From 02f9c16537d2d54fe81068163fb2bf996d5e88a6 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 13 Jan 2022 10:54:19 +0100 Subject: [PATCH 001/204] Initial commit for ThermalConductivity.py --- FModules/get_lf.f90 | 692 +++++++ FModules/get_scattering_q_grid.f90 | 147 ++ FModules/third_order_cond.f90 | 340 ++++ cellconstructor/SSCHA_phonopy_parser.py | 268 +++ cellconstructor/ThermalConductivity.py | 2287 +++++++++++++++++++++++ 5 files changed, 3734 insertions(+) create mode 100644 FModules/get_lf.f90 create mode 100644 FModules/get_scattering_q_grid.f90 create mode 100644 FModules/third_order_cond.f90 create mode 100644 cellconstructor/SSCHA_phonopy_parser.py create mode 100644 cellconstructor/ThermalConductivity.py diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 new file mode 100644 index 00000000..27c18078 --- /dev/null +++ b/FModules/get_lf.f90 @@ -0,0 +1,692 @@ +module get_lf + + contains + + subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, & + energies, ne, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, lineshapes) + + use omp_lib + use third_order_cond + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, ne, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat), energies(ne) + real(kind=DP), intent(in) :: smear(3*nat, nqpt), smear_id(3*nat, nqpt) + real(kind=DP), intent(in) :: T + real(kind=DP), dimension(nirrqpt, 3*nat, ne), intent(out) :: lineshapes + + integer :: iqpt, i, jqpt, tot_qpt, prev_events, nthreads + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q + real(kind=DP), dimension(ne, 3*nat) :: lineshape + complex(kind=DP), dimension(ne, 3*nat) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + + lineshapes(:,:,:) = 0.0_DP + kprim = transpose(inv(rprim)) + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif + + !$OMP PARALLEL DO IF(parallelize) & + !$OMP DEFAULT(SHARED) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, lineshape) + do iqpt = 1, nirrqpt + + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + lineshape(:,:) = 0.0_DP + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix!' + w_neg_freqs = .True. + endif + + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:,:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo + call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & + nfc3, ne, curr_grid, curr_w, fc2, fc3, & + r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, .not. parallelize, self_energy) + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + + call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + + do i = 1, 3*nat + if(w_q(i) .ne. 0.0_DP) then + lineshapes(iqpt, i, :) = lineshape(:,i) + else + lineshapes(iqpt, i, :) = 0.0_DP + endif + enddo + else + lineshapes(iqpt,:,:) = 0.0_DP + endif + + enddo + !$OMP END PARALLEL DO + + + end subroutine calculate_lineshapes + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, T, & + nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) + + use omp_lib + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat) + real(kind=DP), intent(in) :: smear(3*nat, nqpt) + real(kind=DP), intent(in) :: T + complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies + + integer :: iqpt, i, tot_qpt, jqpt, prev_events, nthreads + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q + complex(kind=DP), dimension(3*nat, 3*nat) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + + self_energies(:,:) = 0.0_DP + kprim = transpose(inv(rprim)) + print*, 'Calculating phonon lifetimes in perturbative regime!' + + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif + + !$OMP PARALLEL DO IF(parallelize) & + !$OMP DEFAULT(SHARED) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt) + do iqpt = 1, nirrqpt + + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + w_neg_freqs = .True. + endif + + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:,:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo + call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & + nfc3, 3*nat, curr_grid, curr_w, fc2, fc3, & + r2_2, r3_2, r3_3, kprim, masses, smear, T, w_q, .not. parallelize, self_energy) + + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + + do i = 1, 3*nat + if(w_q(i) .ne. 0.0_DP) then + self_energies(iqpt, i) = self_energy(i,i)/2.0_DP/w_q(i) + else + self_energies(iqpt, i) = complex(0.0_DP, 0.0_DP) + endif + enddo + else + self_energies(iqpt, :) = complex(0.0_DP, 0.0_DP) + endif + + enddo + !$OMP END PARALLEL DO + + + end subroutine calculate_lifetimes_perturbative + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, T, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) + + use omp_lib + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat) + real(kind=DP), intent(in) :: smear(3*nat, nqpt) + real(kind=DP), intent(in) :: T + complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies + + integer :: iqpt, i, prev_events, jqpt, tot_qpt, nthreads + real(kind=DP) :: start_time, curr_time + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q + complex(kind=DP), dimension(3*nat) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + call cpu_time(start_time) + self_energies(:,:) = complex(0.0_DP, 0.0_DP) + kprim = transpose(inv(rprim)) + print*, 'Calculating phonon lifetimes in Lorentzian regime!' + + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif + + !$OMP PARALLEL DO IF(parallelize) & + !$OMP DEFAULT(SHARED) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt) + do iqpt = 1, nirrqpt + + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + !call cpu_time(curr_time) + !print*, 'Since start: ', curr_time - start_time, ' seconds!' + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + w_neg_freqs = .True. + endif + + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo + call calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, nfc3, curr_grid, & + curr_w, fc2, fc3, & + r2_2, r3_2, r3_3, kprim, masses, smear(:,iqpt), T, .not. parallelize, self_energy) + + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + else + self_energy(:) = complex(0.0_DP, 0.0_DP) + endif + + do i = 1, 3*nat + if(w_q(i) .ne. 0.0_DP) then + self_energies(iqpt, i) = self_energy(i)/2.0_DP/w_q(i) + else + self_energies(iqpt, i) = complex(0.0_DP, 0.0_DP) + endif + enddo + + enddo + !$OMP END PARALLEL DO + + + end subroutine calculate_lifetimes + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, & + qgrid, weights, fc2, fc3, & + r2_2, r3_2, r3_3, kprim, masses, smear, T, parallelize, self_energy) + + use omp_lib + use third_order_cond + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nqpt, nat, nfc2, nfc3 + integer, intent(in) :: weights(nqpt) + real(kind=DP), intent(in) :: w_q(3*nat), qpt(3), qgrid(3,nqpt) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat), kprim(3,3) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: masses(nat) + real(kind=DP), intent(in) :: smear(3*nat) + real(kind=DP), intent(in) :: T + complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) + logical, intent(in) :: is_q_gamma, parallelize + complex(kind=DP), intent(out) :: self_energy(3*nat) + + integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 + real(kind=DP), dimension(3) :: kpt, mkpt + real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq + real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq + real(kind=DP), dimension(3*nat, 3) :: freqs_array + complex(kind=DP), dimension(3*nat) :: selfnrg + complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq + complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols + logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg + logical, dimension(3) :: if_gammas + + self_energy = complex(0.0_DP, 0.0_DP) + + !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & + !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & + !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, iat, jat, kat, freqs_array, if_gammas, is_k_neg, is_mk_mq_neg, selfnrg) & + !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & + !$OMP r2_2, w_q, pols_q) & + !$OMP REDUCTION(+:self_energy) + do jqpt = 1, nqpt + is_k_neg = .False. + is_mk_mq_neg = .False. + ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3_pols(:,:,:) = complex(0.0_DP, 0.0_DP) + + kpt = qgrid(:, jqpt) + mkpt = -1.0_DP*qpt - kpt + call interpol_v2(fc3, r3_2, r3_3, kpt, mkpt, ifc3, nfc3, nat) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + + call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) + call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) + if(any(w2_k < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + is_k_neg = .True. + endif + if(any(w2_mk_mq < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + is_mk_mq_neg = .True. + endif + + if(.not. is_k_neg .and. .not. is_mk_mq_neg) then + w_k = sqrt(w2_k) + w_mk_mq = sqrt(w2_mk_mq) + + do iat = 1, nat + do i = 1, 3 + do jat = 1, nat + do j = 1, 3 + do kat = 1, nat + do k = 1, 3 + d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & + ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& + /sqrt(masses(iat)*masses(jat)*masses(kat)) + enddo + enddo + enddo + enddo + enddo + enddo + + do i = 1, 3*nat + do j = 1, 3*nat + do k = 1, 3*nat + do i1 = 1, 3*nat + do j1 = 1, 3*nat + do k1 = 1, 3*nat + d3_pols(k,j,i) = d3_pols(k,j,i) + & + d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) + enddo + enddo + enddo + enddo + enddo + enddo + + freqs_array(:, 1) = w_q + freqs_array(:, 2) = w_k + freqs_array(:, 3) = w_mk_mq + + if_gammas(1) = is_q_gamma + if_gammas(2) = is_k_gamma + if_gammas(3) = is_mk_mq_gamma + + selfnrg = complex(0.0_DP,0.0_DP) + call compute_perturb_selfnrg_single(smear,T, & + freqs_array, if_gammas, d3_pols, 3*nat, selfnrg) + self_energy = self_energy + selfnrg*dble(weights(jqpt)) + endif + enddo + !$OMP END PARALLEL DO + + end subroutine calculate_self_energy_LA + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, ne, qgrid, & + weights, fc2, fc3, & + r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, parallelize, self_energy) + + use omp_lib + use third_order_cond + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nqpt, nat, nfc2, nfc3, ne + integer, intent(in) :: weights(nqpt) + real(kind=DP), intent(in) :: w_q(3*nat), qpt(3), qgrid(3,nqpt) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat), kprim(3,3) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: masses(nat) + real(kind=DP), intent(in) :: smear(3*nat), energies(ne) + real(kind=DP), intent(in) :: T + complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) + logical, intent(in) :: is_q_gamma, parallelize + complex(kind=DP), intent(out) :: self_energy(ne, 3*nat) + + integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 + real(kind=DP), dimension(3) :: kpt, mkpt + real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq + real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq + real(kind=DP), dimension(3*nat, 3) :: freqs_array + complex(kind=DP), dimension(ne, 3*nat) :: selfnrg + complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq + complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols + logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg + logical, dimension(3) :: if_gammas + + self_energy = complex(0.0_DP, 0.0_DP) + + !$OMP PARALLEL DO IF(parallelize) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & + !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & + !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & + !$OMP T, energies, ne, w_q, pols_q,weights, kprim) & + !$OMP REDUCTION(+:self_energy) + do jqpt = 1, nqpt + is_k_neg = .False. + is_mk_mq_neg = .False. + ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3_pols(:,:,:) = complex(0.0_DP, 0.0_DP) + + kpt = qgrid(:, jqpt) + mkpt = -1.0_DP*qpt - kpt + call interpol_v2(fc3, r3_2, r3_3, kpt, mkpt, ifc3, nfc3, nat) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + + call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) + call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) + if(any(w2_k < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + is_k_neg = .True. + endif + if(any(w2_mk_mq < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!' + is_mk_mq_neg = .True. + endif + + if(.not. is_k_neg .and. .not. is_mk_mq_neg) then + w_k = sqrt(w2_k) + w_mk_mq = sqrt(w2_mk_mq) + + do iat = 1, nat + do i = 1, 3 + do jat = 1, nat + do j = 1, 3 + do kat = 1, nat + do k = 1, 3 + d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & + ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& + /sqrt(masses(iat)*masses(jat)*masses(kat)) + enddo + enddo + enddo + enddo + enddo + enddo + + do i = 1, 3*nat + do j = 1, 3*nat + do k = 1, 3*nat + do i1 = 1, 3*nat + do j1 = 1, 3*nat + do k1 = 1, 3*nat + d3_pols(k,j,i) = d3_pols(k,j,i) + & + d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) + enddo + enddo + enddo + enddo + enddo + enddo + + freqs_array(:, 1) = w_q + freqs_array(:, 2) = w_k + freqs_array(:, 3) = w_mk_mq + + if_gammas(1) = is_q_gamma + if_gammas(2) = is_k_gamma + if_gammas(3) = is_mk_mq_gamma + + selfnrg = complex(0.0_DP,0.0_DP) + call compute_diag_dynamic_bubble_single(energies, smear, T, freqs_array, if_gammas, d3_pols, ne, 3*nat, selfnrg) + + self_energy = self_energy + selfnrg*dble(weights(jqpt)) + endif + enddo + !$OMP END PARALLEL DO + + end subroutine calculate_self_energy_P + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine check_if_gamma(nat, q, kprim, w2_q, is_gamma) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nat + real(kind=DP), dimension(3), intent(in) :: q + real(kind=DP), intent(in) :: kprim(3,3) + + real(kind=DP), dimension(3*nat), intent(inout) :: w2_q + logical, intent(out) :: is_gamma + + integer :: iat, i1, j1, k1 + real(kind=DP) :: ikprim(3,3), red_q(3) + + ikprim = inv(kprim) + is_gamma = .FALSE. + if(all(abs(q) < 1.0d-6)) then + is_gamma = .TRUE. + do iat = 1, 3 + w2_q(iat) = 0.0_DP + enddo + else + red_q(:) = 0.0_DP + do iat = 1, 3 + red_q = red_q + q(iat)*ikprim(iat, :) + enddo + do iat = 1, 3 + red_q(iat) = red_q(iat) - dble(NINT(red_q(iat))) + enddo + if(all(abs(red_q) < 1.0d-6)) then + is_gamma = .TRUE. + do iat = 1, 3 + w2_q(iat) = 0.0_DP + enddo + endif + endif + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + function inv(A) result(Ainv) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + real(kind=DP),intent(in) :: A(:,:) + real(kind=DP) :: Ainv(size(A,1),size(A,2)) + real(kind=DP) :: work(size(A,1)) ! work array for LAPACK + integer :: n,info,ipiv(size(A,1)) ! pivot indices + + ! Store A in Ainv to prevent it from being overwritten by LAPACK + Ainv = A + n = size(A,1) + ! DGETRF computes an LU factorization of a general M-by-N matrix A + ! using partial pivoting with row interchanges. + call DGETRF(n,n,Ainv,n,ipiv,info) + if (info.ne.0) stop 'Matrix is numerically singular!' + ! DGETRI computes the inverse of a matrix using the LU factorization + ! computed by DGETRF. + call DGETRI(n,Ainv,n,ipiv,work,n,info) + if (info.ne.0) stop 'Matrix inversion failed!' + end function inv + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nfc2, nat + real(kind=DP), dimension(nfc2, 3*nat, 3*nat), intent(in) :: fc2 + real(kind=DP), dimension(3, nfc2), intent(in) :: r2_2 + real(kind=DP), dimension(nat), intent(in) :: masses + real(kind=DP), dimension(3), intent(in) :: q + + real(kind=DP), dimension(3*nat), intent(out) :: w2_q + complex(kind=DP), dimension(3*nat, 3*nat), intent(out) :: pols_q + + integer :: ir, iat, jat, INFO, LWORK, i, j + complex(kind=DP), dimension(6*nat + 1) :: WORK + real(kind=DP), dimension(9*nat - 2) :: RWORK + complex(kind=DP), dimension(3*nat, 3*nat) :: pols_q1 + real(kind=DP) :: phase + + + pols_q1 = complex(0.0_DP,0.0_DP) + + do ir = 1, nfc2 + phase = dot_product(r2_2(:,ir), q)*2.0_DP*PI + pols_q1 = pols_q1 + fc2(ir,:,:)*exp(complex(0.0_DP, phase)) + enddo + + do iat = 1, nat + do i = 1, 3 + do jat = 1, nat + do j = 1, 3 + pols_q1(j + 3*(jat - 1),i + 3*(iat - 1)) = pols_q1(j + 3*(jat - 1),i + 3*(iat - 1))/sqrt(masses(iat)*masses(jat)) + enddo + enddo + enddo + enddo + + pols_q = (pols_q1 + conjg(transpose(pols_q1)))/2.0_DP + LWORK = -1 + call zheev('V', 'L', 3*nat, pols_q, 3*nat, w2_q, WORK, LWORK, RWORK, INFO) + LWORK = MIN( size(WORK), INT( WORK( 1 ) ) ) + call zheev('V', 'L', 3*nat, pols_q, 3*nat, w2_q, WORK, LWORK, RWORK, INFO) + + end subroutine + +end module get_lf diff --git a/FModules/get_scattering_q_grid.f90 b/FModules/get_scattering_q_grid.f90 new file mode 100644 index 00000000..92ac1a3a --- /dev/null +++ b/FModules/get_scattering_q_grid.f90 @@ -0,0 +1,147 @@ + + module scattering_grids + + contains + + subroutine get_scattering_q_grid(rotations, irrqgrid, qgrid, nirrqpt, nqpt, nsym, & + scattering_grid, scattering_weights) + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + + integer, intent(in) :: nirrqpt, nqpt, nsym + real(kind=DP), intent(in) :: rotations(nsym,3,3) + real(kind=DP), intent(in) :: irrqgrid(nirrqpt, 3), qgrid(nqpt, 3) + + real(kind=DP), intent(out) :: scattering_grid(nirrqpt, nqpt, 3) + integer, intent(out) :: scattering_weights(nirrqpt, nqpt) + + integer :: iqpt, jqpt, isym, jsym, isg, nsg, ilist, lenlist + integer :: sg_ind(nsym) + real(kind=DP) :: q1(3), q2(3), q3(3), q21(3), q31(3) + logical :: in_list + + scattering_grid(:,:,:) = 0.0_DP + scattering_weights(:,:) = 0 + + do iqpt = 1, nirrqpt + q1 = irrqgrid(iqpt, :) + + !sg_ind(:) = 0 + !isg = 0 + !do isym = 1, nsym + ! if(same_vector(q1, matmul(rotations(isym,:,:), q1))) then + ! isg = isg + 1 + ! sg_ind(isg) = isym + ! endif + !enddo + !nsg = isg + !print*, 'Size of the small group of ', iqpt, ' q point is ', nsg + + lenlist = 0 + do jqpt = 1, nqpt + q2 = qgrid(jqpt, :) + q3 = -1.0_DP*q1 - q2 + in_list = .False. + + do ilist = 1, lenlist + if(.not. in_list) then + q21 = scattering_grid(iqpt, ilist, :) + q31 = -1.0_DP*q1 - q21 + if(same_vector(q21, q3) .and. same_vector(q31, q2)) then + in_list = .True. + scattering_weights(iqpt, ilist) = scattering_weights(iqpt, ilist) + 1 + EXIT + ! else + ! do isym = 1, nsg + ! jsym = sg_ind(isym) + ! if(same_vector(matmul(rotations(jsym,:,:), q2), q21) .and. & + ! same_vector(matmul(rotations(jsym,:,:), q3), q31)) then + ! in_list = .True. + ! scattering_weights(iqpt, ilist) = scattering_weights(iqpt, ilist) + 1 + ! EXIT + !else if(same_vector(q2, matmul(rotations(jsym,:,:), q31)) .and. & + !same_vector(q3, matmul(rotations(jsym,:,:), q21))) then + ! in_list = .True. + ! scattering_weights(iqpt, ilist) = scattering_weights(iqpt, ilist) + 1 + ! EXIT + ! endif + ! enddo + endif + endif + enddo + + if(.not. in_list) then + lenlist = lenlist + 1 + scattering_grid(iqpt, lenlist, :) = q2 + scattering_weights(iqpt, lenlist) = scattering_weights(iqpt, lenlist) + 1 + endif + + enddo + !print*, 'Final number of scattering events: ', lenlist + enddo + + end subroutine get_scattering_q_grid + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + logical function same_vector(v1, v2) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + + real(kind=DP), intent(in) :: v1(3), v2(3) + + integer :: i, j, k + real(kind=DP) :: v3(3) + logical :: same + same = .False. + if(all(abs(v1 - v2) < 1.0d-6)) then + same = .True. + else + do i = -1, 1 + if(.not. same) then + do j = -1, 1 + if(.not. same) then + do k = -1, 1 + v3 = v2 + (/dble(i), dble(j), dble(k)/) + if(all(abs(v1 - v3) < 1.0d-6)) then + same = .True. + EXIT + endif + enddo + endif + enddo + endif + enddo + endif + same_vector = same + return + + end function + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + logical function same_vector_nopbc(v1, v2) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + + real(kind=DP), intent(in) :: v1(3), v2(3) + + integer :: i, j, k + real(kind=DP) :: v3(3) + logical :: same + + same = .False. + if(all(abs(v1 - v2) < 1.0d-6)) then + same = .True. + endif + + same_vector_nopbc = same + return + + end function + +end module diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 new file mode 100644 index 00000000..1df43120 --- /dev/null +++ b/FModules/third_order_cond.f90 @@ -0,0 +1,340 @@ +module third_order_cond + + contains + + subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) + IMPLICIT NONE + ! + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + INTEGER, intent(IN) :: nat, n_blocks + REAL(DP), intent(IN) :: R2(3,n_blocks),R3(3,n_blocks) + REAL(DP),INTENT(in) :: fc(n_blocks,3*nat,3*nat,3*nat) + REAL(DP),INTENT(in) :: q2(3), q3(3) + COMPLEX(DP),INTENT(out) :: fc_interp(3*nat, 3*nat, 3*nat) + ! + REAL(DP), parameter :: tpi=3.14159265358979323846_DP*2.0_DP + REAL(DP) :: arg + COMPLEX(DP) :: phase + INTEGER :: i_block, a,b,c + ! + fc_interp = (0._dp, 0._dp) + ! + + DO i_block = 1, n_blocks + arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) + phase = CMPLX(Cos(arg),Sin(arg), kind=DP) + ! + DO c = 1,3*nat + DO b = 1,3*nat + DO a = 1,3*nat + fc_interp(a,b,c) = fc_interp(a,b,c) + phase*fc(i_block,a,b,c) + ENDDO + ENDDO + ENDDO + ! + END DO + + end subroutine interpol_v2 + + subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod,bubble) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + complex(kind=DP), dimension(ne, n_mod),intent(OUT) :: bubble + + real(kind=DP), intent(IN) :: energies(ne) + real(kind=DP), intent(IN) :: sigma(n_mod) + real(kind=DP), intent(IN) :: T + real(kind=DP), intent(IN) :: freq(n_mod,3) + logical , intent(IN) :: is_gamma(3) + complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 + integer, intent(IN) :: n_mod, ne + + real(kind=DP) :: q2(n_mod,3),q3(n_mod,3) + complex(kind=DP) :: Lambda_23(ne) + integer :: i, rho2, rho3, nu,mu + logical, parameter :: static_limit = .false. + + q2(:,1)=freq(:,2) + q3(:,1)=freq(:,3) + + q2(:,2)=0.0_dp + q3(:,2)=0.0_dp + do i = 1, n_mod + if (.not. is_gamma(2) .or. i > 3) q2(i,2)=1.0_dp/freq(i,2) + if (.not. is_gamma(3) .or. i > 3) q3(i,2)=1.0_dp/freq(i,3) + end do + + call bose_freq(T, n_mod, freq(:,2), q2(:,3)) + call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + + + bubble=(0.0_dp,0.0_dp) + + DO rho3=1,n_mod + DO rho2=1,n_mod + ! + ! call Lambda_dynamic_single(ne,n_mod,energies,sigma,T,static_limit,q2(rho2,:),q3(rho3,:),Lambda_23) + ! + DO mu = 1,n_mod + ! + call Lambda_dynamic_single(ne,energies,sigma(mu),T,static_limit,q2(rho2,:),q3(rho3,:),Lambda_23) + ! + ! + bubble(:,mu) = bubble(:,mu) + & + CONJG(D3(mu,rho2,rho3))*Lambda_23*D3(mu,rho2,rho3) + ! + END DO + ! + END DO + END DO + ! + end subroutine compute_diag_dynamic_bubble_single + + subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod,selfnrg) + + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + complex(kind=DP), dimension(n_mod),intent(OUT) :: selfnrg + + real(kind=DP), intent(IN) :: sigma(n_mod) + real(kind=DP), intent(IN) :: T + real(kind=DP), intent(IN) :: freq(n_mod,3) + logical , intent(IN) :: is_gamma(3) + complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 + integer, intent(IN) :: n_mod + + real(kind=DP) :: q2(n_mod,3),q3(n_mod,3) + complex(kind=DP) :: Lambda_23_freq + integer :: i, rho2, rho3, nu,mu + + q2(:,1)=freq(:,2) + q3(:,1)=freq(:,3) + + q2(:,2)=0.0_dp + q3(:,2)=0.0_dp + do i = 1, n_mod + if (.not. is_gamma(2) .or. i > 3) q2(i,2)=1.0_dp/freq(i,2) + if (.not. is_gamma(3) .or. i > 3) q3(i,2)=1.0_dp/freq(i,3) + end do + + call bose_freq(T, n_mod, freq(:,2), q2(:,3)) + call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + + + selfnrg=(0.0_dp,0.0_dp) + + DO mu = 1,n_mod + DO rho3=1,n_mod + DO rho2=1,n_mod + !if(abs(freq(mu, 1)**2 - (q2(rho2,1) + q3(rho3,1)**2)) < (3.0_DP*sigma(mu))**2 .or. & + ! abs(freq(mu, 1)**2 - (q2(rho2,1) - q3(rho3,1)**2)) < (3.0_DP*sigma(mu))**2) then + + call Lambda_dynamic_value_single(n_mod,freq(mu,1),sigma(mu),T,q2(rho2,:),q3(rho3,:),Lambda_23_freq) + ! + + selfnrg(mu) = selfnrg(mu) + CONJG(D3(mu,rho2,rho3))*Lambda_23_freq*D3(mu,rho2,rho3) + ! + !endif + END DO + END DO + END DO + ! + end subroutine compute_perturb_selfnrg_single + + subroutine compute_spectralf_diag_single(sigma,ener,d2_freq,selfnrg,nat,ne,spectralf) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + real(kind=dp),parameter :: pi = 3.141592653589793_dp + ! + real(kind=dp), intent(in) :: ener(ne) + real(kind=dp), intent(in) :: sigma(3*nat) + integer, intent(in) :: ne,nat + real(kind=dp), intent(in) :: d2_freq(3*nat) + complex(kind=dp), intent(in) :: selfnrg(ne,3*nat) + ! + real(kind=dp), intent(out) :: spectralf(ne,3*nat) + ! + integer :: nat3,mu,ie + real(kind=dp) :: a,b,denom,num + ! + nat3=3*nat + spectralf=0.0_dp + ! + DO mu = 1,nat3 + DO ie = 1, ne + + a = ener(ie)**2-sigma(mu)**2-d2_freq(mu)**2-DBLE(selfnrg(ie,mu)) + b = 2*sigma(mu)*ener(ie)-DIMAG(selfnrg(ie,mu)) + + num = ener(ie)*b + denom = (a**2+b**2)*pi + ! + IF(ABS(denom)/=0._dp)THEN + spectralf(ie,mu) = num / denom + ELSE + spectralf(ie,mu) = 0._dp + ENDIF + ENDDO + ENDDO + ! + end subroutine compute_spectralf_diag_single + + subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,Lambda_out) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + complex(kind=DP), intent(out) :: Lambda_out(ne) + integer, intent(in) :: ne + logical, intent(in) :: static_limit + real(kind=DP), intent(in) :: energies(ne), sigma + real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) + real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 + real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& + omega_M,omega_M2 + complex(kind=DP) :: reg, ctm_P, ctm_M, ctm(ne) + integer :: ie + ! + w2=w_q2(1) + w3=w_q3(1) + w2m1=w_q2(2) + w3m1=w_q3(2) + n2=w_q2(3) + n3=w_q3(3) + ! + bose_P = 1 + n2 + n3 + omega_P = w3+w2 + omega_P2 = (omega_P)**2 + ! + bose_M = n3-n2 + omega_M = w3-w2 + omega_M2 = (omega_M)**2 + ! + IF(static_limit) THEN ! sigma and energy do not count + ! + IF(ABS(omega_P)>0._dp)THEN + ctm_P = bose_P /omega_P + ELSE + ctm_P = 0._dp + ENDIF + ! + IF(ABS(omega_M)>1.e-5_dp)THEN + ctm_M = bose_M /omega_M + ELSE + IF(T>0._dp.and.ABS(omega_P)>0._dp)THEN + ctm_M = df_bose(0.5_dp * omega_P, T) + ELSE + ctm_M = 0._dp + ENDIF + ENDIF + ! + ctm = ctm_P - ctm_M + ELSE + DO ie = 1,ne + reg = CMPLX(energies(ie), sigma, kind=DP)**2 + ctm_P = bose_P *omega_P/(omega_P2-reg) + ctm_M = bose_M *omega_M/(omega_M2-reg) + ctm(ie) = ctm_P - ctm_M + END DO + END IF + ! + lambda_out=-ctm * w2m1*w3m1/4.0_dp + ! + end subroutine Lambda_dynamic_single + + subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,Lambda_out) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + complex(kind=DP), intent(out) :: Lambda_out + integer, intent(in) :: n_mod + real(kind=DP), intent(in) :: sigma, value + real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) + real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 + real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& + omega_M,omega_M2 + complex(kind=DP) :: reg, ctm_P, ctm_M, ctm + integer :: ie, isigma,mu + ! + w2=w_q2(1) + w3=w_q3(1) + w2m1=w_q2(2) + w3m1=w_q3(2) + n2=w_q2(3) + n3=w_q3(3) + ! + bose_P = 1 + n2 + n3 + omega_P = w3+w2 + omega_P2 = (omega_P)**2 + ! + bose_M = n3-n2 + omega_M = w3-w2 + omega_M2 = (omega_M)**2 + ! + reg = CMPLX(value, sigma, kind=DP)**2 + ctm_P = bose_P *omega_P/(omega_P2-reg) + ctm_M = bose_M *omega_M/(omega_M2-reg) + ctm = ctm_P - ctm_M + ! + lambda_out=-ctm * w2m1*w3m1/4.0_dp + ! + end subroutine Lambda_dynamic_value_single +! +! ======================== accessory routines ======================================== +! + SUBROUTINE bose_freq(T, n_mod, freq, bose) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + ! + REAL(DP),INTENT(out) :: bose(n_mod) + ! + REAL(DP),INTENT(in) :: T + INTEGER,INTENT(in) :: n_mod + REAL(DP),INTENT(in) :: freq(n_mod) + ! + IF(T==0._dp)THEN + bose = 0._dp + RETURN + ENDIF + ! + WHERE (freq > 0._dp) + bose = f_bose(freq, T) + ELSEWHERE + bose = 0._dp + ENDWHERE + ! + END SUBROUTINE bose_freq +! + ELEMENTAL FUNCTION f_bose(freq,T) ! bose (freq,T) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + ! + REAL(DP) :: f_bose + ! + REAL(DP),INTENT(in) :: freq,T + ! + REAL(DP), parameter :: K_BOLTZMANN_RY= 1.3806504E-23_DP /(4.35974394E-18_DP/2) !K_BOLTZMANN_SI / (HARTREE_SI/2) + REAL(DP) :: Tm1 + ! + Tm1 = 1/(T*K_BOLTZMANN_RY) + f_bose = 1 / (EXP(freq*Tm1) - 1) + ! + END FUNCTION f_bose +! + FUNCTION df_bose(freq,T) ! d bose(freq,T)/d freq + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + REAL(DP), parameter :: K_BOLTZMANN_RY= 1.3806504E-23_DP /(4.35974394E-18_DP/2) !K_BOLTZMANN_SI / (HARTREE_SI/2) + ! + REAL(DP) :: df_bose + ! + REAL(DP),INTENT(in) :: freq,T + ! + REAL(KIND=DP) :: expf,Tm1 + ! + Tm1 = 1/(T*K_BOLTZMANN_RY) + expf = EXP(freq*Tm1) + df_bose = -Tm1 * expf / (expf-1)**2 + ! + END FUNCTION df_bose + +end module diff --git a/cellconstructor/SSCHA_phonopy_parser.py b/cellconstructor/SSCHA_phonopy_parser.py new file mode 100644 index 00000000..c7d88a30 --- /dev/null +++ b/cellconstructor/SSCHA_phonopy_parser.py @@ -0,0 +1,268 @@ +import numpy as np +import phonopy + +import cellconstructor as CC + +import cellconstructor.Structure as Structure +import cellconstructor.ForceTensor +import cellconstructor.Phonons as Phonons +import cellconstructor.Methods as Methods +import cellconstructor.symmetries as symmetries +import cellconstructor.Spectral +from cellconstructor.Units import * +from phono3py.phonon3.fc3 import set_permutation_symmetry_compact_fc3, set_permutation_symmetry_fc3, set_translational_invariance_compact_fc3, set_translational_invariance_fc3, cutoff_fc3_by_zero, distribute_fc3 +from phono3py.phonon3.dataset import get_displacements_and_forces_fc3 +from phonopy.harmonic.force_constants import compact_fc_to_full_fc + +EV_TO_J = 1.602176634e-19 +AU = 1.66053906660e-27 + +# Check if two vectors are same if we account for periodic boundary conditions +def same_vectors(vec1, vec2, cell): + rvec1 = np.dot(vec1, cell) + rvec2 = np.dot(vec2, cell) + if(np.linalg.norm(rvec1 - rvec2) < 1.0-6): + return True + else: + same = False + for ix in range(-1,2): + if(not same): + for iy in range(-1,2): + if(not same): + for iz in range(-1,2): + rvec3 = rvec2 + np.array([ix,iy,iz]) + if(np.linalg.norm(rvec1 - rvec3) < 1.0-6): + same = True + break + return same + +# Rewrite phonopy force constants to a format identical to CC.ForceTensor one +# Better use sscha_phonons_from_phonopy ! +def phonopy_fc2_to_tensor2(fc2, phonon): + s2u = phonon.supercell.s2u_map.copy() + u2s = phonon.supercell.u2s_map.copy() + nat_uc = len(u2s) + nat = len(s2u) + if(nat%nat_uc == 0): + nuc = np.int(np.round(float(nat)/float(nat_uc))) + else: + print('Number of unit cell could not be determined from the number of atoms!', nat, nat_uc) + if(len(fc2) == nat_uc): + indices = np.arange(nat_uc) + elif(len(fc2) == nat): + indices = u2s.copy() + else: + raise RuntimeError('Unexpected number of pairs in second order force constants! ', len(fc2)) + ind_s = np.zeros_like(s2u) + for iat in range(nat): + for jat in range(nat_uc): + if(s2u[iat] == u2s[jat]): + ind_s[iat] = jat + vecs = phonon.supercell.scaled_positions - phonon.supercell.scaled_positions[0] + for iat in range(nat): + for ix in range(3): + if(vecs[iat][ix] < -1.0e-3): + vecs[iat][ix] += 1.0 + elif(vecs[iat][ix] > 0.999): + vecs[iat][ix] -= 1.0 + + vecs = np.round(vecs, 5) + rvec = vecs[0:nuc] +# rvec = np.dot(rvec, phonon.supercell.cell) +# vecs = np.dot(vecs, phonon.supercell.cell) + invcell = np.linalg.inv(phonon.primitive.cell) + ind_u = np.zeros_like(s2u) + for iat in range(nat): + found = False + lvec = vecs[iat] - vecs[s2u[iat]] + for ix in range(3): + if(lvec[ix] < -1.0e-3): + lvec[ix] += 1.0 + elif(lvec[ix] > 0.999): + lvec[ix] -= 1.0 + for iuc in range(nuc): + if(np.linalg.norm(lvec - rvec[iuc]) < 1.0e-4): + ind_u[iat] = iuc + found = True + break + if(not found): + print('Could not find the unit cell of atom: ', iat) + print(lvec) + print(ind_u) + sscha_fc2 = np.zeros((nuc, 3*nat_uc, 3*nat_uc)) + print(ind_s) + print(indices) + for iat in range(nat_uc): + for jat in range(nat): + iuc = ind_u[jat] + sscha_fc2[iuc, 3*iat:3*(iat+1), 3*ind_s[jat]:3*(ind_s[jat] + 1)] = fc2[indices[iat]][jat] + rvec = np.dot(rvec, phonon.supercell.cell) + + return sscha_fc2, rvec + +# Generate CC.Structure from PhonopyAtoms +def get_sscha_structure_from_phonopy(phatoms): + + sscha_structure = Structure.Structure(nat = len(phatoms.positions)) + sscha_structure.coords = phatoms.positions + sscha_structure.N_atoms = len(phatoms.positions) + sscha_structure.atoms = phatoms.symbols + sscha_structure.unit_cell = phatoms.cell + sscha_structure.has_unit_cell = True + for iat in range(sscha_structure.N_atoms): + sscha_structure.masses[sscha_structure.atoms[iat]] = phatoms.masses[iat]/MASS_RY_TO_UMA + + return sscha_structure + +# Get Cellconstructor.Phonons from Phonopy object +def sscha_phonons_from_phonopy(phonon): + + sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure + sscha_supercell = get_sscha_structure_from_phonopy(phonon.supercell) + + nat_uc = sscha_structure.N_atoms + nat_sc = sscha_supercell.N_atoms + + q_grid = symmetries.GetQGrid(sscha_structure.unit_cell, np.diag(phonon.supercell_matrix)) + gamma_index = np.argmin(np.sum(np.array(q_grid)**2, axis = 1)) + q_grid[gamma_index] = q_grid[0].copy() + q_grid[0] = np.zeros(3, dtype = np.double) + dyn = Phonons.Phonons(sscha_structure, len(q_grid)) + dyn.q_tot = q_grid + + if(len(phonon.force_constants) == nat_sc): + fc2 = phonon.force_constants.copy()/RY_TO_EV*BOHR_TO_ANGSTROM**2 + elif(len(phonon.force_constants) == nat_uc): + fc2 = compact_fc_to_full_fc(phonon, phonon.force_constants) + fc2 *= BOHR_TO_ANGSTROM**2/RY_TO_EV + else: + raise RuntimeError('Number of force constants does not match expected phonopy formats! ') + + sscha_fc2 = np.zeros( (3*nat_sc, 3*nat_sc), dtype = np.double) + for iat in range(nat_sc): + for jat in range(nat_sc): + sscha_fc2[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = fc2[iat, jat] + + dynq = Phonons.GetDynQFromFCSupercell(sscha_fc2, np.array(dyn.q_tot), sscha_structure, sscha_supercell) + dyn.dynmats = dynq + dyn.AdjustQStar() + + return dyn + + +# Get ForceTensor.Tensor3 from Phono3py object +def phonopy_fc3_to_tensor3(tc): + + unitcell = get_sscha_structure_from_phonopy(tc.primitive) + supercell = get_sscha_structure_from_phonopy(tc.supercell) + uc_nat = unitcell.N_atoms + sc_nat = supercell.N_atoms + if(uc_nat in tc.fc3.shape[0:3]): + tc.generate_displacements() + supercells = tc.supercells_with_displacements + tc.fc3 = force_constants_3rd_order + fcart_dummy = [] + for isup in range(len(supercells)): + fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) + tc.forces = fcart_dummy + disps, _ = get_displacements_and_forces_fc3(tc.dataset) + first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) + s2p_map = tc.primitive.s2p_map + p2s_map = tc.primitive.p2s_map + p2p_map = tc.primitive.p2p_map + s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") + for i in first_disp_atoms: + assert i in p2s_map + target_atoms = [i for i in p2s_map if i not in first_disp_atoms] + rotations = tc.symmetry.symmetry_operations["rotations"] + permutations = tc.symmetry.atomic_permutations + distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) + + tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell, np.diag(tc.supercell_matrix)) + + aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) + for iat in range(sc_nat): + for jat in range(sc_nat): + for kat in range(sc_nat): + for i in range(3): + for j in range(3): + for k in range(3): + aux_tensor[iat*3+i, jat*3+j, kat*3+k] = tc.fc3[iat,jat,kat,i,j,k] + + aux_tensor *= BOHR_TO_ANGSTROM**3/RY_TO_EV + tensor3.SetupFromTensor(aux_tensor) + + return tensor3 + +def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): + + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc != np.shape(red_vecs_SSCHA)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order = np.zeros(np.shape(red_vecs_SSCHA)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,3,3)) + for iuc in range(nuc): + for iat in range(nat): + for jat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**2 + +def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): + + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA_1 = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_SSCHA_2 = np.round(SSCHA_tensor.x_r_vector3.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc**2 != np.shape(red_vecs_SSCHA_1)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order_1 = np.zeros(np.shape(red_vecs_SSCHA_1)[1], dtype = int) + unit_cell_order_2 = np.zeros(np.shape(red_vecs_SSCHA_2)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA_1)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_1[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_1[iuc] = iat + for iuc in range(np.shape(red_vecs_SSCHA_2)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_2[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_2[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,nuc*nat,3,3,3)) + for iuc in range(nuc**2): + for iat in range(nat): + for jat in range(nat): + for kat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order_1[iuc]][kat*nuc + unit_cell_order_2[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1), 3*kat:3*(kat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**3 diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py new file mode 100644 index 00000000..4c4cae00 --- /dev/null +++ b/cellconstructor/ThermalConductivity.py @@ -0,0 +1,2287 @@ +#!/usr/bin/env python2 +# -*- coding: utf-8 -*- + +from __future__ import print_function +from __future__ import division + +import numpy as np +import os, sys +import scipy, scipy.optimize + +# Import the Fortran Code +import symph +import thirdorder +import itertools +import thermal_conductivity + +import cellconstructor as CC +import cellconstructor.Phonons as Phonons +import cellconstructor.Methods as Methods +import cellconstructor.symmetries as symmetries +import cellconstructor.Spectral +from cellconstructor.Units import A_TO_BOHR, BOHR_TO_ANGSTROM, RY_TO_CM, ELECTRON_MASS_UMA, MASS_RY_TO_UMA, HBAR, K_B, RY_TO_EV +import spglib +from scipy import stats +import warnings + +import time + + +try: + from mpi4py import MPI + __MPI__ = True +except: + __MPI__ = False + +try: + import spglib + __SPGLIB__ = True +except: + __SPGLIB__ = False + +__EPSILON__ = 1e-5 +__EPSILON_W__ = 3e-9 +HBAR_JS = 1.054571817e-34 +HPLANCK = HBAR_JS*2.0*np.pi +RY_TO_J = 2.1798741e-18 +HBAR_RY = HBAR_JS/RY_TO_J +AU = 1.66053906660e-27 +EV_TO_J = 1.602176634e-19 +RY_TO_THZ = RY_TO_CM/0.0299792458 +SSCHA_TO_THZ = np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM/100.0/2.0/np.pi +SSCHA_TO_MS = np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM +KB = 1.380649e-23 +STR_FMT = '<15' + +# Abundance of isotopes in nature taken from https://www.chem.ualberta.ca/~massspec/atomic_mass_abund.pdf +natural_isotopes = {\ + 'H' :[[0.9999, 1.0078], [0.0001, 2.0141]],\ + 'He':[[1.0000, 4.0026]],\ + 'Li':[[0.0759, 6.0151], [0.9241, 7.0160]],\ + 'Be':[[1.0000, 9.0122]],\ + 'B' :[[0.1990, 10.0129], [0.8010, 11.0093]],\ + 'C' :[[0.9893, 12.0000], [0.0107, 13.0033]],\ + 'N' :[[0.9963, 14.0030], [0.0037, 15.0001]],\ + 'O' :[[0.9976, 15.9949], [0.0003, 16.9991], [0.0021, 17.9991]],\ + 'F' :[[1.0000, 18.9984]],\ + 'Ne':[[0.9048, 19.9924], [0.0027, 20.9938], [0.0925, 21.9913]],\ + 'Na':[[1.0000, 22.9898]],\ + 'Mg':[[0.7899, 23.9850], [0.1000, 24.9858], [0.1101, 25.9825]],\ + 'Al':[[1.0000, 26.9815]],\ + 'Si':[[0.9223, 27.9769], [0.0468, 28.9764], [0.0309, 29.9737]],\ + 'P' :[[1.0000, 30.9737]],\ + 'S' :[[0.9493, 31.9720], [0.0076, 32.9714], [0.0429, 33.9679], [0.0002, 35.9671]],\ + 'Cl':[[0.7578, 34.9688], [0.2422, 36.9659]],\ + 'Ar':[[0.0034, 35.9675], [0.0006, 37.9627], [0.9960, 39.9624]],\ + 'K' :[[0.9326, 38.9637], [0.0001, 39.9640], [0.0672, 40.9618]],\ + 'Ca':[[0.9694, 39.9626], [0.0065, 41.9586], [0.0209, 43.9555], [0.0001, 42.9588], [0.0001, 47.9525]],\ + 'Sc':[[1.0000, 44.9559]],\ + 'Ti':[[0.0825, 45.9526], [0.0744, 46.9518], [0.7372, 47.9479], [0.0541, 48.9479], [0.0518, 49.9448]],\ + 'Va':[[0.0025, 49.9472], [0.9975, 50.9440]],\ + 'Cr':[[0.0435, 49.9460], [0.8379, 51.9405], [0.0950, 52.9406], [0.0236, 53.9389]],\ + 'Mn':[[1.0000, 54.9380]],\ + 'Fe':[[0.0585, 53.9396], [0.9175, 55.9349], [0.0212, 56.9354], [0.0028, 57.9332]],\ + 'Co':[[1.0000, 58.9332]],\ + 'Ni':[[0.6808, 57.9353], [0.2622, 59.9308], [0.0114, 60.9311], [0.0363, 61.9283], [0.0093, 63.9279]],\ + 'Cu':[[0.6917, 62.9296], [0.3083, 64.9278]],\ + 'Zn':[[0.4863, 63.9291], [0.2790, 65.9260], [0.0410, 66.9271], [0.1875, 67.9248], [0.0062, 69.9253]],\ + 'Ga':[[0.6011, 68.9256], [0.3989, 70.9247]],\ + 'Ge':[[0.2084, 69.9242], [0.2754, 71.9220], [0.0773, 72.9234], [0.3628, 73.9211], [0.0761, 75.9214]],\ + 'As':[[1.0000, 74.9216]],\ + 'Se':[[0.0089, 73.9224], [0.0937, 75.9192], [0.0763, 76.9199], [0.2377, 77.9173], [0.4961, 79.9165], [0.0873, 81.9167]],\ + 'Br':[[0.5069, 78.9183], [0.4931, 80.9163]],\ + 'Kr':[[0.0035, 77.9204], [0.0228, 79.9164], [0.1158, 81.9135], [0.1149, 82.9141], [0.5700, 83.9115], [0.1730, 85.9106]],\ + 'Rb':[[0.7217, 84.9118], [0.2783, 86.9092]],\ + 'Sr':[[0.0056, 83.9134], [0.0986, 85.9093], [0.0700, 86.9089], [0.8258, 87.9056]],\ + 'Y' :[[1.0000, 88.9058]],\ + 'Zr':[[0.5145, 89.9047], [0.1122, 90.9056], [0.1715, 91.9050], [0.1738, 93.9063], [0.0280, 95.9083]],\ + 'Nb':[[1.0000, 92.9064]],\ + 'Mo':[[0.1484, 91.9068], [0.0925, 93.9050], [0.1592, 94.9058], [0.1668, 95.9046], [0.0955, 96.9060], [0.2413, 97.9054], [0.0963, 99.9075]],\ + 'Tc':[[1.0000, 97.9072]],\ + 'Ru':[[0.0554, 95.9076], [0.0187, 97.9053], [0.1276, 98.9059], [0.1260, 99.9042], [0.1706, 100.9056], [0.3155, 101.9043], [0.1862, 103.9054]],\ + 'Rh':[[1.0000, 102.9055]],\ + 'Pd':[[0.0102, 101.9056], [0.1114, 103.9040], [0.2233, 104.9051], [0.2733, 105.9035], [0.2646, 107.9040], [0.1172, 109.9052]],\ + 'Ag':[[0.5184, 106.9051], [0.4816, 108.9048]],\ + 'Cd':[[0.0125, 105.9066], [0.0089, 107.9042], [0.1249, 109.9030], [0.1280, 110.9042], [0.2413, 111.9028], [0.1222, 112.9044], [0.2873, 113.9033], [0.0749, 115.9048]],\ + 'In':[[0.0429, 112.9041], [0.9571, 114.9039]],\ + 'Sn':[[0.0097, 111.9048], [0.0066, 113.9028], [0.0034, 114.9033], [0.1454, 115.9017], [0.0768, 116.9029], [0.2422, 117.9016], [0.0859, 118.9033], [0.3258, 119.9022], [0.0463, 121.9034], [0.0579, 123.9053]],\ + 'Sb':[[0.5721, 120.9038], [0.4279, 122.9042]],\ + 'Te':[[0.0009, 119.9040], [0.0255, 121.9030], [0.0089, 122.9042], [0.0474, 123.9028], [0.0707, 124.9044], [0.1884, 125.9033], [0.3174, 127.9045], [0.3408, 129.9062]],\ + 'I' :[[1.0000, 126.9045]],} +# This should be continued! + +def get_spglib_cell(dyn): + + """ + + Get spglib cell from Cellconstructor.Phonons() + + """ + + pos = np.dot(dyn.structure.coords, np.linalg.inv(dyn.structure.unit_cell)) + numbers = [0 for x in range(len(pos))] + symbols_unique = np.unique(dyn.structure.atoms) + for iat in range(len(dyn.structure.atoms)): + for jat in range(len(symbols_unique)): + if(dyn.structure.atoms[iat] == symbols_unique[jat]): + numbers[iat] == jat + return (dyn.structure.unit_cell, pos, numbers) + + ######################################################################################################################################## + +def check_if_rotation(rot, thr): + + """ + + Check if rot matrix is rotation + + """ + + if(np.abs(np.linalg.det(rot)) - 1.0 > thr): + print('Magnitude of the determinant of the rotation matrix larger than 1.0! Should not happen!') + print(np.abs(np.linalg.det(rot))) + try: + if(np.any(np.linalg.inv(rot) - rot.T > 1.0e-4)): + print('Transpose and inverse of rotation matrix are not the same! Should not happen!') + print(np.linalg.inv(rot)) + print(rot.T) + except: + print('Something wrong when trying to calculate inverse of rotation matrix. Possibly singular!') + print(rot) + raise RuntimeError('Exit!') + + ####################################################################################################################################### + +def gaussian(x, x0, sigma): + + """ + + Definition of gaussian function + + x0 - location + sigma - square root of variance + + """ + + return np.exp(-0.5*(x-x0)**2/sigma**2)/np.sqrt(2.0*np.pi)/sigma + + #################################################################################################################################### + +def heat_capacity(freqs, temperature, hbar1, kb1): + + """ + + Calculate mode heat capacity + + freqs - frequency of the phonon mode + temperature - temperature at which to calculate heat capacity + hbar1 - reduced Planck's constant in appropriate units + kb1 - Boltzmann constant in appropriate units + + """ + + if(freqs > 0.0): + x1 = np.exp(hbar1*freqs/kb1/temperature) + return (hbar1*freqs)**2*x1/kb1/temperature**2/(x1-1.0)**2 + else: + return 0.0 + + ##################################################################################################################################### + +def same_vector(vec1, vec2, cell): + + """ + + Check if two vectors are the same. PBC rules apply + + vec1, vec2 - two vectors to compare + cell - lattice vectors for which PBC must hold + + """ + + + invcell = np.linalg.inv(cell) + rvec1 = np.dot(vec1, invcell) + rvec2 = np.dot(vec2, invcell) + res = False + + if(np.linalg.norm(rvec1 - rvec2) < 1.0e-4): + res = True + + if(not res): + for i in range(-1, 2): + if(not res): + for j in range(-1, 2): + if(not res): + for k in range(-1, 2): + rvec21 = rvec2 + np.array([float(i), float(j), float(k)]) + if(np.linalg.norm(rvec1 - rvec21) < 1.0e-4): + res = True + break + return res + + ###################################################################################################################################### + + def check_degeneracy(x, tol): + + """ + + Simple check if there are degenerate phonon modes for a given k - point. + + x - frequencies at the given k - point + tol - tolerance to be satisfied + + """ + + x1 = x.copy() + x1 = x1.tolist() + degs = [] + for i in range(len(x1)): + if(not any(i in sl for sl in degs)): + curr_degs = [] + curr_degs.append(i) + for j in range(i+1, len(x1)): + if(np.abs(x1[i]-x1[j]) < tol): + curr_degs.append(j) + degs.append(curr_degs) + return degs + +class ThermalConductivity: + + def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearing_type = 'adaptive', off_diag = False): + + """ + + This class contains necesary routines to calculate lattice thermal conductivity using SSCHA auxiliary 2nd and 3rd order force constants. + + Parameters: + + Necesary: + + dyn: SSCHA dynamical matrix object + tensor3: SSCHA 3rd order force constants + + kpoint_grid: Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and + the calculation of the phonon lifetimes. Default is 10. + smearing_scale: Scale for the smearing constant if adaptive smearing is used. Default value is 2.0 + smearing_type: Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). + off_diag: Boolean parameter for the calculation of the off-diagonal elements of group velocity. + + """ + + self.dyn = dyn + self.fc3 = tensor3 + if(isinstance(kpoint_grid, int)): + self.kpoint_grid = np.array([kpoint_grid for x in range(3)]) + else: + self.kpoint_grid = np.array(kpoint_grid).astype(int) + self.smearing_scale = smearing_scale + self.unitcell = self.dyn.structure.unit_cell + print('Primitive cell: ') + print(self.unitcell) + self.supercell = self.dyn.structure.generate_supercell(dyn.GetSupercell()).unit_cell + print('Supercell: ') + print(self.supercell) + self.smearing_type = smearing_type + self.off_diag = off_diag + self.volume = self.dyn.structure.get_volume() + + self.reciprocal_lattice = np.linalg.inv(self.unitcell).T + self.force_constants = [] + self.ruc = [] + self.set_force_constants(dyn) # uncentered force constants ! + self.nuc = len(self.ruc) + + self.symmetry = symmetries.QE_Symmetry(self.dyn.structure) + + self.set_kpoints_alternative() + self.nband = 3*self.dyn.structure.N_atoms + self.delta_omega = 0.0 + + self.freqs = np.zeros((self.nkpt, self.nband)) + self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) + if(self.off_diag): + self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) + else: + self.gvels = np.zeros((self.nkpt, self.nband, 3)) + self.sigmas = np.zeros_like(self.freqs) + # Lifetimes, frequency shifts, lineshapes, heat_capacities and thermal conductivities are stored in dictionaries + # Dictionary key is the temperature at which property is calculated on + self.lifetimes = {} + self.freqs_shifts = {} + self.lineshapes = {} + self.cp = {} + self.kappa = {} + self.got_scattering_rates_isotopes = False + + ################################################################################################################################## + + def set_kpoints(self): + + """ + Sets up the k point grid. Finds irreducible points and their map to the full Brillouin zone. + + """ + + time0 = time.time() + time_init = time.time() + self.k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.kpoint_grid) + self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) + print('Generated grid in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.irr_k_points = self.symmetry.SelectIrreducibleQ(self.k_points) + print('Generated irreducible grid in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.qstar = [] + for iqpt in range(len(self.irr_k_points)): + self.qstar.append(self.symmetry.GetQStar(self.irr_k_points[iqpt])) + print('Generated q stars in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.qstar_list = [] + for iqstar in range(len(self.qstar)): + curr_qstar_list = [] + for iqpt in range(len(self.qstar[iqstar])): + found = False + for jqpt in range(len(self.k_points)): + if(same_vector(np.array(self.qstar[iqstar][iqpt]), np.array(self.k_points[jqpt]), self.reciprocal_lattice)): + found = True + curr_qstar_list.append(jqpt) + break + if(not found): + print('Could not find this q point in self.k_points!') + self.qstar_list.append(curr_qstar_list) + print('Generated g star list in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + #print(self.qstar_list) + + self.nkpt = np.shape(self.k_points)[0] + self.nirrkpt = np.shape(self.irr_k_points)[0] + self.weights = np.zeros(self.nirrkpt, dtype = int) + for iqpt in range(self.nirrkpt): + self.weights[iqpt] = len(self.qstar_list[iqpt]) + print('Found ' + str(self.nkpt) + ' q points in the grid!') + print('Found ' + str(self.nirrkpt) + ' q points in irreducible grid!') + print('Setting up q points took ' + format(time.time() - time_init, '.2e') + ' seconds!') + + ################################################################################################################################## + + def set_kpoints_alternative(self): + + """ + Faster version of setting up of k points. Still too slow. Should try fortran version. + + """ + + time0 = time.time() + time_init = time.time() + + aux_kgrid = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.kpoint_grid) + print('Generated grid in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.irr_k_points = self.symmetry.SelectIrreducibleQ(aux_kgrid) #self.symmetry.SetupQStar(self.k_points) + print('Generated irreducible grid in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.qstar = [] + for iqpt in range(len(self.irr_k_points)): + self.qstar.append(self.symmetry.GetQStar(self.irr_k_points[iqpt])) + print('Generated q star in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + k_points = [] + self.qstar_list = [] + qpt_index = 0 + for iqpt in range(len(self.qstar)): + curr_qstar_list = [] + for jqpt in range(len(self.qstar[iqpt])): + curr_qstar_list.append(qpt_index) + qpt_index += 1 + k_points.append(self.qstar[iqpt][jqpt]) + self.qstar_list.append(curr_qstar_list) + print('Generated q star list in ' + format(time.time() - time0, '.2e') + ' seconds.') + time0 = time.time() + self.k_points = np.array(k_points) + self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) + self.nkpt = np.shape(self.k_points)[0] + self.nirrkpt = np.shape(self.irr_k_points)[0] + self.weights = np.zeros(self.nirrkpt, dtype = int) + for iqpt in range(self.nirrkpt): + self.weights[iqpt] = len(self.qstar_list[iqpt]) + self.set_up_scattering_grids = False + print('Found ' + str(self.nkpt) + ' q points in the grid!') + print('Found ' + str(self.nirrkpt) + ' q points in irreducible grid!') + print('Setting up q points took ' + format(time.time() - time_init, '.2e') + ' seconds!') + + ################################################################################################################################### + + def set_scattering_grids(self): + + """ + + Setup scattering grids for each k - point. Only permutation symmetry is found to be stable. Python version - very slow. + + """ + + start_time = time.time() + cell = get_spglib_cell(self.dyn) + tot_r = spglib.get_symmetry_dataset(cell)['rotations'] + nsym = len(tot_r) + + scatt_grids = [] + weights = [] + for iqpt in range(self.nirrkpt): + curr_grid = [] + curr_w = [] + rot_q = [] + q1 = self.qpoints[self.qstar_list[iqpt][0]] + for isym in range(nsym): + if(same_vector(q1, np.dot(tot_r[isym], q1), np.eye(3))): + rot_q.append(tot_r[isym]) + curr_nsym = len(rot_q) + print('Small group of ' + str(iqpt) + '. q point is ' + str(curr_nsym) + ' size!') + for jqpt in range(self.nkpt): + q2 = self.qpoints[jqpt] + q3 = -1.0*q1 - q2 + pair_found = False + for i in range(len(curr_grid)): + if(not pair_found): + #if(same_vector(q3, curr_grid[i][0], self.reciprocal_lattice) and same_vector(q2, curr_grid[i][1], self.reciprocal_lattice)): + if(same_vector(q3, curr_grid[i][0], np.eye(3)) and same_vector(q2, curr_grid[i][1], np.eye(3))): + pair_found = True + curr_w[i] += 1 + break + else: + for isym in range(curr_nsym): + #if(same_vector(q3, np.dot(rot_q[isym], curr_grid[i][0]), self.reciprocal_lattice) and\ + # same_vector(q2, np.dot(rot_q[isym], curr_grid[i][1]), self.reciprocal_lattice)): + if(same_vector(q3, np.dot(rot_q[isym], curr_grid[i][0]), np.eye(3)) and\ + same_vector(q2, np.dot(rot_q[isym], curr_grid[i][1]), np.eye(3))): + pair_found = True + curr_w[i] += 1 + break + elif(same_vector(q3, np.dot(rot_q[isym], curr_grid[i][1]), np.eye(3)) and\ + same_vector(q2, np.dot(rot_q[isym], curr_grid[i][0]), np.eye(3))): + pair_found = True + curr_w[i] += 1 + break + if(not pair_found): + curr_grid.append([q2, q3]) + curr_w.append(1) + scatt_grids.append(curr_grid) + weights.append(curr_w) + self.scattering_grids = [] + self.scattering_weights = [] + for iqpt in range(self.nirrkpt): + if(sum(weights[iqpt]) != self.nkpt): + print('WARNING! Sum of weights for ' + str(iqpt) + '. q point does not match total number of q points!') + print(sum(weights[iqpt]), self.nkpt) + curr_grid = np.array(scatt_grids[iqpt]) + self.scattering_grids.append(np.dot(curr_grid[:,0,:], self.reciprocal_lattice)) + self.scattering_weights.append(weights[iqpt]) + print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') + self.set_up_scattering_grids = True + print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') + + ################################################################################################################################### + + def set_scattering_grids_fortran(self): + + """ + + Setup scattering grids by calling fortran routine. Much faster. + + """ + + start_time = time.time() + cell = get_spglib_cell(self.dyn) + tot_r = spglib.get_symmetry_dataset(cell)['rotations'] + tot_t = spglib.get_symmetry_dataset(cell)['translations'] + rotations = [] + for i in range(len(tot_r)): + # print(tot_t[i]) + if(np.all(tot_t[i] < 1.0e-6)): + rotations.append(tot_r[i]) + rotations = np.asfortranarray(rotations) + nsym = len(rotations) + # print(nsym) + + irrgrid = [] + for iqpt in range(self.nirrkpt): + irrgrid.append(self.qpoints[self.qstar_list[iqpt][0]]) + irrgrid = np.asfortranarray(irrgrid) + (scattering_grid, scattering_weight) = thermal_conductivity.scattering_grids.get_scattering_q_grid(rotations, irrgrid, self.qpoints, \ + self.nirrkpt, self.nkpt, nsym) + self.scattering_grids = [] + self.scattering_weights = [] + for iqpt in range(self.nirrkpt): + curr_grid = [] + curr_w = [] + for jqpt in range(self.nkpt): + if(scattering_weight[iqpt][jqpt] > 0): + curr_grid.append(np.dot(scattering_grid[iqpt][jqpt], self.reciprocal_lattice)) + curr_w.append(scattering_weight[iqpt][jqpt]) + else: + break + self.scattering_grids.append(curr_grid) + self.scattering_weights.append(curr_w) + if(sum(curr_w) != self.nkpt): + print('WARNING! Sum of weights for ' + str(iqpt + 1) + '. q point does not match total number of q points!') + print(sum(curr_w), self.nkpt) + print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') + self.set_up_scattering_grids = True + print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') + + ################################################################################################################################### + + def set_scattering_grids_simple(self): + + """ + + Set scattering grids to be all points in the Brillouin zone. + + """ + + self.scattering_grids = [] + self.scattering_weights = [] + start_time = time.time() + for iqpt in range(self.nirrkpt): + self.scattering_grids.append(self.k_points) + self.scattering_weights.append(np.ones(self.nkpt)) + if(sum(self.scattering_weights[-1]) != self.nkpt): + print('WARNING! Sum of weights for ' + str(iqpt + 1) + '. q point does not match total number of q points!') + print(sum(self.scattering_weights[-1]), self.nkpt) + print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') + self.set_up_scattering_grids = True + print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') + + + #################################################################################################################################### + + def set_force_constants(self, dyn): + + """ + Translates the SSCHA second order tensor in a local version which is used for calculation of harmonic properties. + + dyn : Cellconstructor.Phonons() object + """ + + dyn.Symmetrize() + self.fc2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + self.fc2.SetupFromPhonons(self.dyn) + self.fc2.Center() + self.fc2.Apply_ASR() + + self.force_constants = self.fc2.tensor.copy() + self.ruc = self.fc2.r_vector2.T + invcell = np.linalg.inv(self.supercell) + + + ################################################################################################################################### + + def setup_smearings(self, smearing_value = 0.00005): + + """ + Sets up smearing factor for each phonon mode. + + if type == adaptive : smearing for each phonon mode is unique and depends on the group velocity of the mode and the k point density. + For modes with zero velocity, take value 10 times smaller than the average smearing. + if type == constant : smearing is same for all of the modes + + smearing_value : value of the smearing in case type == "constant" + + """ + + if(self.smearing_type == 'adaptive'): + if(np.all(self.freqs == 0.0) or np.all(self.gvels == 0.0)): + print('Harmonic properties are all zero! Try reruning the harmonic calculation! ') + return 1 + delta_q = 0.0 + for i in range(len(self.reciprocal_lattice)): + if(np.linalg.norm(self.reciprocal_lattice[i]/float(self.kpoint_grid[i])) > delta_q): + delta_q = np.linalg.norm(self.reciprocal_lattice[i]/float(self.kpoint_grid[i])) + + for ikpt in range(self.nkpt): + for iband in range(self.nband): + delta_v = np.linalg.norm(self.gvels[ikpt,iband]) + self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale + min_smear = np.average(np.average(self.sigmas))/10.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) + print(min_smear) + self.sigmas[self.sigmas < min_smear] = min_smear + #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 + if(self.smearing_type == 'constant'): + self.sigmas[:,:] = smearing_value + + ################################################################################################################################## + + def what_temperatures(self): + + """ + Routine to print which temperatures have already been calculated. + + """ + + print('Heat capacities are calculated for: ') + print(self.cp.keys()) + print('Phonon lifetimes are calculated for: ') + print(self.lifetimes.keys()) + print('Phonon lineshapes are calculated for: ') + print(self.lineshapes.keys()) + + ################################################################################################################################### + + def get_spectral_kappa(self, temperature, ne = 100, prefered = 'lineshape'): + + """ + Routine to calculate frequency resolved lattice thermal conductivity $\kappa (\omega)$ + ne : number of frequency points in case we calculate spectral kappa from phonon lifetimes (in case of lineshapes we use energies defined for the calculation of lineshapes) + prefered : in case both lifetimes and lineshapes are calculated defines which method to use to calculate spectral kappa + """ + + if(not self.off_diag): + temp_key = format(temperature, '.1f') + if(temp_key in self.lifetimes.keys() and temp_key in self.lineshapes.keys()): + if(prefered == 'lineshape'): + print('Both lineshapes and lifetimes are calculated. Calculating spectral kappa from lineshapes!') + spec_kappa = self.calc_spectral_kappa_gk_diag(self, temperature) + else: + print('Both lineshapes and lifetimes are calculated. Calculating spectral kappa from lifetimes!') + spec_kappa = self.calc_spectral_kappa_srta_diag(self, temperature, ne) + elif(temp_key in self.lifetimes.keys()): + spec_kappa = self.calc_spectral_kappa_srta_diag(self, temperature, ne) + elif(temp_key in self.lineshapes.keys()): + spec_kappa = self.calc_spectral_kappa_gk_diag(self, temperature) + else: + print('You have not calculated phonon lifetimes or lineshapes for this temperature. Can not calculate spectral kappa!') + spec_kappa = (np.zeros(ne), np.zeros(ne)) + else: + print('Calculation with offdiagonal elements have been initialized. Not possible to calculate spectral kappa! ') + spec_kappa = (np.zeros(ne), np.zeros(ne)) + + return spec_kappa + + ################################################################################################################################### + + def calc_spectral_kappa_gk_diag(self, temperature): + + """ + Calculate spectral kappa from lineshapes. + + temperature : temperature at which to calculate spectral kappa. Lineshapes should already been calculated. + """ + + ls_key = format(temperature, '.1f') + spec_kappa = np.zeros((3,3,self.lineshapes[ls_key].shape[-1])) + energies = np.arange(spec_kappa.shape[-1], dtype=float)*self.delta_omega + self.delta_omega + exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + exponents = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + integrands = (integrands_plus + integrands_minus) + + if(self.off_diag): + spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + else: + spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + spec_kappa = spec_kappa*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*self.delta_omega + print('Total kappa is: ', np.diag(tot_kappa)) + + return energies*SSCHA_TO_THZ, spec_kappa/SSCHA_TO_THZ + + ################################################################################################################################## + + def calc_spectral_kappa_srta_diag(self, temperature, ne): + + """ + Calculate spectral kappa from lifetimes. + + temperature : temperature at which spectral kappa should be calculated. + ne : number of frequency points for spectal kappa to be calculated on. + + """ + + key = format(temperature, '.1f') + delta_en = np.amax(self.freqs)/float(ne) + energies = np.arange(ne, dtype=float)*delta_en + delta_en + spec_kappa = np.zeros((3,3,ne)) + for ien in range(ne): + for iqpt in range(self.nkpt): + for iband in range(self.nband): + weight = gaussian(energies[ien], self.freqs[iqpt, iband], self.sigmas[iqpt, iband]) + if(self.off_diag): + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband], self.gvels[iqpt,iband, iband]) + else: + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband], self.gvels[iqpt,iband]) + spec_kappa = spec_kappa*SSCHA_TO_MS**2/self.volume/float(self.nkpt)*1.0e30#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*delta_en + print('Total kappa is: ', np.diag(tot_kappa)) + + return energies*SSCHA_TO_THZ, spec_kappa/SSCHA_TO_THZ + + #################################################################################################################################### + + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', isotope_scattering = True, isotopes = None, \ + write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): + + """ + Main function that calculates lattice thermal conductivity. + + temperatures : list of temperatures to be calculated in K. Warning: Code does not recognize difference in temperatures smaller than 0.1 K. + write_lifetimes : Boolean parameter for writing lifetimes as they are being calculated. + mode : Method to calculate lattice thermal conductivity: + SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation + GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) + write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. + ne : Number of frequency points to calculate phonon lineshapes on. Less anharmonic materials \ + and lower temperatures will need more points. + kappa_filename : Name of the file to write the results to. + """ + + start_time = time.time() + ntemp = len(temperatures) + if(ntemp == 0): + print('The temperature is not specified!') + return 1 + + kappa_file = open(kappa_filename, 'w+') + tot_kappa = [] + if(not self.off_diag): + kappa_file.write('# ' + format('Temperature (K)', STR_FMT)) + kappa_file.write(' ' + format('Kappa xx (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa yy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa zz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa xy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa yz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa zx (W/mK)', STR_FMT)) + kappa_file.write('\n') + else: + kappa_file.write('# ' + format('Temperature (K)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag xx (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag yy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag zz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag xy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag yz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_diag zx (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag xx (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag yy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag zz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag xy (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag yz (W/mK)', STR_FMT)) + kappa_file.write(' ' + format('Kappa_offdiag zx (W/mK)', STR_FMT)) + kappa_file.write('\n') + + for itemp in range(ntemp): + tc_key = format(temperatures[itemp], '.1f') + if(mode == 'SRTA'): + if(not self.off_diag): + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes) + kappa = kappa/self.volume/float(self.nkpt)*1.0e30 + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa[2][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa + else: + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes) + kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 + kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa_diag[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[2][0], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa_nondiag[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa_diag + kappa_nondiag + elif(mode == 'GK'): + self.delta_omega = np.amax(self.freqs)*2.0/float(ne) + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + if(not self.off_diag): + kappa = self.calculate_kappa_gk_diag(temperatures[itemp], write_lineshapes, energies) + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa[2][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa + else: + kappa_diag, kappa_nondiag = self.calculate_kappa_gk_offdiag(temperatures[itemp], write_lifetimes, energies) + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa_diag[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa_diag[2][0], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa_nondiag[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa_diag + kappa_nondiag + else: + print('Can not recognize this method of calculating kappa! ') + print(mode) + kappa_file.close() + return 1 + + kappa_file.close() + print('Calculated lattice thermal conductivity in ', time.time() - start_time, ' seconds!') + + ################################################################################################################################## + + def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies): + + """ + + Calculation of lattice thermal conductivity using Green-Kubo method if only diagonal group velocities are available. + + temperature : temperature at which kappa should be calculated. + write_lineshapes : Boolean noting should we write phonon lineshapes on a file + energies : frequency points at which phonon lineshapes should be calculated + + """ + + ls_key = format(temperature, '.1f') + if(ls_key in self.lineshapes.keys()): + print('Lineshapes for this temperature have already been calculated. Continuing ...') + else: + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran') + kappa = 0.0 + exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + exponents = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 +# print(integrands_plus.shape) + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + kappa = np.einsum('ijk,ijl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa += kappa.T + kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + return kappa + + ################################################################################################################################## + + def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies): + + """ + Calculation of lattice thermal conductivity using Green-Kubo method if both diagonal and off-diagonal group velocities are available. + + temperature : temperature at which kappa should be calculated. + write_lineshapes : Boolean noting should we write phonon lineshapes on a file + energies : frequency points at which phonon lineshapes should be calculated + + """ + + ls_key = format(temperature, '.1f') + if(ls_key in self.lineshapes.keys()): + print('Lineshapes for this temperature have already been calculated. Continuing ...') + else: + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran') + kappa_diag = np.zeros((3,3)) + exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 + exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + kappa_diag = np.einsum('ijjk,ijjl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag += kappa_diag.T + kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + kappa_nondiag = np.zeros_like(kappa_diag) + for iqpt in range(self.nkpt): + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): + if(iband != jband and self.freqs[iqpt, jband] != 0.0): + integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*energies**2*exponents_plus/(exponents_plus - 1.0)**2 + integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*energies**2*exponents_minus/(exponents_minus - 1.0)**2 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]**2*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])\ + *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_nondiag += kappa_nondiag.T + kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + return kappa_diag, kappa_nondiag + + ################################################################################################################################# + + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran'): + + """ + Calculate phonon lineshapes in full Brillouin zone. + + temperature : temperature to calculate lineshapes on. + write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. + energies : the list of frequencies for which lineshapes are calculated. + method : practically only determines how many times fortran routines are called. "fortran" should be much faster. + """ + + start_time = time.time() + if(self.delta_omega == 0.0 and energies is not None): + self.delta_omega = energies[1] - energies[0] + ls_key = format(temperature, '.1f') + + if(method == 'python'): + + lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) + for ikpt in range(self.nirrkpt): + jkpt = self.qstar_list[ikpt][0] + print('Calculating lineshapes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') + curr_ls = self.get_diag_dynamic_bubble(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], energies, temperature) + print('Normalization of lineshapes (should be 0.5): ') + print(np.sum(curr_ls, axis=1)*energies[0]) + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): + for iband in range(self.nband): + if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): + curr_ls[iband] = 0.0 + + if(write_lineshapes): + filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') + self.write_lineshape(filename, curr_ls, jkpt, energies) + + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lineshapes[jqpt,:] = curr_ls*2.0 + print('Shape of lineshapes', lineshapes.shape) + self.lineshapes[ls_key] = lineshapes + + elif(method == 'fortran'): + + lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) + if(not self.set_up_scattering_grids): + self.set_scattering_grids_fortran() + + irrqgrid = np.zeros((3, self.nirrkpt)) + scattering_events = np.zeros(self.nirrkpt, dtype=int) + for ikpt in range(self.nirrkpt): + irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + irrqgrid = np.asfortranarray(irrqgrid) + + scattering_grids = [] + weights = [] + for ikpt in range(self.nirrkpt): + for jkpt in range(len(self.scattering_grids[ikpt])): + scattering_grids.append(self.scattering_grids[ikpt][jkpt]) + weights.append(self.scattering_weights[ikpt][jkpt]) + num_scattering_events = len(scattering_grids) + if(sum(scattering_events) != num_scattering_events): + print('Difference in number of scattering events!') + if(sum(weights) != self.nkpt*self.nirrkpt): + print('Unexpected number of weights!') + scattering_grids = np.asfortranarray(scattering_grids).T + weights = np.asfortranarray(weights) + + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, energies, len(energies), self.nirrkpt, \ + self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + for ikpt in range(self.nirrkpt): + jkpt = self.qstar_list[ikpt][0] + print('Normalization of lineshapes (should be 0.5): ') + print(np.sum(curr_ls[ikpt], axis=1)*energies[0]) + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): + for iband in range(self.nband): + if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): + curr_ls[ikpt, iband] = 0.0 + if(write_lineshapes): + filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') + self.write_lineshape(filename, curr_ls[ikpt], jkpt, energies) + + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 + print('Shape of lineshapes', lineshapes.shape) + self.lineshapes[ls_key] = lineshapes + + print('Calculated SSCHA lineshapes in: ', time.time() - start_time) + + ################################################################################################################################## + + def write_lineshape(self, filename, curr_ls, jkpt, energies): + + """ + + Function to write phonon lineshapes onto a file. + + filename : title of the file at which lineshape is to be written. + curr_ls : lineshape to be written + jkpt : the index of the k point for which lineshapes are to be written + energies : frequencies at which lineshapes have been calculated + + """ + + with open(filename, 'w+') as outfile: + outfile.write('# SSCHA frequencies (THz) \n') + outfile.write('#' + 15*' ') + for iband in range(self.nband): + outfile.write(3*' ' + format(self.freqs[jkpt, iband]*SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + outfile.write('# ' + format('Omega (THz)', STR_FMT)) + outfile.write(' ' + format('Spectral function (1/THz)', STR_FMT)) + outfile.write('\n') + for ien in range(len(energies)): + outfile.write(3*' ' + format(energies[ien]*SSCHA_TO_THZ, '.12e')) + for iband in range(self.nband): + outfile.write(3*' ' + format(curr_ls[iband, ien]/SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + + ################################################################################################################################## + + def get_heat_capacity(self, temperature): + + """ + Calculate phonon mode heat capacity at temperature. + + """ + + cp_key = format(temperature, '.1f') + cp = np.zeros_like(self.freqs) + for ikpt in range(self.nkpt): + for iband in range(self.nband): + cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB) + self.cp[cp_key] = cp + + + ################################################################################################################################## + + def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None): + + """ + Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. + + """ + + lf_key = format(temperature, '.1f') + cp_key = format(temperature, '.1f') + if(lf_key in self.lifetimes.keys()): + print('Lifetimes for this temperature have already been calculated. Continuing ...') + else: + print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') + self.get_lifetimes(temperature, isotope_scattering, isotopes) + if(cp_key in self.cp.keys()): + print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') + else: + print('Calculating phonon mode heat capacities for ' + format(temperature, '.1f') + ' K temperature!') + self.get_heat_capacity(temperature) + + if(write_lifetimes): + self.write_transport_properties_to_file(temperature) + + kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + kappa += kappa.T + kappa = kappa/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + + return kappa + + ################################################################################################################################## + + def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None): + + """ + Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). + Quite slow! + + """ + + lf_key = format(temperature, '.1f') + cp_key = format(temperature, '.1f') + if(lf_key in self.lifetimes.keys()): + print('Lifetimes for this temperature have already been calculated. Continuing ...') + else: + self.get_lifetimes(temperature, isotope_scattering, isotopes) + if(cp_key in self.cp.keys()): + print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') + else: + self.get_heat_capacity(temperature) + scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) +# scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) + if(write_lifetimes): + self.write_transport_properties_to_file(temperature) + kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + + kappa_nondiag = np.zeros_like(kappa_diag) + for iqpt in range(self.nkpt): + for iband in range(self.nband - 1): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(iband + 1, self.nband): + if(self.freqs[iqpt, jband] != 0.0): + kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ + (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])/\ + self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) + kappa_nondiag = 2.0*kappa_nondiag*np.sqrt(AU*MASS_RY_TO_UMA*BOHR_TO_ANGSTROM**2*1.0e-20/RY_TO_J) + + kappa_diag += kappa_diag.T + kappa_nondiag += kappa_nondiag.T + kappa_diag = kappa_diag/2.0*SSCHA_TO_MS**2#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_nondiag = kappa_nondiag/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + + return kappa_diag, kappa_nondiag + + #################################################################################################################################### + + def get_frequencies(self): + + """ + Get frequencies on a grid which is used for Brillouin zone integration (in THz). + + """ + + return self.freqs*SSCHA_TO_THZ + + #################################################################################################################################### + + def get_scattering_rates_isotope(self, isotopes = None): + + + start_time = time.time() + self.scattering_rates_isotope = np.zeros((self.nkpt, self.nband)) + if(isotopes is None): + isotopes = [] + for i in range(len(self.dyn.structure.atoms)): + isotopes.append(natural_isotopes[self.dyn.structure.atoms[i]]) + for i in range(len(isotopes)): + tot_w = 0.0 + for j in range(len(isotopes[i])): + tot_w += isotopes[i][j][0] + if(abs(tot_w - 1.0) > 1.0e-3): + print('Sum of the isotopes percentages is not one!') + + av_mass = np.zeros(len(isotopes)) + for i in range(len(isotopes)): + for j in range(len(isotopes[i])): + av_mass[i] += isotopes[i][j][0]*isotopes[i][j][1] + print('Average mass of the ' + self.dyn.structure.atoms[i] + ' is ' + format(av_mass[i], '.4f') + '.') + + g_factor = np.zeros(len(isotopes)) + for i in range(len(isotopes)): + for j in range(len(isotopes[i])): + g_factor[i] += isotopes[i][j][0]*(1.0 - isotopes[i][j][1]/av_mass[i])**2 + print('G factor of ' + self.dyn.structure.atoms[i] + ' is ' + format(g_factor[i], '.4f') + '.') + + for ikpt in range(self.nirrkpt): + jkpt = self.qstar_list[ikpt][0] + curr_scatt_rate = self.get_scattering_rates_isotope_at_q(jkpt, g_factor, av_mass) + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + self.scattering_rates_isotope[jqpt,:] = curr_scatt_rate + + self.got_scattering_rates_isotopes = True + print('Calculated scattering rates due to the isotope scattering in ' + format(time.time() - start_time, '.2e'), ' seconds!') + + #################################################################################################################################### + + def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): + + scatt_rate = np.zeros(self.nband) + for iband in range(self.nband): + for jqpt in range(self.nkpt): + for jband in range(self.nband): + factor = 0.0 + for iat in range(len(self.dyn.structure.atoms)): + factor += g_factor[iat]*np.dot(self.eigvecs[iqpt,iband,3*iat:3*(iat+1)].conj(), self.eigvecs[jqpt,jband,3*iat:3*(iat+1)])**2 + scatt_rate[iband] += gaussian(self.freqs[iqpt,iband], self.freqs[jqpt,jband], self.sigmas[iqpt, iband])*factor + if(np.isnan(scatt_rate[iband])): + print(gaussian(self.freqs[iqpt,iband], self.freqs[jqpt,jband], self.sigmas[iqpt, iband]), factor) + print(g_factor[iat]) + raise RuntimeError('NAN!') + scatt_rate[iband] = np.pi*scatt_rate[iband]/2.0/float(self.nkpt)*self.freqs[iqpt, iband]**2 + return scatt_rate + + #################################################################################################################################### + + def get_lifetimes(self, temperature, method = 'fortran-LA', isotope_scattering = True, isotopes = None): + + """ + Get phonon lifetimes in the full Brillouin zone at temperature. + + method : Method by which phonon lifetimes are to be calculated. + fortran/python : practically means only how many times fortran routine is being called. "fortran" much faster. + LA/P : Approximation used for the lifetimes. + LA means lorentzian approximation (gives the value for which Lorentzian function with that value would \ + best approximate phonon lineshape). Default value. + P means perturbative approximation. The one used by most other codes! + """ + + if(not self.set_up_scattering_grids): + self.set_scattering_grids_fortran() + + if(isotope_scattering and not self.got_scattering_rates_isotopes): + self.get_scattering_rates_isotope(isotopes) + + start_time = time.time() + lf_key = format(temperature, '.1f') + + if(method == 'python-LA'): + + lifetimes = np.zeros((self.nkpt, self.nband)) + shifts = np.zeros((self.nkpt, self.nband)) + for ikpt in range(self.nirrkpt): + jkpt = self.qstar_list[ikpt][0] + print('Calculating lifetimes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') + curr_freq, curr_shift, curr_lw = self.get_lifetimes_at_q(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], temperature) + curr_lf = np.divide(np.ones_like(curr_lw, dtype=float), curr_lw, out=np.zeros_like(curr_lw), where=curr_lw!=0.0)/2.0 + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): + for iband in range(self.nband): + if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): + curr_lf[iband] = 0.0 + curr_shift[iband] = 0.0 + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lifetimes[jqpt,:] = curr_lf + shifts[jqpt,:] = curr_shift + print('Shape of lifetimes', lifetimes.shape) + self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + self.freqs_shifts[lf_key] = shifts + + elif(method == 'python-P'): + + lifetimes = np.zeros((self.nkpt, self.nband)) + shifts = np.zeros((self.nkpt, self.nband)) + for ikpt in range(self.nirrkpt): + jkpt = self.qstar_list[ikpt][0] + print('Calculating lifetimes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') + selfnrg = np.diag(self.get_just_diag_dynamic_bubble(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], self.freqs[jkpt], temperature)) + curr_lf = -1.0*np.divide(selfnrg.imag, self.freqs[jkpt], out=np.zeros_like(self.freqs[jkpt]), where=self.freqs[jkpt]!=0.0)/2.0 + curr_shifts = selfnrg.real + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): + for iband in range(self.nband): + if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): + curr_lf[iband] = 0.0 + curr_shifts[iband] = 0.0 + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lifetimes[jqpt,:] = np.divide(np.ones_like(curr_lf, dtype=float), curr_lf, out=np.zeros_like(curr_lf), where=curr_lf!=0.0)/2.0 + shifts[jqpt,:] = curr_shifts + print('Shape of lifetimes', lifetimes.shape) + self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + self.freqs_shifts[lf_key] = shifts + + elif(method == 'fortran-LA'): + + irrqgrid = np.zeros((3, self.nirrkpt)) + scattering_events = np.zeros(self.nirrkpt, dtype=int) + for ikpt in range(self.nirrkpt): + irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + irrqgrid = np.asfortranarray(irrqgrid) + lifetimes = np.zeros((self.nkpt, self.nband)) + shifts = np.zeros((self.nkpt, self.nband)) + + scattering_grids = [] + weights = [] + for ikpt in range(self.nirrkpt): + for jkpt in range(len(self.scattering_grids[ikpt])): + scattering_grids.append(self.scattering_grids[ikpt][jkpt]) + weights.append(self.scattering_weights[ikpt][jkpt]) + num_scattering_events = len(scattering_grids) + if(sum(scattering_events) != num_scattering_events): + print('Difference in number of scattering events!') + if(sum(weights) != self.nkpt*self.nirrkpt): + print('Unexpected number of weights!') + scattering_grids = np.asfortranarray(scattering_grids).T + weights = np.asfortranarray(weights) + + selfengs = thermal_conductivity.get_lf.calculate_lifetimes(irrqgrid, scattering_grids, weights, scattering_events, \ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ + self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ + self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ + num_scattering_events) + + for ikpt in range(self.nirrkpt): + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 + shifts[jqpt, :] = selfengs[ikpt].real + self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + self.freqs_shifts[lf_key] = shifts + + elif(method == 'fortran-P'): + + irrqgrid = np.zeros((3, self.nirrkpt)) + scattering_events = np.zeros(self.nirrkpt, dtype=int) + for ikpt in range(self.nirrkpt): + irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + irrqgrid = np.asfortranarray(irrqgrid) + lifetimes = np.zeros((self.nkpt, self.nband)) + shifts = np.zeros((self.nkpt, self.nband)) + + scattering_grids = [] + weights = [] + for ikpt in range(self.nirrkpt): + for jkpt in range(len(self.scattering_grids[ikpt])): + scattering_grids.append(self.scattering_grids[ikpt][jkpt]) + weights.append(self.scattering_weights[ikpt][jkpt]) + num_scattering_events = len(scattering_grids) + if(sum(scattering_events) != num_scattering_events): + print('Difference in number of scattering events!') + if(sum(weights) != self.nkpt*self.nirrkpt): + print('Unexpected number of weights!') + scattering_grids = np.asfortranarray(scattering_grids).T + weights = np.asfortranarray(weights) + + selfengs = thermal_conductivity.get_lf.calculate_lifetimes_perturbative(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ + self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ + self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + + for ikpt in range(self.nirrkpt): + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 + shifts[jqpt,:] = selfengs[ikpt].real + + self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + self.freqs_shifts[lf_key] = shifts + + print('Calculated SSCHA lifetimes in: ', time.time() - start_time) + + #################################################################################################################################### + + def setup_harmonic_properties(self, smearing_value = 0.00005): + + """ + + Sets up harmonic properties (calculates frequencies, group velocities and smearing parameters.) + + smearing_value : Value of the smearing in case smearing_method == "constant" + """ + + for ikpt, kpt in enumerate(self.k_points): + self.freqs[ikpt], self.eigvecs[ikpt] = self.get_frequency_at_q(kpt) + self.gvels[ikpt] = self.get_group_velocity(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) + + self.symmetrize_group_velocities_over_star() + #self.check_group_velocities() + #self.check_frequencies() + self.setup_smearings(smearing_value) + + ################################################################################################################################# + + def check_frequencies(self): + + """ + + Routine to check whether the frequencies in q star are all the same + + """ + + for istar in range(self.nirrkpt): + freqs0 = self.freqs[self.qstar_list[istar][0]] + for jqpt in range(1, len(self.qstar_list[istar])): + freqs1 = self.freqs[self.qstar_list[istar][jqpt]] + if(np.any(np.abs(freqs0 - freqs1) > 1.0e-6*np.amax(freqs0))): + print('WARNING! Frequencies in star not the same. ', istar, jqpt) + print(freqs0) + print(freqs1) + + ################################################################################################################################# + + def check_group_velocities(self): + + """ + + Check whether the group velocities for wave vectors in q star are all the same. + + """ + + tot_r = self.symmetry.QE_s[:,:,:self.symmetry.QE_nsymq] + nsym = np.shape(tot_r)[-1] + print('Total number of symmetry operations: ', nsym) + + + for istar in range(self.nirrkpt): + q0 = np.dot(self.k_points[self.qstar_list[istar][0]], np.linalg.inv(self.reciprocal_lattice)) + vel0 = self.gvels[self.qstar_list[istar][0]].copy() + for jqpt in range(1, len(self.qstar_list[istar])): + q1 = np.dot(self.k_points[self.qstar_list[istar][jqpt]], np.linalg.inv(self.reciprocal_lattice)) + rotation = np.zeros((3,3)) + found_rot = False + for ir in range(0, nsym): + q2 = np.dot(tot_r[:,:,ir], q0) + q3 = np.dot(np.dot(-1.0*np.eye(3), tot_r[:,:,ir]), q0) + if(same_vector(q2, q1, np.eye(3))): + print('Pure rotation') + rotation = np.dot(np.linalg.inv(self.unitcell.T), np.dot(tot_r[:,:,ir], self.unitcell.T)) + found_rot = True + break + elif(same_vector(q3, q1, np.eye(3))): + print('Inverse and rotation') + rotation = np.dot(np.linalg.inv(self.unitcell.T), np.dot(np.dot(-1.0*np.eye(3),tot_r[:,:,ir]), self.unitcell.T)) + found_rot = True + break + if(found_rot): + check_if_rotation(rotation, self.symmetry.threshold) + if(self.off_diag): + vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + else: + vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + if(np.any(vel0 - vel1) > 1.0e-4): + print('Velocities in star not agreeing!', istar, jqpt) + print(vel0) + print(vel1) + else: + print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) + + ################################################################################################################################# + + def get_group_velocity(self, q, freqs, eigvecs): + + """ + Calculate group velocity. Using analytical formula. + + q : wave vector in real space (without 2pi factor) + freqs : frequencies for this wave vector + eigvecs : eigenvectors for this wave vector + + """ + + uc_positions = self.dyn.structure.coords.copy() + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) + if(self.off_diag): + tmp_gvel = np.zeros((self.nband, self.nband, 3)) + gvel = np.zeros((self.nband, self.nband, 3)) + else: + tmp_gvel = np.zeros((self.nband, 3)) + gvel = np.zeros((self.nband, 3)) + #rq = np.dot(q, self.reciprocal_lattice) + phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi + exponents = np.exp(1j*phases) + m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1.0 / mm_mat + + for icart in range(3): + auxfc = np.einsum('ijk,i->ijk', self.force_constants, self.ruc[:,icart])*complex(0.0, 1.0) + ddynmat = np.einsum('ijk,i->jk', auxfc, exponents) * mm_inv_mat + for iat in range(len(uc_positions)): + for jat in range(len(uc_positions)): + if(iat != jat): + extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi + ddynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + if(is_q_gamma): + if(self.off_diag): + for iband in range(self.nband): + if(freqs[iband] != 0.0): + for jband in range(self.nband): + if(freqs[jband] != 0.0): + gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + else: + for iband in range(self.nband): + if(freqs[iband] != 0.0): + tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + else: + if(self.off_diag): + for iband in range(self.nband): + for jband in range(self.nband): + tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + else: + for iband in range(self.nband): + tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + + gvel = self.symmetrize_group_velocity(tmp_gvel, q) + + return gvel + + + ################################################################################################################################## + + def symmetrize_group_velocity(self, vels, q): + + """ + + Symmetrize group velocites according to the little group of wave vector. + + vels : group velocities at this wave vector + q : wave vector in question! + + """ + + qred = np.dot(q, np.linalg.inv(self.reciprocal_lattice)) + qred -= np.rint(qred) + cell = get_spglib_cell(self.dyn) + tot_r = spglib.get_symmetry_dataset(cell)['rotations'] + nsym = len(tot_r) + for i in range(nsym): + tot_r[i] = tot_r[i].T + + rot_q = [] + for i in range(nsym): + diff = qred- np.dot(tot_r[i,:,:], qred) + if (np.all(np.abs(diff) < self.symmetry.threshold)): + rot_q.append(tot_r[i,:,:]) + if(len(rot_q) > 0): + rot_vels = np.zeros_like(vels) + for i in range(len(rot_q)): + rot_q[i] = np.dot(self.reciprocal_lattice.T, np.dot(rot_q[i], np.linalg.inv(self.reciprocal_lattice.T))) + check_if_rotation(rot_q[i], self.symmetry.threshold) + if(self.off_diag): + rot_vels += np.einsum('ij,klj->kli', rot_q[i], vels) + else: + rot_vels += np.einsum('ij,kj->ki', rot_q[i], vels) + rot_vels /= float(len(rot_q)) + else: + rot_vels = vels.copy() + + return rot_vels + + ################################################################################################################################# + + def symmetrize_group_velocities_over_star(self): + + """ + + Symmetrize group velocities over q star. + + """ + + cell = get_spglib_cell(self.dyn) + tot_r = spglib.get_symmetry_dataset(cell)['rotations'] + nsym = len(tot_r) + for i in range(nsym): + tot_r[i] = tot_r[i].T + + + for istar in range(self.nirrkpt): + q0 = np.dot(self.k_points[self.qstar_list[istar][0]], np.linalg.inv(self.reciprocal_lattice)) + vel0 = self.gvels[self.qstar_list[istar][0]].copy() + rotations = [] + rotations.append(np.eye(3)) + for jqpt in range(1, len(self.qstar_list[istar])): + q1 = np.dot(self.k_points[self.qstar_list[istar][jqpt]], np.linalg.inv(self.reciprocal_lattice)) + rotation = np.zeros((3,3)) + found_rot = False + for ir in range(0, nsym): + q2 = np.dot(tot_r[ir,:,:], q1) + if(same_vector(q2, q0, np.eye(3))): + rotation = np.dot(self.reciprocal_lattice.T, np.dot(tot_r[ir,:,:], np.linalg.inv(self.reciprocal_lattice.T))) + found_rot = True + break + if(found_rot): + check_if_rotation(rotation, self.symmetry.threshold) + rotations.append(rotation) + if(self.off_diag): + vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + else: + vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + vel0 += vel1 + else: + print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) + if(len(rotations) != len(self.qstar_list[istar])): + print('Number of rotations does not match number of q points in the star: ', len(rotations) + 1, len(self.qstar_list[istar])) + vel0 = vel0/float(len(rotations)) + for jqpt in range(len(self.qstar_list[istar])): + if(self.off_diag): + self.gvels[self.qstar_list[istar][jqpt]] = np.einsum('ij,klj->kli', np.linalg.inv(rotations[jqpt]), vel0) + else: + self.gvels[self.qstar_list[istar][jqpt]] = np.einsum('ij,kj->ki', np.linalg.inv(rotations[jqpt]), vel0) + + ################################################################################################################################# + + def get_frequency_at_q(self, q): + + """ + + Get phonon frequencies and eigenvectors at wave vector q. + + q: wave vector in real space (no 2pi factor) + + """ + + uc_positions = self.dyn.structure.coords.copy() + m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1.0 / mm_mat + #rq = np.dot(q, self.reciprocal_lattice) + phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi + exponents = np.exp(1j*phases) + dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat + for iat in range(len(uc_positions)): + for jat in range(len(uc_positions)): + if(iat != jat): + extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi + dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + dynmat = (dynmat + dynmat.conj().T)/2.0 + w2_q, pols_q = np.linalg.eigh(dynmat) + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) + if(is_q_gamma): + for iband in range(self.nband): + if(w2_q[iband] < np.amax(w2_q)*1.0e-6): + w2_q[iband] = 0.0 + if(np.any(w2_q < 0.0)): + print('At q: ') + print(q) + print(w2_q) + raise RuntimeError('SSCHA frequency imaginary. Stopping now.') + else: + w_q = np.sqrt(w2_q) + + return w_q, pols_q.T + + ################################################################################################################################### + + def get_dynamical_matrix(self, q): + + """ + + Get dynamical matrix at wave vector. + + q : wave vector without 2pi factor + + """ + + uc_positions = self.dyn.structure.coords.copy() + m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1.0 / mm_mat + phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi + exponents = np.exp(1j*phases) + dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat + + return dynmat + + #################################################################################################################################### + + def get_dos(self, de = 0.1): + + """ + Calculate phonon DOS using gaussian smearing. + + de : the distance between two frequency points is sampling of DOS (in THz) + + """ + + de = de /(np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM/100.0/2.0/np.pi) + if(np.all(self.freqs == 0)): + print('All frequencies are zero. Be sure that the harmonic properties are initialized!') + else: + frequencies = self.freqs.flatten() + smearing = self.sigmas.flatten() + nsamples = int(np.amax(self.freqs)*1.1/de) + samples = np.arange(nsamples).astype(float)*de + deltas = np.zeros((nsamples, len(frequencies))) + for i in range(nsamples): + for j in range(len(frequencies)): + deltas[i,j] = gaussian(frequencies[j], samples[i], smearing[j]) + dos = np.sum(deltas, axis = 1) + + dos = dos/float(len(self.freqs)) + + return samples*SSCHA_TO_THZ, dos/SSCHA_TO_THZ + + ######################################################################################################################################## + + def get_dos_from_lineshapes(self, temperature, de = 0.1): + + """ + Calculates phonon DOS from lineshapes at temperature. + + temperature : temperature in K. + de : sampling spacing of energies after convolution (in THz) + + """ + + de = de/SSCHA_TO_THZ + key = format(temperature, '.1f') + if(key in self.lineshapes.keys()): + ne = self.lineshapes[key].shape[-1] + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + dos = np.sum(np.sum(self.lineshapes[key], axis = 0), axis = 0) + dos = dos/float(self.nkpt) + print('Total DOS is (should be number of bands): ', np.sum(dos)*self.delta_omega) + else: + print('Lineshapes not calculated for this temperature! Can not calculate DOS! ') + dos = 0 + energies = 0 + + ne = int(np.amax(energies)/de) + energies_smoothed = np.arange(ne, dtype=float)*de + de + dos_smoothed = np.zeros(ne, dtype=float) + for ien in range(ne): + for jen in range(len(dos)): + dos_smoothed[ien] += gaussian(energies_smoothed[ien], energies[jen], de/2.0)*dos[jen] + int_dos = np.sum(dos_smoothed)*de + dos_smoothed = dos_smoothed/int_dos*np.sum(dos)*self.delta_omega + + return energies*SSCHA_TO_THZ, dos/SSCHA_TO_THZ, energies_smoothed*SSCHA_TO_THZ, dos_smoothed/SSCHA_TO_THZ + + ######################################################################################################################################## + + def get_mean_square_displacement_from_lineshapes(self, temperature = 300.0): + + """ + Calculates mean square displacement factor from phonon lineshapes. () + + temperature : temperature in K. + + """ + + key = format(temperature, '.1f') + if(key in self.lineshapes.keys()): + ne = self.lineshapes[key].shape[-1] + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + msd = np.sum(self.lineshapes[key]*(1.0/(exponents_plus - 1.0) - 1.0/(exponents_minus - 1.0)), axis = len(self.lineshapes[key].shape) - 1)*self.delta_omega + with open('Phonon_MSD_from_lineshapes', 'w+') as outfile: + outfile.write('# ' + format('Frequency (THz)', STR_FMT)) + outfile.write(' ' + format('MSD anharmonic', STR_FMT)) + outfile.write(' ' + format('MSD harmonic', STR_FMT)) + outfile.write('\n') + for iqpt in range(self.nkpt): + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + outfile.write(3*' ' + format(self.freqs[iqpt][iband]*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(msd[iqpt][iband], '.12e')) + outfile.write(3*' ' + format(2.0/(np.exp(self.freqs[iqpt][iband]*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - 1.0) + 1.0, '.12e')) + outfile.write('\n') + else: + print('Lineshapes not calculated for this temperature! Can not calculate mean square displacements! ') + dos = 0 + energies = 0 + + #################################################################################################################################### + + def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properties'): + + """ + Write harmonic properties (frequency, group velocity, smearing parameters) from second order SSCHA tensor to file. + + """ + + with open(filename, 'w+') as outfile: + outfile.write('# ' + format('Frequencies (THz)', STR_FMT)) + outfile.write(' ' + format('Group velocity x (m/s)', STR_FMT)) + outfile.write(' ' + format('Group velocity y (m/s)', STR_FMT)) + outfile.write(' ' + format('Group velocity z (m/s)', STR_FMT)) + outfile.write(' ' + format('Smearing par (THz)', STR_FMT)) + outfile.write('\n') + for ikpt in range(self.nkpt): + for iband in range(self.nband): + outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) + for icart in range(3): + if(self.off_diag): + outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart]*SSCHA_TO_MS, '.12e')) + else: + outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart]*SSCHA_TO_MS, '.12e')) + outfile.write(3*' ' + format(self.sigmas[ikpt][iband]*SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + + ###################################################################################################################################### + + def write_transport_properties_to_file(self, temperature, filename = 'Phonon_transport_properties_'): + """ + Write transport properties (frequencies, lifetimes, heat capacities) from SSCHA tensors to file. + + """ + + lf_key = format(temperature, '.1f') + if(lf_key in self.lifetimes.keys()): + with open(filename + lf_key, 'w+') as outfile: + outfile.write('# ' + format('Frequency (THz)', STR_FMT)) + outfile.write(' ' + format('Lifetime (ps)', STR_FMT)) + outfile.write(' ' + format('Freq. shift (THz)', STR_FMT)) + outfile.write(' ' + format('Isotope scatt. rate (THz)', STR_FMT)) + outfile.write(' ' + format('Mode heat capacity (J/K)', STR_FMT)) + outfile.write('\n') + for iqpt in range(self.nkpt): + for iband in range(self.nband): + outfile.write(3*' ' + format(self.freqs[iqpt, iband]*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self.lifetimes[lf_key][iqpt, iband]*1.0e12, '.12e')) + outfile.write(3*' ' + format(self.freqs_shifts[lf_key][iqpt, iband]*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self.scattering_rates_isotope[iqpt, iband]*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self.cp[lf_key][iqpt, iband], '.12e')) + outfile.write('\n') + else: + print('Lifetimes have not been calculated for this temperature! ') + ##################################################################################################################################### + + def get_lifetimes_at_q(self, k_grid, q, smear, T): + + """ + + Get lifetime at a specific wave vector q. Will also give phonon shift. + + k_grid : k_grid to sum scattering events over + q : wave vector in question + smear : smearing factors for this wave vectors (dimension = (nband)) + T : temperature in K + + """ + + + structure = self.fc2.unitcell_structure + + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + + + # Get the phi2 in q + phi2_q = self.fc2.Interpolate(q, asr = False) + + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # + d2_q = phi2_q * mm_inv_mat + + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + + if is_q_gamma: + w2_q[0:3]=0.0 + if not (w2_q >= 0.0).all(): + print('q= ',q, ' (2pi/A)') + print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_q=np.sqrt(w2_q) + + def compute_k(k): + # phi3 in q, k, -q - k + phi3=self.fc3.Interpolate(k,-q-k, asr = False) + #print(phi3) + # phi2 in k + phi2_k = self.fc2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + #print(d3) + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_q, pols_k, pols_mq_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + #print(d3_pols) + + n_mod=3*structure.N_atoms + # Fortran duty ==== + + selfnrg = thermal_conductivity.third_order_cond.compute_perturb_selfnrg_single(smear,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,n_mod) + return selfnrg + + CC.Settings.SetupParallel() + + selfnrg =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + # divide by the N_k factor + selfnrg /= len(k_points) # (n_mod,nsigma) + + #w_q_ext=w_q[...,None] + + shift=np.divide(selfnrg.real, 2*w_q, out=np.zeros_like(selfnrg.real), where=w_q!=0) + hwhm=np.divide(-selfnrg.imag, 2*w_q, out=np.zeros_like(selfnrg.imag), where=w_q!=0) + + return w_q, shift,hwhm + + ###################################################################################################################################### + + def get_diag_dynamic_bubble(self, k_grid, q, smear, energies, T): + + """ + Get lineshape at a specific wave vector q. + + k_grid : k_grid to sum scattering events over + q : wave vector in question + smear : smearing factors for this wave vectors (dimension = (nband)) + T : temperature in K + + """ + + structure = self.fc2.unitcell_structure + + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + + + # Get the phi2 in q + phi2_q = self.fc2.Interpolate(q, asr = False) + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # + d2_q = phi2_q * mm_inv_mat + + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + + if is_q_gamma: + w2_q[0:3]=0.0 + if not (w2_q >= 0.0).all(): + print('q= ',q, ' (2pi/A)') + print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_q=np.sqrt(w2_q) + + # Allocate the memory for the bubble + ne=energies.shape[0] + nat=structure.N_atoms + tmp_bubble = np.zeros((ne,self.nband), dtype = np.complex128, order = "F") + + def compute_k(k): + # phi3 in q, k, -q - k + phi3=self.fc3.Interpolate(k,-q-k, asr = False) + # phi2 in k + phi2_k = self.fc2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + + # Fortran duty ==== + + # + tmp_bubble = thermal_conductivity.third_order_cond.compute_diag_dynamic_bubble_single(energies,smear,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,ne,n_mod=self.nband) + + return tmp_bubble + + CC.Settings.SetupParallel() + + d_bubble_mod =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + + # divide by the N_k factor + d_bubble_mod /= len(k_points) # (ne,nsmear,n_mod) + # + spectralf=thermal_conductivity.third_order_cond.compute_spectralf_diag_single(np.zeros_like(w_q),energies,w_q, + d_bubble_mod, + nat,ne) + + + return spectralf.T + + ###################################################################################################################################### + + def get_just_diag_dynamic_bubble(self, k_grid, q, smear, energies, T): + + """ + Get lineshape at a specific wave vector q. + + k_grid : k_grid to sum scattering events over + q : wave vector in question + smear : smearing factors for this wave vectors (dimension = (nband)) + T : temperature in K + + """ + + structure = self.fc2.unitcell_structure + + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + + + # Get the phi2 in q + phi2_q = self.fc2.Interpolate(q, asr = False) + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # + d2_q = phi2_q * mm_inv_mat + + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + + if is_q_gamma: + w2_q[0:3]=0.0 + if not (w2_q >= 0.0).all(): + print('q= ',q, ' (2pi/A)') + print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_q=np.sqrt(w2_q) + + # Allocate the memory for the bubble + ne=energies.shape[0] + nat=structure.N_atoms + tmp_bubble = np.zeros((ne,self.nband), dtype = np.complex128, order = "F") + + def compute_k(k): + # phi3 in q, k, -q - k + phi3=self.fc3.Interpolate(k,-q-k, asr = False) + # phi2 in k + phi2_k = self.fc2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + + # Fortran duty ==== + + # + tmp_bubble = thermal_conductivity.third_order_cond.compute_diag_dynamic_bubble_single(energies,smear,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,ne,n_mod=self.nband) + + return tmp_bubble + + CC.Settings.SetupParallel() + + d_bubble_mod =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + + # divide by the N_k factor + d_bubble_mod /= len(k_points) # (ne,nsmear,n_mod) + # + return d_bubble_mod.T + + ##################################################################################################################################### + + def get_lifetimes_at_q_smaller_grid(self, k_grid, weights, q, smear, T): + + """ + + Get lifetime at a specific wave vector q calculated on a smaller grid. Will also give phonon shift. + k_grid : k_grid to sum scattering events over + q : wave vector in question + smear : smearing factors for this wave vectors (dimension = (nband)) + T : temperature in K + + """ + + + structure = self.fc2.unitcell_structure + + # Get the integration points + #k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + + + # Get the phi2 in q + phi2_q = self.fc2.Interpolate(q, asr = False) + + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # + d2_q = phi2_q * mm_inv_mat + + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + + if is_q_gamma: + w2_q[0:3]=0.0 + if not (w2_q >= 0.0).all(): + print('q= ',q, ' (2pi/A)') + print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_q=np.sqrt(w2_q) + + def compute_k(inputs): + k = inputs[0] + weight = inputs[1] + # phi3 in q, k, -q - k + phi3=self.fc3.Interpolate(k,-q-k, asr = False) + #print(phi3) + # phi2 in k + phi2_k = self.fc2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + #print(d3) + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_q, pols_k, pols_mq_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + #print(d3_pols) + + n_mod=3*structure.N_atoms + # Fortran duty ==== + + selfnrg = thermal_conductivity.third_order_cond.compute_perturb_selfnrg_single(smear,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,n_mod) + return selfnrg*float(weight) + + CC.Settings.SetupParallel() + + input_list = [] + for i in range(len(weights)): + input_list.append([k_grid[i], weights[i]]) + selfnrg =CC.Settings.GoParallel(compute_k, input_list, reduce_op = "+") + # divide by the N_k factor + selfnrg /= float(sum(weights)) # (n_mod,nsigma) + + #w_q_ext=w_q[...,None] + + shift=np.divide(selfnrg.real, 2*w_q, out=np.zeros_like(selfnrg.real), where=w_q!=0) + hwhm=np.divide(-selfnrg.imag, 2*w_q, out=np.zeros_like(selfnrg.imag), where=w_q!=0) + + return w_q, shift,hwhm + + ###################################################################################################################################### From 52a3bd3981d8fe47f9b873f6df8739254729d6c2 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 13 Jan 2022 11:58:09 +0100 Subject: [PATCH 002/204] 2nd commit --- cellconstructor/ThermalConductivity.py | 14 ++++++++++---- setup.py | 11 ++++++++++- 2 files changed, 20 insertions(+), 5 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 4c4cae00..7b5d2935 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -772,7 +772,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering=isotope_scattering, isotopes= isotopes) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -1068,7 +1068,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, isotope_scattering, isotopes) + self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1099,7 +1099,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_sca if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, isotope_scattering, isotopes) + self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1200,7 +1200,7 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): #################################################################################################################################### - def get_lifetimes(self, temperature, method = 'fortran-LA', isotope_scattering = True, isotopes = None): + def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): """ Get phonon lifetimes in the full Brillouin zone at temperature. @@ -1221,6 +1221,7 @@ def get_lifetimes(self, temperature, method = 'fortran-LA', isotope_scattering = start_time = time.time() lf_key = format(temperature, '.1f') + print('Calculating lifetimes at: ' + lf_key + ' K.') if(method == 'python-LA'): @@ -1269,6 +1270,7 @@ def get_lifetimes(self, temperature, method = 'fortran-LA', isotope_scattering = elif(method == 'fortran-LA'): + print('Calculating lifetimes in fortran!') irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) for ikpt in range(self.nirrkpt): @@ -1345,6 +1347,10 @@ def get_lifetimes(self, temperature, method = 'fortran-LA', isotope_scattering = self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) self.freqs_shifts[lf_key] = shifts + else: + print('Unrecognized method! Exit!') + raise RuntimeError('No such method for calculating phonon lifetimes!') + print('Calculated SSCHA lifetimes in: ', time.time() - start_time) #################################################################################################################################### diff --git a/setup.py b/setup.py index 63dddbbe..5fa4079d 100644 --- a/setup.py +++ b/setup.py @@ -45,6 +45,15 @@ extra_f90_compile_args = ["-cpp"] ) +cond_ext = Extension(name = "thermal_conductivity", + sources = ["FModules/get_scattering_q_grid.f90", + "FModules/third_order_cond.f90", + "FModules/get_lf.f90"], + libraries= ["lapack", "blas"], + extra_f90_compile_args = ["-cpp", "-fcheck=all", "-fopenmp", "-lgomp"], + extra_link_args = ["-fopenmp"] + ) + # The C module extension actually depeds on the python version @@ -72,7 +81,7 @@ license = "MIT", include_package_data = True, scripts = ["scripts/symmetrize_dynmat.py", "scripts/cellconstructor_test.py", "scripts/view_scf_atoms.py"], - ext_modules = [symph_ext, cc_modules_ext, thirdorder_ext, secondorder_ext] + ext_modules = [symph_ext, cc_modules_ext, thirdorder_ext, secondorder_ext, cond_ext] ) def readme(): From 38871b81ec102538fe35e714abe76e8547768cf1 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 28 Jan 2022 09:45:31 +0100 Subject: [PATCH 003/204] Some changes to the parsing functions... --- FModules/third_order_cond.f90 | 15 ++++++------ cellconstructor/SSCHA_phonopy_parser.py | 32 +++++++++++++++++++++---- cellconstructor/ThermalConductivity.py | 29 ++++++++++++---------- 3 files changed, 51 insertions(+), 25 deletions(-) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 1df43120..70c54a88 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -24,13 +24,14 @@ subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) phase = CMPLX(Cos(arg),Sin(arg), kind=DP) ! - DO c = 1,3*nat - DO b = 1,3*nat - DO a = 1,3*nat - fc_interp(a,b,c) = fc_interp(a,b,c) + phase*fc(i_block,a,b,c) - ENDDO - ENDDO - ENDDO +! DO c = 1,3*nat +! DO b = 1,3*nat +! DO a = 1,3*nat +! fc_interp(a,b,c) = fc_interp(a,b,c) + phase*fc(i_block,a,b,c) +! ENDDO +! ENDDO +! ENDDO + fc_interp = fc_interp + phase*fc(i_block,:,:,:) ! END DO diff --git a/cellconstructor/SSCHA_phonopy_parser.py b/cellconstructor/SSCHA_phonopy_parser.py index c7d88a30..bc905016 100644 --- a/cellconstructor/SSCHA_phonopy_parser.py +++ b/cellconstructor/SSCHA_phonopy_parser.py @@ -178,19 +178,41 @@ def phonopy_fc3_to_tensor3(tc): permutations = tc.symmetry.atomic_permutations distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) - tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell, np.diag(tc.supercell_matrix)) + supercell_matrix = np.diag(tc.supercell_matrix).astype(int) + supercell_structure = unitcell.generate_supercell(supercell_matrix) +# print(supercell.coords) +# print(supercell_structure.coords) + atom_mapping = np.zeros(len(supercell.coords), dtype=int) + for iat in range(len(supercell.coords)): + found_atom = False + for jat in range(len(supercell.coords)): + if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5): + atom_mapping[iat] = jat + found_atom = True + break + if(not found_atom): + print('Could not find ' + str(iat + 1) + ' atom in the structure!') +# print(atom_mapping) + tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) for iat in range(sc_nat): + iat1 = atom_mapping[iat] for jat in range(sc_nat): + jat1 = atom_mapping[jat] for kat in range(sc_nat): + kat1 = atom_mapping[kat] for i in range(3): for j in range(3): for k in range(3): - aux_tensor[iat*3+i, jat*3+j, kat*3+k] = tc.fc3[iat,jat,kat,i,j,k] - - aux_tensor *= BOHR_TO_ANGSTROM**3/RY_TO_EV - tensor3.SetupFromTensor(aux_tensor) + aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] + d3 = np.asfortranarray(aux_tensor) + qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) + qe_sym.SetupFromSPGLIB() + qe_sym.ApplySymmetryToTensor3(d3) + d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV + tensor3.SetupFromTensor(d3) + np.save("d3_realspace_sym.npy", d3) return tensor3 diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 7b5d2935..89226f52 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -718,7 +718,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### - def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', isotope_scattering = True, isotopes = None, \ + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): """ @@ -729,6 +729,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = mode : Method to calculate lattice thermal conductivity: SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) + lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. ne : Number of frequency points to calculate phonon lineshapes on. Less anharmonic materials \ and lower temperatures will need more points. @@ -772,7 +773,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering=isotope_scattering, isotopes= isotopes) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -783,7 +784,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes) + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -813,7 +814,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_gk_offdiag(temperatures[itemp], write_lifetimes, energies) + kappa_diag, kappa_nondiag = self.calculate_kappa_gk_offdiag(temperatures[itemp], write_lineshapes, energies) kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): kappa_file.write(3*' ' + format(kappa_diag[icart][icart], '.12e')) @@ -1055,7 +1056,7 @@ def get_heat_capacity(self, temperature): ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None): + def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1068,7 +1069,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes) + self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1076,7 +1077,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte self.get_heat_capacity(temperature) if(write_lifetimes): - self.write_transport_properties_to_file(temperature) + self.write_transport_properties_to_file(temperature, isotope_scattering) kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) kappa += kappa.T @@ -1086,7 +1087,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte ################################################################################################################################## - def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None): + def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). @@ -1099,7 +1100,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_sca if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes) + self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1107,7 +1108,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_sca scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) # scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): - self.write_transport_properties_to_file(temperature) + self.write_transport_properties_to_file(temperature, isotope_scattering) kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) kappa_nondiag = np.zeros_like(kappa_diag) @@ -1786,7 +1787,7 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti ###################################################################################################################################### - def write_transport_properties_to_file(self, temperature, filename = 'Phonon_transport_properties_'): + def write_transport_properties_to_file(self, temperature, isotope_scattering, filename = 'Phonon_transport_properties_'): """ Write transport properties (frequencies, lifetimes, heat capacities) from SSCHA tensors to file. @@ -1798,7 +1799,8 @@ def write_transport_properties_to_file(self, temperature, filename = 'Phonon_tra outfile.write('# ' + format('Frequency (THz)', STR_FMT)) outfile.write(' ' + format('Lifetime (ps)', STR_FMT)) outfile.write(' ' + format('Freq. shift (THz)', STR_FMT)) - outfile.write(' ' + format('Isotope scatt. rate (THz)', STR_FMT)) + if(isotope_scattering): + outfile.write(' ' + format('Isotope scatt. rate (THz)', STR_FMT)) outfile.write(' ' + format('Mode heat capacity (J/K)', STR_FMT)) outfile.write('\n') for iqpt in range(self.nkpt): @@ -1806,7 +1808,8 @@ def write_transport_properties_to_file(self, temperature, filename = 'Phonon_tra outfile.write(3*' ' + format(self.freqs[iqpt, iband]*SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(self.lifetimes[lf_key][iqpt, iband]*1.0e12, '.12e')) outfile.write(3*' ' + format(self.freqs_shifts[lf_key][iqpt, iband]*SSCHA_TO_THZ, '.12e')) - outfile.write(3*' ' + format(self.scattering_rates_isotope[iqpt, iband]*SSCHA_TO_THZ, '.12e')) + if(isotope_scattering): + outfile.write(3*' ' + format(self.scattering_rates_isotope[iqpt, iband]*SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(self.cp[lf_key][iqpt, iband], '.12e')) outfile.write('\n') else: From aef7eabea4d65c7c2e1726b47e795d624e1b24bf Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 24 Feb 2022 16:14:38 +0100 Subject: [PATCH 004/204] Gaussian smearing --- FModules/get_lf.f90 | 220 +++++++++++++++++-------- FModules/third_order_cond.f90 | 94 ++++++++--- FModules/third_order_dynbubble.f90 | 2 +- FModules/third_order_interpol.f90 | 2 +- cellconstructor/ThermalConductivity.py | 49 +++--- 5 files changed, 252 insertions(+), 115 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 27c18078..f841d4a3 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -3,7 +3,7 @@ module get_lf contains subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & - fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & energies, ne, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, lineshapes) use omp_lib @@ -27,14 +27,17 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ real(kind=DP), intent(in) :: masses(nat), energies(ne) real(kind=DP), intent(in) :: smear(3*nat, nqpt), smear_id(3*nat, nqpt) real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian real(kind=DP), dimension(nirrqpt, 3*nat, ne), intent(out) :: lineshapes integer :: iqpt, i, jqpt, tot_qpt, prev_events, nthreads real(kind=DP), dimension(3) :: qpt real(kind=DP), dimension(3,3) :: kprim real(kind=DP), dimension(3*nat) :: w2_q, w_q - real(kind=DP), dimension(ne, 3*nat) :: lineshape - complex(kind=DP), dimension(ne, 3*nat) :: self_energy +! real(kind=DP), dimension(ne, 3*nat) :: lineshape + real(kind=DP), allocatable, dimension(:, :) :: lineshape + complex(kind=DP), allocatable, dimension(:, :) :: self_energy +! complex(kind=DP), dimension(ne, 3*nat) :: self_energy complex(kind=DP), dimension(3*nat,3*nat) :: pols_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w @@ -50,13 +53,17 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ if(nirrqpt <= nthreads) then parallelize = .False. endif +! print*, 'Got parallelize' - !$OMP PARALLEL DO IF(parallelize) & - !$OMP DEFAULT(SHARED) & + !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & - !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, lineshape) + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, lineshape) & + !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & + !$OMP nfc3, ne, fc3, r3_2, r3_3, smear, T, energies, parallelize, smear_id, lineshapes, & + !$OMP irrqgrid, qgrid, weights, gaussian) do iqpt = 1, nirrqpt - + allocate(lineshape(ne, 3*nat), self_energy(ne, 3*nat)) +! print*, iqpt w_neg_freqs = .False. print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' lineshape(:,:) = 0.0_DP @@ -68,7 +75,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ print*, 'Negative eigenvalue of dynamical matrix!' w_neg_freqs = .True. endif - +! print*, 'Interpolate frequency' if(.not. w_neg_freqs) then w_q = sqrt(w2_q) self_energy(:,:) = complex(0.0_DP, 0.0_DP) @@ -83,9 +90,10 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo +! print*, 'Got grids' call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, .not. parallelize, self_energy) + r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, .not. parallelize, gaussian, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) deallocate(curr_w) @@ -103,6 +111,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ else lineshapes(iqpt,:,:) = 0.0_DP endif + deallocate(lineshape, self_energy) enddo !$OMP END PARALLEL DO @@ -113,7 +122,7 @@ end subroutine calculate_lineshapes !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & - fc3, r3_2, r3_3, rprim, pos, masses, smear, T, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, & nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) use omp_lib @@ -135,6 +144,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat, nqpt) real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies integer :: iqpt, i, tot_qpt, jqpt, prev_events, nthreads @@ -142,6 +152,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even real(kind=DP), dimension(3,3) :: kprim real(kind=DP), dimension(3*nat) :: w2_q, w_q complex(kind=DP), dimension(3*nat, 3*nat) :: self_energy +! complex(kind=DP), allocatable, dimension(:,:) :: self_energy complex(kind=DP), dimension(3*nat,3*nat) :: pols_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w @@ -192,7 +203,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even enddo call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, 3*nat, curr_grid, curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, w_q, .not. parallelize, self_energy) + r2_2, r3_2, r3_3, kprim, masses, smear, T, w_q, .not. parallelize, gaussian, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) @@ -219,7 +230,8 @@ end subroutine calculate_lifetimes_perturbative !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & - fc3, r3_2, r3_3, rprim, pos, masses, smear, T, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) + fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, nirrqpt, & + nqpt, nat, nfc2, nfc3, n_events, self_energies) use omp_lib implicit none @@ -240,6 +252,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat, nqpt) real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies integer :: iqpt, i, prev_events, jqpt, tot_qpt, nthreads @@ -279,6 +292,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 qpt = irrqgrid(:, iqpt) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + ! print*, 'Got frequencies' if(any(w2_q < 0.0_DP)) then print*, 'Negative eigenvalue of dynamical matrix! Exit!' w_neg_freqs = .True. @@ -300,7 +314,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 enddo call calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, nfc3, curr_grid, & curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear(:,iqpt), T, .not. parallelize, self_energy) + r2_2, r3_2, r3_3, kprim, masses, smear(:,iqpt), T, .not. parallelize, gaussian, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) @@ -328,7 +342,7 @@ end subroutine calculate_lifetimes subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, & qgrid, weights, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, parallelize, self_energy) + r2_2, r3_2, r3_3, kprim, masses, smear, T, parallelize, gaussian, self_energy) use omp_lib use third_order_cond @@ -348,29 +362,43 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc real(kind=DP), intent(in) :: smear(3*nat) real(kind=DP), intent(in) :: T complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) - logical, intent(in) :: is_q_gamma, parallelize + logical, intent(in) :: is_q_gamma, parallelize, gaussian complex(kind=DP), intent(out) :: self_energy(3*nat) integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 real(kind=DP), dimension(3) :: kpt, mkpt real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq + real(kind=DP), allocatable, dimension(:,:,:) :: mass_array real(kind=DP), dimension(3*nat, 3) :: freqs_array complex(kind=DP), dimension(3*nat) :: selfnrg complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq - complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols +! complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas self_energy = complex(0.0_DP, 0.0_DP) + allocate(mass_array(3*nat, 3*nat, 3*nat)) + do iat = 1, nat + do jat = 1, nat + do kat = 1, nat + mass_array(3*(kat - 1) + 1:3*kat, 3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) = & + 1.0_DP/sqrt(masses(iat)*masses(jat)*masses(kat)) + enddo + enddo + enddo + ! print*, 'Calculating self-energy!' !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, iat, jat, kat, freqs_array, if_gammas, is_k_neg, is_mk_mq_neg, selfnrg) & !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & - !$OMP r2_2, w_q, pols_q) & + !$OMP r2_2, w_q, pols_q, mass_array, gaussian) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt +! print*, jqpt + allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) is_k_neg = .False. is_mk_mq_neg = .False. ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) @@ -398,35 +426,44 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc w_k = sqrt(w2_k) w_mk_mq = sqrt(w2_mk_mq) - do iat = 1, nat - do i = 1, 3 - do jat = 1, nat - do j = 1, 3 - do kat = 1, nat - do k = 1, 3 - d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & - ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& - /sqrt(masses(iat)*masses(jat)*masses(kat)) - enddo - enddo - enddo - enddo - enddo - enddo +! do iat = 1, nat +! do i = 1, 3 +! do jat = 1, nat +! do j = 1, 3 +! do kat = 1, nat +! do k = 1, 3 +! d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & +! ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& +! /sqrt(masses(iat)*masses(jat)*masses(kat)) +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo + + d3 = ifc3*mass_array + +! do i = 1, 3*nat +! do j = 1, 3*nat +! do k = 1, 3*nat +! do i1 = 1, 3*nat +! do j1 = 1, 3*nat +! do k1 = 1, 3*nat +! d3_pols(k,j,i) = d3_pols(k,j,i) + & +! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo do i = 1, 3*nat - do j = 1, 3*nat - do k = 1, 3*nat - do i1 = 1, 3*nat - do j1 = 1, 3*nat - do k1 = 1, 3*nat - d3_pols(k,j,i) = d3_pols(k,j,i) + & - d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) - enddo - enddo - enddo - enddo - enddo + do i1 = 1, 3*nat + d3_pols(:,:,i) = d3_pols(:,:,i) + & + matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + enddo enddo freqs_array(:, 1) = w_q @@ -439,9 +476,10 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc selfnrg = complex(0.0_DP,0.0_DP) call compute_perturb_selfnrg_single(smear,T, & - freqs_array, if_gammas, d3_pols, 3*nat, selfnrg) + freqs_array, if_gammas, d3_pols, 3*nat, gaussian, selfnrg) self_energy = self_energy + selfnrg*dble(weights(jqpt)) endif + deallocate(ifc3, d3, d3_pols) enddo !$OMP END PARALLEL DO @@ -451,7 +489,7 @@ end subroutine calculate_self_energy_LA subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, ne, qgrid, & weights, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, parallelize, self_energy) + r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, parallelize, gaussian, self_energy) use omp_lib use third_order_cond @@ -471,30 +509,53 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 real(kind=DP), intent(in) :: smear(3*nat), energies(ne) real(kind=DP), intent(in) :: T complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) - logical, intent(in) :: is_q_gamma, parallelize + logical, intent(in) :: is_q_gamma, parallelize, gaussian complex(kind=DP), intent(out) :: self_energy(ne, 3*nat) integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 - real(kind=DP), dimension(3) :: kpt, mkpt - real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq - real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq - real(kind=DP), dimension(3*nat, 3) :: freqs_array - complex(kind=DP), dimension(ne, 3*nat) :: selfnrg - complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq - complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols +! real(kind=DP), dimension(3) :: kpt, mkpt +! real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq +! real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq + real(kind=DP), allocatable, dimension(:) :: kpt, mkpt, w2_k, w2_mk_mq, w_k, w_mk_mq +! real(kind=DP), dimension(3*nat, 3) :: freqs_array + real(kind=DP), allocatable, dimension(:, :) :: freqs_array + real(kind=DP), allocatable, dimension(:, :, :) :: mass_array + !complex(kind=DP), dimension(ne, 3*nat) :: selfnrg + complex(kind=DP), allocatable, dimension(:, :) :: selfnrg +! complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq + complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas +! allocate(self_energy(ne, 3*nat)) self_energy = complex(0.0_DP, 0.0_DP) - +! allocate(mass_array(3*nat, 3*nat, 3*nat)) +! do iat = 1, nat +! do jat = 1, nat +! do kat = 1, nat +! mass_array(3*(kat - 1) + 1:3*kat, 3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) = & +! 1.0_DP/sqrt(masses(iat)*masses(jat)*masses(kat)) +! enddo +! enddo +! enddo + +! print*, 'Starting with self energy!' !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & - !$OMP T, energies, ne, w_q, pols_q,weights, kprim) & + !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt +! print*, jqpt + allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) + allocate(selfnrg(ne, 3*nat)) + allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) + allocate(kpt(3), mkpt(3)) + allocate(w2_k(3*nat), w2_mk_mq(3*nat), w_k(3*nat), w_mk_mq(3*nat)) + allocate(freqs_array(3*nat, 3)) is_k_neg = .False. is_mk_mq_neg = .False. ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) @@ -517,7 +578,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 print*, 'Negative eigenvalue of dynamical matrix! Exit!' is_mk_mq_neg = .True. endif - +! print*, 'Calculated frequencies! ' if(.not. is_k_neg .and. .not. is_mk_mq_neg) then w_k = sqrt(w2_k) w_mk_mq = sqrt(w2_mk_mq) @@ -537,21 +598,30 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 enddo enddo enddo +! d3 = ifc3*mass_array + +! do i = 1, 3*nat +! do j = 1, 3*nat +! do k = 1, 3*nat +! do i1 = 1, 3*nat +! do j1 = 1, 3*nat +! do k1 = 1, 3*nat +! d3_pols(k,j,i) = d3_pols(k,j,i) + & +! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo do i = 1, 3*nat - do j = 1, 3*nat - do k = 1, 3*nat - do i1 = 1, 3*nat - do j1 = 1, 3*nat - do k1 = 1, 3*nat - d3_pols(k,j,i) = d3_pols(k,j,i) + & - d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) - enddo - enddo - enddo - enddo - enddo + do i1 = 1, 3*nat + d3_pols(:,:,i) = d3_pols(:,:,i) + & + matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + enddo enddo +! print*, 'Got d3pols' freqs_array(:, 1) = w_q freqs_array(:, 2) = w_k @@ -562,13 +632,19 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 if_gammas(3) = is_mk_mq_gamma selfnrg = complex(0.0_DP,0.0_DP) - call compute_diag_dynamic_bubble_single(energies, smear, T, freqs_array, if_gammas, d3_pols, ne, 3*nat, selfnrg) - + call compute_diag_dynamic_bubble_single(energies, smear, T, freqs_array, if_gammas, & + d3_pols, ne, 3*nat, gaussian, selfnrg) +! print*, 'Got selfnrg!' self_energy = self_energy + selfnrg*dble(weights(jqpt)) + deallocate(ifc3, d3, d3_pols, selfnrg) + deallocate(pols_k, pols_mk_mq) + deallocate(kpt, mkpt) + deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) + deallocate(freqs_array) endif enddo !$OMP END PARALLEL DO - +! print*, 'Finished with self energy!' end subroutine calculate_self_energy_P !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 70c54a88..9e12c2ea 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -37,7 +37,7 @@ subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) end subroutine interpol_v2 - subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod,bubble) + subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, bubble) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -47,7 +47,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, real(kind=DP), intent(IN) :: sigma(n_mod) real(kind=DP), intent(IN) :: T real(kind=DP), intent(IN) :: freq(n_mod,3) - logical , intent(IN) :: is_gamma(3) + logical , intent(IN) :: is_gamma(3), gaussian complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 integer, intent(IN) :: n_mod, ne @@ -79,7 +79,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, ! DO mu = 1,n_mod ! - call Lambda_dynamic_single(ne,energies,sigma(mu),T,static_limit,q2(rho2,:),q3(rho3,:),Lambda_23) + call Lambda_dynamic_single(ne,energies,sigma(mu),T,static_limit,q2(rho2,:),q3(rho3,:), gaussian, Lambda_23) ! ! bubble(:,mu) = bubble(:,mu) + & @@ -92,7 +92,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, ! end subroutine compute_diag_dynamic_bubble_single - subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod,selfnrg) + subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussian, selfnrg) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -102,7 +102,7 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod,selfnrg real(kind=DP), intent(IN) :: sigma(n_mod) real(kind=DP), intent(IN) :: T real(kind=DP), intent(IN) :: freq(n_mod,3) - logical , intent(IN) :: is_gamma(3) + logical , intent(IN) :: is_gamma(3), gaussian complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 integer, intent(IN) :: n_mod @@ -132,7 +132,7 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod,selfnrg !if(abs(freq(mu, 1)**2 - (q2(rho2,1) + q3(rho3,1)**2)) < (3.0_DP*sigma(mu))**2 .or. & ! abs(freq(mu, 1)**2 - (q2(rho2,1) - q3(rho3,1)**2)) < (3.0_DP*sigma(mu))**2) then - call Lambda_dynamic_value_single(n_mod,freq(mu,1),sigma(mu),T,q2(rho2,:),q3(rho3,:),Lambda_23_freq) + call Lambda_dynamic_value_single(n_mod,freq(mu,1),sigma(mu),T,q2(rho2,:),q3(rho3,:), gaussian, Lambda_23_freq) ! selfnrg(mu) = selfnrg(mu) + CONJG(D3(mu,rho2,rho3))*Lambda_23_freq*D3(mu,rho2,rho3) @@ -182,17 +182,17 @@ subroutine compute_spectralf_diag_single(sigma,ener,d2_freq,selfnrg,nat,ne,spect ! end subroutine compute_spectralf_diag_single - subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,Lambda_out) + subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaussian,Lambda_out) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) complex(kind=DP), intent(out) :: Lambda_out(ne) integer, intent(in) :: ne - logical, intent(in) :: static_limit + logical, intent(in) :: static_limit, gaussian real(kind=DP), intent(in) :: energies(ne), sigma real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& - omega_M,omega_M2 + omega_M,omega_M2, re_p, im_p complex(kind=DP) :: reg, ctm_P, ctm_M, ctm(ne) integer :: ie ! @@ -231,28 +231,51 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,Lamb ! ctm = ctm_P - ctm_M ELSE - DO ie = 1,ne - reg = CMPLX(energies(ie), sigma, kind=DP)**2 - ctm_P = bose_P *omega_P/(omega_P2-reg) - ctm_M = bose_M *omega_M/(omega_M2-reg) - ctm(ie) = ctm_P - ctm_M - END DO + IF(gaussian) then + DO ie = 1,ne + if(omega_P2-energies(ie)**2 .ne. 0.0_DP) then + re_p = bose_P *omega_P/(omega_P2-energies(ie)**2) + im_p = bose_P *omega_P*gaussian_function(omega_P2-energies(ie)**2, sigma) + else + re_p = 0.0_DP + im_p = bose_P *omega_P*gaussian_function(omega_P2-energies(ie)**2, sigma) + endif + ctm_P = CMPLX(re_p, im_p, kind=DP) + if(omega_M2-energies(ie)**2 .ne. 0.0_DP) then + re_p = bose_M *omega_M/(omega_M2-energies(ie)**2) + im_p = bose_M *omega_M*gaussian_function(omega_M2-energies(ie)**2, sigma) + else + re_p = 0.0_DP + im_p = bose_M *omega_M*gaussian_function(omega_M2-energies(ie)**2, sigma) + endif + ctm_M = CMPLX(re_p, im_p, kind=DP) + ctm(ie) = ctm_P - ctm_M + ENDDO + ELSE + DO ie = 1,ne + reg = CMPLX(energies(ie), sigma, kind=DP)**2 + ctm_P = bose_P *omega_P/(omega_P2-reg) + ctm_M = bose_M *omega_M/(omega_M2-reg) + ctm(ie) = ctm_P - ctm_M + END DO + ENDIF END IF ! lambda_out=-ctm * w2m1*w3m1/4.0_dp ! end subroutine Lambda_dynamic_single - subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,Lambda_out) + subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,Lambda_out) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) complex(kind=DP), intent(out) :: Lambda_out integer, intent(in) :: n_mod + logical, intent(in) :: gaussian real(kind=DP), intent(in) :: sigma, value real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& - omega_M,omega_M2 + omega_M,omega_M2, re_p, im_p complex(kind=DP) :: reg, ctm_P, ctm_M, ctm integer :: ie, isigma,mu ! @@ -271,9 +294,28 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,Lambda_out) omega_M = w3-w2 omega_M2 = (omega_M)**2 ! - reg = CMPLX(value, sigma, kind=DP)**2 - ctm_P = bose_P *omega_P/(omega_P2-reg) - ctm_M = bose_M *omega_M/(omega_M2-reg) + if(gaussian) then + if(omega_P2-value**2 .ne. 0.0_DP) then + re_p = bose_P *omega_P/(omega_P2-value**2) + im_p = bose_P *omega_P*gaussian_function(omega_P2-value**2, sigma) + else + re_p = 0.0_DP + im_p = bose_P *omega_P*gaussian_function(omega_P2-value**2, sigma) + endif + ctm_P = CMPLX(re_p, im_p, kind=DP) + if(omega_M2-value**2 .ne. 0.0_DP) then + re_p = bose_M *omega_M/(omega_M2-value**2) + im_p = bose_M *omega_M*gaussian_function(omega_M2-value**2, sigma) + else + re_p = 0.0_DP + im_p = bose_M *omega_M*gaussian_function(omega_M2-value**2, sigma) + endif + ctm_M = CMPLX(re_p, im_p, kind=DP) + else + reg = CMPLX(value, sigma, kind=DP)**2 + ctm_P = bose_P *omega_P/(omega_P2-reg) + ctm_M = bose_M *omega_M/(omega_M2-reg) + endif ctm = ctm_P - ctm_M ! lambda_out=-ctm * w2m1*w3m1/4.0_dp @@ -338,4 +380,16 @@ FUNCTION df_bose(freq,T) ! d bose(freq,T)/d freq ! END FUNCTION df_bose + FUNCTION gaussian_function(x,sigma) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + REAL(DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875_DP + ! + REAL(DP) :: gaussian_function + REAL(DP), intent(in) :: x, sigma + + gaussian_function = exp(-0.5_DP*x**2/sigma**2)/sqrt(2.0_DP*sigma**2/PI) + + END FUNCTION + end module diff --git a/FModules/third_order_dynbubble.f90 b/FModules/third_order_dynbubble.f90 index 191ba1a3..b2677c4e 100644 --- a/FModules/third_order_dynbubble.f90 +++ b/FModules/third_order_dynbubble.f90 @@ -205,7 +205,6 @@ subroutine compute_diag_dynamic_bubble(ne,energies,nsig,sigma,T,freq,is_gamma,D3 end subroutine compute_diag_dynamic_bubble ! ! -! subroutine compute_perturb_selfnrg(nsig,sigma,T,freq,is_gamma,D3,n_mod,selfnrg) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -513,6 +512,7 @@ subroutine Lambda_dynamic_value(n_mod,value,nsigma,sigma,T,w_q2,w_q3,Lambda_out) ! end subroutine Lambda_dynamic_value ! +! ! ======================== accessory routines ======================================== ! SUBROUTINE bose_freq(T, n_mod, freq, bose) diff --git a/FModules/third_order_interpol.f90 b/FModules/third_order_interpol.f90 index 3ce37d63..f9b61a7e 100644 --- a/FModules/third_order_interpol.f90 +++ b/FModules/third_order_interpol.f90 @@ -35,4 +35,4 @@ subroutine interpol(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) END DO end subroutine interpol ! -end module third_order_interpol \ No newline at end of file +end module third_order_interpol diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 89226f52..3f7ef54b 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -718,7 +718,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### - def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): """ @@ -729,6 +729,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = mode : Method to calculate lattice thermal conductivity: SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) + gauss_smearing : If true will use the Gaussian function to satisfy energy conservation insted of Lorentzian lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. ne : Number of frequency points to calculate phonon lineshapes on. Less anharmonic materials \ @@ -773,7 +774,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -784,7 +785,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, isotope_scattering, isotopes, lf_method = lf_method) + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -804,7 +805,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega if(not self.off_diag): - kappa = self.calculate_kappa_gk_diag(temperatures[itemp], write_lineshapes, energies) + kappa = self.calculate_kappa_gk_diag(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): kappa_file.write(3*' ' + format(kappa[icart][icart], '.12e')) @@ -814,7 +815,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_gk_offdiag(temperatures[itemp], write_lineshapes, energies) + kappa_diag, kappa_nondiag = self.calculate_kappa_gk_offdiag(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): kappa_file.write(3*' ' + format(kappa_diag[icart][icart], '.12e')) @@ -839,7 +840,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = ################################################################################################################################## - def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies): + def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss_smearing = False): """ @@ -855,7 +856,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies): if(ls_key in self.lineshapes.keys()): print('Lineshapes for this temperature have already been calculated. Continuing ...') else: - self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran') + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) kappa = 0.0 exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 @@ -871,7 +872,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies): ################################################################################################################################## - def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies): + def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, gauss_smearing = False): """ Calculation of lattice thermal conductivity using Green-Kubo method if both diagonal and off-diagonal group velocities are available. @@ -886,7 +887,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies): if(ls_key in self.lineshapes.keys()): print('Lineshapes for this temperature have already been calculated. Continuing ...') else: - self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran') + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) kappa_diag = np.zeros((3,3)) exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 @@ -915,7 +916,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies): ################################################################################################################################# - def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran'): + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = False): """ Calculate phonon lineshapes in full Brillouin zone. @@ -985,7 +986,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, energies, len(energies), self.nirrkpt, \ + self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, gauss_smearing, energies, len(energies), self.nirrkpt, \ self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): jkpt = self.qstar_list[ikpt][0] @@ -1056,7 +1057,7 @@ def get_heat_capacity(self, temperature): ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1069,7 +1070,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1087,7 +1088,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, isotope_scatte ################################################################################################################################## - def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). @@ -1100,7 +1101,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_sca if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1117,8 +1118,9 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, isotope_sca if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband + 1, self.nband): if(self.freqs[iqpt, jband] != 0.0): + vel_fact = np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ - (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])/\ + (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*vel_fact**2/\ self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) kappa_nondiag = 2.0*kappa_nondiag*np.sqrt(AU*MASS_RY_TO_UMA*BOHR_TO_ANGSTROM**2*1.0e-20/RY_TO_J) @@ -1201,12 +1203,15 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): #################################################################################################################################### - def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): + def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): """ Get phonon lifetimes in the full Brillouin zone at temperature. - method : Method by which phonon lifetimes are to be calculated. + gauss_smearing : If true will use the Gaussian function to satisfy conservation laws, instead Lorentzian (only fortran) + isotope_scattering : If true will calculate the scattering rates due to isotope concentration + isotopes : The relative concentration and masses of isotopes + method : Method by which phonon lifetimes are to be calculated. fortran/python : practically means only how many times fortran routine is being called. "fortran" much faster. LA/P : Approximation used for the lifetimes. LA means lorentzian approximation (gives the value for which Lorentzian function with that value would \ @@ -1271,7 +1276,7 @@ def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, elif(method == 'fortran-LA'): - print('Calculating lifetimes in fortran!') + print('Calculating lifetimes in fortran, lorentzian approximation!') irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) for ikpt in range(self.nirrkpt): @@ -1298,7 +1303,7 @@ def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, selfengs = thermal_conductivity.get_lf.calculate_lifetimes(irrqgrid, scattering_grids, weights, scattering_events, \ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ + gauss_smearing, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ num_scattering_events) for ikpt in range(self.nirrkpt): @@ -1311,6 +1316,7 @@ def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, elif(method == 'fortran-P'): + print('Calculating lifetimes in fortran, perturbative approximation!') irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) for ikpt in range(self.nirrkpt): @@ -1337,7 +1343,7 @@ def get_lifetimes(self, temperature, isotope_scattering = True, isotopes = None, selfengs = thermal_conductivity.get_lf.calculate_lifetimes_perturbative(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + gauss_smearing, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): for iqpt in range(len(self.qstar_list[ikpt])): @@ -1373,6 +1379,7 @@ def setup_harmonic_properties(self, smearing_value = 0.00005): #self.check_group_velocities() #self.check_frequencies() self.setup_smearings(smearing_value) + print('Harmonic properties are set up!') ################################################################################################################################# From ee0ab52b2104d04abcbba75d7f9045717fad78b3 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 20 Apr 2022 15:50:03 +0200 Subject: [PATCH 005/204] Correctly added gaussian approximation for the phonon-phonon interaction --- FModules/third_order_cond.f90 | 154 ++++++++++++++++++++----- cellconstructor/ThermalConductivity.py | 102 ++++++++++++---- 2 files changed, 208 insertions(+), 48 deletions(-) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 9e12c2ea..9f197350 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -17,7 +17,7 @@ subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) COMPLEX(DP) :: phase INTEGER :: i_block, a,b,c ! - fc_interp = (0._dp, 0._dp) + fc_interp = cmplx(0._dp, 0._dp) ! DO i_block = 1, n_blocks @@ -37,6 +37,44 @@ subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) end subroutine interpol_v2 + subroutine interpol_v3(fc,pos,R2,R3,q1,q2,q3,fc_interp,n_blocks,nat) + IMPLICIT NONE + ! + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + INTEGER, intent(IN) :: nat, n_blocks + REAL(DP), intent(IN) :: R2(3,n_blocks),R3(3,n_blocks), pos(3,nat) + REAL(DP),INTENT(in) :: fc(n_blocks,3*nat,3*nat,3*nat) + REAL(DP),INTENT(in) :: q2(3), q3(3), q1(3) + COMPLEX(DP),INTENT(out) :: fc_interp(3*nat, 3*nat, 3*nat) + ! + REAL(DP), parameter :: tpi=3.14159265358979323846_DP*2.0_DP + REAL(DP) :: arg, arg2 + COMPLEX(DP) :: phase, extra_phase + INTEGER :: i_block, a,b,c, at1, at2, at3 + ! + fc_interp = (0._dp, 0._dp) + ! + + DO i_block = 1, n_blocks + arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) + ! + DO c = 1,3*nat + DO b = 1,3*nat + DO a = 1,3*nat + at1 = ceiling(dble(a)/3.0_DP) + at2 = ceiling(dble(b)/3.0_DP) + at3 = ceiling(dble(c)/3.0_DP) + arg2 = tpi * (dot_product(pos(:,at1), q1) + dot_product(pos(:,at2), q2) + dot_product(pos(:,at3), q3)) + phase = CMPLX(Cos(arg2 + arg),Sin(arg2 + arg), kind=DP) + fc_interp(a,b,c) = fc_interp(a,b,c) + phase*fc(i_block,a,b,c) + ENDDO + ENDDO + ENDDO + ! + END DO + + end subroutine interpol_v3 + subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, bubble) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -55,7 +93,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, complex(kind=DP) :: Lambda_23(ne) integer :: i, rho2, rho3, nu,mu logical, parameter :: static_limit = .false. - + q2(:,1)=freq(:,2) q3(:,1)=freq(:,3) @@ -92,7 +130,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, ! end subroutine compute_diag_dynamic_bubble_single - subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussian, selfnrg) + subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussian, classical, selfnrg) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -102,14 +140,14 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussi real(kind=DP), intent(IN) :: sigma(n_mod) real(kind=DP), intent(IN) :: T real(kind=DP), intent(IN) :: freq(n_mod,3) - logical , intent(IN) :: is_gamma(3), gaussian + logical , intent(IN) :: is_gamma(3), gaussian, classical complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 integer, intent(IN) :: n_mod real(kind=DP) :: q2(n_mod,3),q3(n_mod,3) complex(kind=DP) :: Lambda_23_freq integer :: i, rho2, rho3, nu,mu - + q2(:,1)=freq(:,2) q3(:,1)=freq(:,3) @@ -120,8 +158,13 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussi if (.not. is_gamma(3) .or. i > 3) q3(i,2)=1.0_dp/freq(i,3) end do - call bose_freq(T, n_mod, freq(:,2), q2(:,3)) - call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + if(classical) then + call eq_freq(T, n_mod, freq(:,2), q2(:,3)) + call eq_freq(T, n_mod, freq(:,3), q3(:,3)) + else + call bose_freq(T, n_mod, freq(:,2), q2(:,3)) + call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + endif selfnrg=(0.0_dp,0.0_dp) @@ -192,10 +235,10 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& - omega_M,omega_M2, re_p, im_p + omega_M,omega_M2, re_p, im_p, re_p1, im_p1 complex(kind=DP) :: reg, ctm_P, ctm_M, ctm(ne) integer :: ie - ! + ! w2=w_q2(1) w3=w_q3(1) w2m1=w_q2(2) @@ -235,20 +278,30 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus DO ie = 1,ne if(omega_P2-energies(ie)**2 .ne. 0.0_DP) then re_p = bose_P *omega_P/(omega_P2-energies(ie)**2) - im_p = bose_P *omega_P*gaussian_function(omega_P2-energies(ie)**2, sigma) + im_p = bose_P *gaussian_function(omega_P-energies(ie), sigma) else re_p = 0.0_DP - im_p = bose_P *omega_P*gaussian_function(omega_P2-energies(ie)**2, sigma) + im_p = bose_P *gaussian_function(omega_P-energies(ie), sigma) endif ctm_P = CMPLX(re_p, im_p, kind=DP) if(omega_M2-energies(ie)**2 .ne. 0.0_DP) then - re_p = bose_M *omega_M/(omega_M2-energies(ie)**2) - im_p = bose_M *omega_M*gaussian_function(omega_M2-energies(ie)**2, sigma) + !if(omega_M > 0.0_DP) then + re_p = bose_M *omega_M/(omega_M2-energies(ie)**2) + im_p = bose_M *gaussian_function(omega_M-energies(ie), sigma) + !else + re_p1 = bose_M *omega_M/(omega_M2-energies(ie)**2) + im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-energies(ie), sigma) + !endif else - re_p = 0.0_DP - im_p = bose_M *omega_M*gaussian_function(omega_M2-energies(ie)**2, sigma) + !if(omega_M > 0.0_DP) then + re_p = 0.0_DP + im_p = bose_M *gaussian_function(omega_M-energies(ie), sigma) + !else + re_p1 = 0.0_DP + im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-energies(ie), sigma) + !endif endif - ctm_M = CMPLX(re_p, im_p, kind=DP) + ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) ctm(ie) = ctm_P - ctm_M ENDDO ELSE @@ -261,7 +314,12 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus ENDIF END IF ! - lambda_out=-ctm * w2m1*w3m1/4.0_dp + IF(gaussian) then + !lambda_out=-ctm/16.0_DP*sqrt(w2m1*w3m1) + lambda_out=-ctm * w2m1*w3m1/8.0_dp + ELSE + lambda_out=-ctm * w2m1*w3m1/4.0_dp + ENDIF ! end subroutine Lambda_dynamic_single @@ -275,7 +333,7 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La real(kind=DP), intent(in) :: T,w_q2(3),w_q3(3) real(kind=DP) :: w2,w3,n2,n3,w2m1,w3m1 real(kind=DP) :: bose_P, bose_M, omega_P, omega_P2 ,& - omega_M,omega_M2, re_p, im_p + omega_M,omega_M2, re_p, im_p, re_p1, im_p1 complex(kind=DP) :: reg, ctm_P, ctm_M, ctm integer :: ie, isigma,mu ! @@ -297,28 +355,44 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La if(gaussian) then if(omega_P2-value**2 .ne. 0.0_DP) then re_p = bose_P *omega_P/(omega_P2-value**2) - im_p = bose_P *omega_P*gaussian_function(omega_P2-value**2, sigma) + im_p = bose_P *gaussian_function(omega_P-value, sigma) else re_p = 0.0_DP - im_p = bose_P *omega_P*gaussian_function(omega_P2-value**2, sigma) + im_p = bose_P *gaussian_function(omega_P-value, sigma) endif ctm_P = CMPLX(re_p, im_p, kind=DP) if(omega_M2-value**2 .ne. 0.0_DP) then - re_p = bose_M *omega_M/(omega_M2-value**2) - im_p = bose_M *omega_M*gaussian_function(omega_M2-value**2, sigma) + !if(omega_M > 0.0_DP) then + re_p = bose_M *omega_M/(omega_M2-value**2) + im_p = bose_M *gaussian_function(omega_M-value, sigma) + !else + re_p1 = bose_M *omega_M/(omega_M2-value**2) + im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-value, sigma) + !endif else - re_p = 0.0_DP - im_p = bose_M *omega_M*gaussian_function(omega_M2-value**2, sigma) + !if(omega_M > 0.0_DP) then + re_p = 0.0_DP + im_p = bose_M *gaussian_function(omega_M-value, sigma) + !else + re_p1 = 0.0_DP + im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-value, sigma) + !endif endif - ctm_M = CMPLX(re_p, im_p, kind=DP) + ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) else reg = CMPLX(value, sigma, kind=DP)**2 ctm_P = bose_P *omega_P/(omega_P2-reg) ctm_M = bose_M *omega_M/(omega_M2-reg) endif - ctm = ctm_P - ctm_M ! - lambda_out=-ctm * w2m1*w3m1/4.0_dp + IF(gaussian) then + ctm = ctm_P - ctm_M + lambda_out=-ctm/8.0_DP* w2m1*w3m1 + !lambda_out=-ctm * w2m1*w3m1/4.0_dp + ELSE + ctm = ctm_P - ctm_M + lambda_out=-ctm * w2m1*w3m1/4.0_dp + ENDIF ! end subroutine Lambda_dynamic_value_single ! @@ -346,16 +420,40 @@ SUBROUTINE bose_freq(T, n_mod, freq, bose) ENDWHERE ! END SUBROUTINE bose_freq + ! + SUBROUTINE eq_freq(T, n_mod, freq, bose) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + REAL(DP), parameter :: K_BOLTZMANN_RY= 1.3806504E-23_DP /(4.35974394E-18_DP/2) !K_BOLTZMANN_SI / (HARTREE_SI/2) + ! + REAL(DP),INTENT(out) :: bose(n_mod) + ! + REAL(DP),INTENT(in) :: T + INTEGER,INTENT(in) :: n_mod + REAL(DP),INTENT(in) :: freq(n_mod) + ! + IF(T==0._dp)THEN + bose = 0._dp + RETURN + ENDIF + ! + WHERE (freq > 0._dp) + bose = (T*K_BOLTZMANN_RY)/freq + ELSEWHERE + bose = 0._dp + ENDWHERE + ! + END SUBROUTINE eq_freq ! ELEMENTAL FUNCTION f_bose(freq,T) ! bose (freq,T) IMPLICIT NONE INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + REAL(DP), parameter :: K_BOLTZMANN_RY= 1.3806504E-23_DP /(4.35974394E-18_DP/2) !K_BOLTZMANN_SI / (HARTREE_SI/2) ! REAL(DP) :: f_bose ! REAL(DP),INTENT(in) :: freq,T ! - REAL(DP), parameter :: K_BOLTZMANN_RY= 1.3806504E-23_DP /(4.35974394E-18_DP/2) !K_BOLTZMANN_SI / (HARTREE_SI/2) REAL(DP) :: Tm1 ! Tm1 = 1/(T*K_BOLTZMANN_RY) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 3f7ef54b..f17dd65e 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -167,7 +167,7 @@ def gaussian(x, x0, sigma): #################################################################################################################################### -def heat_capacity(freqs, temperature, hbar1, kb1): +def heat_capacity(freqs, temperature, hbar1, kb1, cp_mode = 'quantum'): """ @@ -177,14 +177,18 @@ def heat_capacity(freqs, temperature, hbar1, kb1): temperature - temperature at which to calculate heat capacity hbar1 - reduced Planck's constant in appropriate units kb1 - Boltzmann constant in appropriate units + mode - how to treat phonon populations, quantum - bose einstein, classical - kbT/hbar\omega """ - - if(freqs > 0.0): - x1 = np.exp(hbar1*freqs/kb1/temperature) - return (hbar1*freqs)**2*x1/kb1/temperature**2/(x1-1.0)**2 - else: - return 0.0 + if(cp_mode == 'quantum'): + if(freqs > 0.0): + x1 = np.exp(hbar1*freqs/kb1/temperature) + return (hbar1*freqs)**2*x1/kb1/temperature**2/(x1-1.0)**2 + else: + return 0.0 + elif(cp_mode == 'classical'): + return kb1 + ##################################################################################################################################### @@ -202,7 +206,9 @@ def same_vector(vec1, vec2, cell): invcell = np.linalg.inv(cell) rvec1 = np.dot(vec1, invcell) + rvec1 -= np.rint(rvec1) rvec2 = np.dot(vec2, invcell) + rvec2 -= np.rint(rvec2) res = False if(np.linalg.norm(rvec1 - rvec2) < 1.0e-4): @@ -246,6 +252,51 @@ def check_degeneracy(x, tol): degs.append(curr_degs) return degs +def stupid_centering_fc3(tensor3): + + rprim = tensor3.unitcell_structure.unit_cell.copy() + print(rprim) + positions = tensor3.unitcell_structure.coords.copy() + xpos = np.dot(positions, np.linalg.inv(rprim)) + natom = len(xpos) + print(xpos) + symbols = tensor3.unitcell_structure.atoms + unique_symbols = np.unique(symbols) + unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 + numbers = np.zeros(len(symbols)) + for iat in range(len(symbols)): + for jat in range(len(unique_symbols)): + if(symbols[iat] == unique_symbols[jat]): + numbers[iat] = unique_numbers[jat] + print(numbers) + cell = (rprim, xpos, numbers) + + if(tensor3.n_R == tensor3.n_sup**2): + print('Not previously centered. Stupid centering!') + for ir in range(tensor3.n_R): + xvec2 = tensor3.x_r_vector2[:,ir] + xvec3 = tensor3.x_r_vector3[:,ir] + xvec2_old = xvec2.copy() + xvec3_old = xvec3.copy() + rvec2 = np.dot(xvec2, cell[0]) + rvec3 = np.dot(xvec3, cell[0]) + for i in range(3): + if(xvec2[i] > float(tensor3.supercell_size[i])/2.0): + xvec2[i] -= tensor3.supercell_size[i] + elif(xvec2[i] <= -1.0*float(tensor3.supercell_size[i])/2.0): + xvec2[i] += tensor3.supercell_size[i] + if(xvec3[i] > float(tensor3.supercell_size[i])/2.0): + xvec3[i] -= tensor3.supercell_size[i] + elif(xvec3[i] <= -1.0*float(tensor3.supercell_size[i])/2.0): + xvec3[i] += tensor3.supercell_size[i] + tensor3.x_r_vector2[:,ir] = xvec2 + tensor3.x_r_vector3[:,ir] = xvec3 + tensor3.r_vector2[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector2[:,ir]) + tensor3.r_vector3[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector3[:,ir]) + else: + print('Probably already centered! Nothing to do!') + return tensor3 + class ThermalConductivity: def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearing_type = 'adaptive', off_diag = False): @@ -718,7 +769,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### - def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', cp_mode = 'quantum', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): """ @@ -729,6 +780,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = mode : Method to calculate lattice thermal conductivity: SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) + cp_mode : How to handle phonon populations (quantum or classical) gauss_smearing : If true will use the Gaussian function to satisfy energy conservation insted of Lorentzian lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. @@ -774,7 +826,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, cp_mode = cp_mode, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -785,7 +837,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, cp_mode = cp_mode, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -960,6 +1012,9 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) if(not self.set_up_scattering_grids): + #if(gauss_smearing): + # self.set_scattering_grids_simple() + #else: self.set_scattering_grids_fortran() irrqgrid = np.zeros((3, self.nirrkpt)) @@ -1040,7 +1095,7 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies): ################################################################################################################################## - def get_heat_capacity(self, temperature): + def get_heat_capacity(self, temperature, cp_mode = 'quantum'): """ Calculate phonon mode heat capacity at temperature. @@ -1051,13 +1106,13 @@ def get_heat_capacity(self, temperature): cp = np.zeros_like(self.freqs) for ikpt in range(self.nkpt): for iband in range(self.nband): - cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB) + cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = cp_mode) self.cp[cp_key] = cp ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_diag(self, temperature, write_lifetimes, cp_mode = 'quantum', gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1070,12 +1125,12 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method, cp_mode = cp_mode) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon mode heat capacities for ' + format(temperature, '.1f') + ' K temperature!') - self.get_heat_capacity(temperature) + self.get_heat_capacity(temperature, cp_mode = cp_mode) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) @@ -1088,7 +1143,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing ################################################################################################################################## - def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, cp_mode = 'quantum', gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). @@ -1101,11 +1156,11 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smear if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method, cp_mode = cp_mode) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: - self.get_heat_capacity(temperature) + self.get_heat_capacity(temperature, cp_mode = cp_mode) scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) # scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): @@ -1203,7 +1258,7 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): #################################################################################################################################### - def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): + def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA', cp_mode = 'quantum'): """ Get phonon lifetimes in the full Brillouin zone at temperature. @@ -1220,6 +1275,9 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering """ if(not self.set_up_scattering_grids): + #if(gauss_smearing): + # self.set_scattering_grids_simple() + #else: self.set_scattering_grids_fortran() if(isotope_scattering and not self.got_scattering_rates_isotopes): @@ -1300,10 +1358,14 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering scattering_grids = np.asfortranarray(scattering_grids).T weights = np.asfortranarray(weights) + classical = False + if(cp_mode == 'classical'): + classical = True + selfengs = thermal_conductivity.get_lf.calculate_lifetimes(irrqgrid, scattering_grids, weights, scattering_events, \ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - gauss_smearing, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ + gauss_smearing, classical, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ num_scattering_events) for ikpt in range(self.nirrkpt): From 221aea3ca4f488c6577a152f388f65f1a4b076b2 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 20 Apr 2022 15:53:54 +0200 Subject: [PATCH 006/204] Add classical approximation for lifetimes --- FModules/get_lf.f90 | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index f841d4a3..9dd39234 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -158,7 +158,6 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize - self_energies(:,:) = 0.0_DP kprim = transpose(inv(rprim)) print*, 'Calculating phonon lifetimes in perturbative regime!' @@ -230,7 +229,7 @@ end subroutine calculate_lifetimes_perturbative !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & - fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, nirrqpt, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, classical, nirrqpt, & nqpt, nat, nfc2, nfc3, n_events, self_energies) use omp_lib @@ -252,7 +251,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat, nqpt) real(kind=DP), intent(in) :: T - logical, intent(in) :: gaussian + logical, intent(in) :: gaussian, classical complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies integer :: iqpt, i, prev_events, jqpt, tot_qpt, nthreads @@ -313,8 +312,8 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 curr_w(jqpt) = weights(prev_events + jqpt) enddo call calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, nfc3, curr_grid, & - curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear(:,iqpt), T, .not. parallelize, gaussian, self_energy) + curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, & + masses, smear(:,iqpt), T, .not. parallelize, gaussian, classical, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) @@ -342,7 +341,7 @@ end subroutine calculate_lifetimes subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, & qgrid, weights, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, parallelize, gaussian, self_energy) + r2_2, r3_2, r3_3, pos, kprim, masses, smear, T, parallelize, gaussian, classical, self_energy) use omp_lib use third_order_cond @@ -356,13 +355,13 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc real(kind=DP), intent(in) :: w_q(3*nat), qpt(3), qgrid(3,nqpt) real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat), kprim(3,3) real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) - real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r2_2(3, nfc2), pos(3, nat) real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat) real(kind=DP), intent(in) :: T complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) - logical, intent(in) :: is_q_gamma, parallelize, gaussian + logical, intent(in) :: is_q_gamma, parallelize, gaussian, classical complex(kind=DP), intent(out) :: self_energy(3*nat) integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 @@ -393,8 +392,8 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, iat, jat, kat, freqs_array, if_gammas, is_k_neg, is_mk_mq_neg, selfnrg) & - !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & - !$OMP r2_2, w_q, pols_q, mass_array, gaussian) & + !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, pos, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & + !$OMP r2_2, w_q, pols_q, mass_array, gaussian, classical) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt ! print*, jqpt @@ -408,6 +407,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt call interpol_v2(fc3, r3_2, r3_3, kpt, mkpt, ifc3, nfc3, nat) + ! call interpol_v3(fc3, pos, r3_2, r3_3, qpt, kpt, mkpt, ifc3, nfc3, nat) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) @@ -476,7 +476,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc selfnrg = complex(0.0_DP,0.0_DP) call compute_perturb_selfnrg_single(smear,T, & - freqs_array, if_gammas, d3_pols, 3*nat, gaussian, selfnrg) + freqs_array, if_gammas, d3_pols, 3*nat, gaussian, classical, selfnrg) self_energy = self_energy + selfnrg*dble(weights(jqpt)) endif deallocate(ifc3, d3, d3_pols) @@ -528,6 +528,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas + ! allocate(self_energy(ne, 3*nat)) self_energy = complex(0.0_DP, 0.0_DP) ! allocate(mass_array(3*nat, 3*nat, 3*nat)) From 557e64cbba5058f313f6fbedf06107ffda7c0b17 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 10 May 2022 10:56:26 +0200 Subject: [PATCH 007/204] Added new functions with multiprocess "get_static_correction_along_path_multiprocessing" --- cellconstructor/Spectral.py | 1299 ++++++++++++++++++++--------------- 1 file changed, 744 insertions(+), 555 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 8949cd27..1fb1cd90 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1,8 +1,8 @@ from __future__ import print_function from __future__ import division -import cellconstructor.Phonons as Phonons -import cellconstructor.Methods as Methods +import cellconstructor.Phonons as Phonons +import cellconstructor.Methods as Methods import cellconstructor.symmetries as symmetries import numpy as np @@ -15,16 +15,17 @@ import cellconstructor as CC import cellconstructor.symmetries import cellconstructor.Settings -import cellconstructor.Methods as Methods +import cellconstructor.Methods as Methods import time -from cellconstructor.Settings import ParallelPrint as print - +from cellconstructor.Settings import ParallelPrint as print +from multiprocessing import Pool +import itertool """ -In this module we compute the Spectral function +In this module we compute the Spectral function using the interpolation on the third order force constant matrix """ @@ -34,11 +35,11 @@ def get_static_bubble(tensor2, tensor3, k_grid, q, T , verbose = False): """ COMPUTE THE STATIC BUBBLE ========================= - + This function computes the static bubble for a given dynamical matrix, the third order force constant tensor by using the Fourier interpolation - - + + Parameters ---------- tensor2 : ForceTensor.Tensor2() @@ -53,7 +54,7 @@ def get_static_bubble(tensor2, tensor3, k_grid, q, T , verbose = False): The tempearture of the calculation (default 0 K) verbose : bool If true print debugging and timing info - + Results ------- dynq : ndarray( size = (3*nat, 3*nat), dtype = np.complex128) @@ -61,28 +62,28 @@ def get_static_bubble(tensor2, tensor3, k_grid, q, T , verbose = False): """ structure = tensor2.unitcell_structure - - # Get the integration points + + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = tensor2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -90,36 +91,36 @@ def get_static_bubble(tensor2, tensor3, k_grid, q, T , verbose = False): print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) - + w_q=np.sqrt(w2_q) + # Allocate the memory for the bubble n_mod=3*structure.N_atoms tmp_bubble = np.zeros((n_mod, n_mod), dtype = np.complex128, order = "F") - + def compute_k(k): - + # phi3 in q, k, -q-k - t1 = time.time() + t1 = time.time() phi3=tensor3.Interpolate(k,-q-k, asr = False) t2 = time.time() - + # phi2 in k - phi2_k = tensor2.Interpolate(k, asr = False) + phi2_k = tensor2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = tensor2.Interpolate(-q-k, asr = False) t3 = time.time() - + # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) @@ -131,7 +132,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_k=np.sqrt(w2_k) - + if is_mq_mk_gamma: w2_mq_mk[0:3]=0.0 if not (w2_mq_mk >= 0.0).all(): @@ -140,7 +141,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) @@ -149,44 +150,44 @@ def compute_k(k): d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) d3_pols = np.einsum("ibc, bj -> ijc", d3_pols, pols_k) d3_pols = np.einsum("ijc, ck -> ijk", d3_pols, pols_mq_mk) - + t4 = time.time() - + # Fortran duty ==== tmp_bubble = thirdorder.third_order_bubble.compute_static_bubble(T,np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), d3_pols, - n_mod=n_mod) - + n_mod=n_mod) + t5 = time.time() - + if verbose: print("Time to interpolate the third order: {} s".format(t2 - t1)) print("Time to interpolate the second order: {} s".format(t3 - t2)) print("Time to transform the tensors: {} s".format(t4 - t3)) print("Time to compute the bubble: {} s".format(t5 - t4)) - + return tmp_bubble - - + + CC.Settings.SetupParallel() tmp_bubble = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") # divide by the N_k factor - tmp_bubble /= len(k_points) - # bubble in cartesian + tmp_bubble /= len(k_points) + # bubble in cartesian #d_bubble = np.einsum("ab, ia, jb -> ij", tmp_bubble, pols_q, np.conj(pols_q)) - + d_bubble = np.einsum("ij, ai -> aj", tmp_bubble, pols_q) d_bubble = np.einsum("aj, bj -> ab", d_bubble, np.conj(pols_q)) # add to the SSCHA dynamical matrix in q - d2_final_q = d2_q + d_bubble + d2_final_q = d2_q + d_bubble # and mutiply by the masses ( -> FC) phi2_final_q = d2_final_q * mm_mat - + return phi2_final_q, w_q - + def get_static_correction(dyn, tensor3, k_grid, list_of_q_points, T): """ Get the dyn + static bubble correction for the list of q points @@ -197,7 +198,7 @@ def get_static_correction(dyn, tensor3, k_grid, list_of_q_points, T): tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) tensor2.Center() - + for iq, q in enumerate(list_of_q_points): dynq[iq, :, :] = get_static_bubble(tensor2, tensor3, k_grid, np.array(q),T)[0] @@ -215,7 +216,7 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): tensor3 : Tensor3() The third order force constant matrix T : float - The temperature + The temperature new_supercell : list(len = 3) The new supercell on which you want to interpolate the results k_grid : list(len = 3) @@ -232,7 +233,7 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): q_tot = symmetries.GetQGrid(dyn.structure.unit_cell, new_supercell) # Prepare the q points for the new dynamical matrix - new_dyn.q_tot = q_tot + new_dyn.q_tot = q_tot # For now we fill all the q point in the same star (we will adjust them later) new_dyn.q_stars = [ [x.copy() for x in q_tot] ] @@ -248,94 +249,94 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): return new_dyn -def get_static_correction_along_path(dyn, - tensor3, +def get_static_correction_along_path(dyn, + tensor3, k_grid, T=0, - q_path=[0.0,0.0,0.0], + q_path=[0.0,0.0,0.0], q_path_file=None, - print_path = True, + print_path = True, filename_st="v2+d3static_freq.dat", print_dyn = False, name_dyn = "sscha_plus_odd_dyn", d3_scale_factor = None, tensor2 = None): """ - Get the dyn + static bubble correction along a given path and prints the SSCHA and the + Get the dyn + static bubble correction along a given path and prints the SSCHA and the corrected frequencies in the file filename_st (path length in 2pi/Angstrom, SSCHA frequencies (cm-1), SSCHA+static odd correction frequencies (cm-1)). If print_dyn = True, the dyn+static bubble dynamical matrices are printed in QE format. - + Parameters ---------- - + dyn : Phonons() The harmonic / SSCHA dynamical matrix tensor3 : Tensor3() The third order force constant matrix k_grid : list(len = 3) The integration grid on the Brillouin zone - + Optional -------- - + T : float - The temperature + The temperature (default: 0 K) q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, - where the caculation is performed - (defualt: [0.0,0.0,0.0]) + where the caculation is performed + (defualt: [0.0,0.0,0.0]) q_path_file : string - Name of the file where the q_path can be read. + Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom If the name of the file is present, it has the - priority over the q_path value + priority over the q_path value (default: None) print_path : logical - If True (and the path is composed of more then one q-point), + If True (and the path is composed of more then one q-point), a file 'path_len.dat' is printed. - Format: column of 4 values, coordinates of + Format: column of 4 values, coordinates of the q-point and path length (in 2pi/Angstrom) . - (default: True) - filename_st : string - File where the result is written. - Format: length of the path (in 2pi/Alat), + (default: True) + filename_st : string + File where the result is written. + Format: length of the path (in 2pi/Alat), SSCHA freq (cm-1),SSCHA+static bubble freq. (cm-1) - (default: "v2+d3static_freq.dat") - print_dyn : logical + (default: "v2+d3static_freq.dat") + print_dyn : logical If True, the dyn+odd dynamical matrices are printed for the q-points of the path (in QE format) - (default: False) + (default: False) name_dyn : string Prefix of the name of the dyn+odd dynamical matrix printed name: prefix#q(progressive_number) (default: "sscha_plus_odd_dyn") - d3_scale_factor : float + d3_scale_factor : float If present, the 3rd order FC is multiplied by this factor (e.g. it can be used to make tests about the perturbative limit) (default: None) tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) - If present, this 2nd order FC overwrites the one + If present, this 2nd order FC overwrites the one obtained from dyn. - (default: None) - + (default: None) + """ - - print(" ") - print(" ====================================" ) - print(" Bubble static correction " ) + + print(" ") + print(" ====================================" ) + print(" Bubble static correction " ) print(" ====================================" ) - print(" ") + print(" ") print(" T= {:>5.1f} K".format(T)) - print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) - print(" ") - - if ( tensor2 == None ): + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" ") + + if ( tensor2 == None ): # Prepare the tensor2 tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) - tensor2.Center() + tensor2.Center() # Scale the FC3 =========================================================================== if d3_scale_factor != None : @@ -343,103 +344,293 @@ def get_static_correction_along_path(dyn, print(" d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) print(" ") tensor3.tensor=tensor3.tensor*d3_scale_factor - # ================================== q-PATH =============================================== + # ================================== q-PATH =============================================== if q_path_file == None: q_path=np.array(q_path) else: print(" ") print(" q_path read from "+q_path_file) - print(" ") + print(" ") q_path=np.loadtxt(q_path_file) - if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) # Get the length of the q path - x_length = np.zeros(len(q_path)) + x_length = np.zeros(len(q_path)) q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) x_length[1:] = q_tot x_length=np.cumsum(x_length) - x_length_exp=np.expand_dims(x_length,axis=0) + x_length_exp=np.expand_dims(x_length,axis=0) # print the path q-points and length if print_path and (q_path.shape[0] > 1) : fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] - result=np.hstack((q_path,x_length_exp.T)) + result=np.hstack((q_path,x_length_exp.T)) np.savetxt('path_len.dat',result,fmt=fmt_txt) print(" ") print(" Path printed in path_len.dat ") - print(" ") - # ========================================================================================== - + print(" ") + # ========================================================================================== + # Mass matrix m = np.tile(dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) - + # Allocate frequencies array nat=dyn.structure.N_atoms n_mod=3 * nat frequencies = np.zeros((len(q_path), n_mod), dtype = np.float64 ) # SSCHA+odd freq v2_wq = np.zeros( (len(q_path), n_mod), dtype = np.float64 ) # pure SSCHA freq - + # =============== core calculation =========================================== if print_dyn: print(" ") print(" dyn+odd dynamical matrices printed in "+name_dyn+"#q") - print(" ") + print(" ") for iq, q in enumerate(q_path): - dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, - k_grid=k_grid, q=np.array(q), + dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, + k_grid=k_grid, q=np.array(q), T=T, verbose = False) w2, pol = np.linalg.eigh(dynq / mm_mat) frequencies[iq,:] = np.sign(w2)*np.sqrt(np.abs(w2)) - - if print_dyn: + + if print_dyn: Methods.save_qe(dyn,q,dynq,frequencies[iq,:],pol,fname=name_dyn+str(iq+1)) - # ============================================================================ + # ============================================================================ # === print result ================================== frequencies *= CC.Units.RY_TO_CM v2_wq *= CC.Units.RY_TO_CM - result=np.hstack((x_length_exp.T,v2_wq,frequencies)) + result=np.hstack((x_length_exp.T,v2_wq,frequencies)) fmt_txt='%10.6f\t\t'+n_mod*'%11.7f\t'+'\t'+n_mod*'%11.7f\t' - + print(" ") print(" Results printed in "+filename_st) print(" ") head=("------------------------------------------------------------------------" - "\nlen (2pi/Angstrom), sscha freq (cm-1), sscha + static bubble freq (cm-1)" + "\nlen (2pi/Angstrom), sscha freq (cm-1), sscha + static bubble freq (cm-1)" "\n------------------------------------------------------------------------") - - np.savetxt(filename_st,result,fmt=fmt_txt,header=head) - # ================================================================================== + + np.savetxt(filename_st,result,fmt=fmt_txt,header=head) + # ================================================================================== + +def get_static_correction_along_path_multiprocessing(dyn, + tensor3, + k_grid, + T=0, + q_path=[0.0,0.0,0.0], + q_path_file=None, + print_path = True, + filename_st="v2+d3static_freq.dat", + print_dyn = False, + name_dyn = "sscha_plus_odd_dyn", + d3_scale_factor = None, + tensor2 = None): + """ + Get the dyn + static bubble correction along a given path and prints the SSCHA and the + corrected frequencies in the file filename_st (path length in 2pi/Angstrom, SSCHA frequencies (cm-1), + SSCHA+static odd correction frequencies (cm-1)). + If print_dyn = True, the dyn+static bubble dynamical matrices are printed in QE format. + + Parameters + ---------- + + dyn : Phonons() + The harmonic / SSCHA dynamical matrix + tensor3 : Tensor3() + The third order force constant matrix + k_grid : list(len = 3) + The integration grid on the Brillouin zone + + Optional + -------- + + T : float + The temperature + (default: 0 K) + q_path : list of triplets + Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, + where the caculation is performed + (default: [0.0,0.0,0.0]) + q_path_file : string + Name of the file where the q_path can be read. + Format: column of triples, q points in 2pi/Angstrom + If the name of the file is present, it has the + priority over the q_path value + (default: None) + print_path : logical + If True (and the path is composed of more then one q-point), + a file 'path_len.dat' is printed. + Format: column of 4 values, coordinates of + the q-point and path length (in 2pi/Angstrom) . + (default: True) + filename_st : string + File where the result is written. + Format: length of the path (in 2pi/Alat), + SSCHA freq (cm-1),SSCHA+static bubble freq. (cm-1) + (default: "v2+d3static_freq.dat") + print_dyn : logical + If True, the dyn+odd dynamical matrices are printed + for the q-points of the path (in QE format) + (default: False) + name_dyn : string + Prefix of the name of the dyn+odd dynamical matrix printed + name: prefix#q(progressive_number) + (default: "sscha_plus_odd_dyn") + d3_scale_factor : float + If present, the 3rd order FC is multiplied by this factor + (e.g. it can be used to make tests about the perturbative limit) + (default: None) + tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) + If present, this 2nd order FC overwrites the one + obtained from dyn. + (default: None) + + """ + + print(" ") + print(" ====================================" ) + print(" Bubble static correction " ) + print(" ====================================" ) + print(" ") + print(" T= {:>5.1f} K".format(T)) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" ") + + if ( tensor2 == None ): + # Prepare the tensor2 + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + + # Scale the FC3 =========================================================================== + if d3_scale_factor != None : + print(" ") + print(" d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) + print(" ") + tensor3.tensor=tensor3.tensor*d3_scale_factor + # ================================== q-PATH =============================================== + if q_path_file == None: + q_path=np.array(q_path) + else: + print(" ") + print(" q_path read from "+q_path_file) + print(" ") + q_path=np.loadtxt(q_path_file) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + # Get the length of the q path + x_length = np.zeros(len(q_path)) + q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) + x_length[1:] = q_tot + x_length=np.cumsum(x_length) + x_length_exp=np.expand_dims(x_length,axis=0) + # print the path q-points and length + if print_path and (q_path.shape[0] > 1) : + fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] + result=np.hstack((q_path,x_length_exp.T)) + np.savetxt('path_len.dat',result,fmt=fmt_txt) + print(" ") + print(" Path printed in path_len.dat ") + print(" ") + # ========================================================================================== + + # Mass matrix + m = np.tile(dyn.structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + + # Allocate frequencies array + nat=dyn.structure.N_atoms + n_mod=3 * nat + frequencies = np.zeros((len(q_path), n_mod), dtype = np.float64 ) # SSCHA+odd freq + v2_wq = np.zeros( (len(q_path), n_mod), dtype = np.float64 ) # pure SSCHA freq + + # =============== core calculation =========================================== + if print_dyn: + print(" ") + print(" dyn+odd dynamical matrices printed in "+name_dyn+"#q") + print(" ") + + #for iq, q in enumerate(q_path): + # dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, + # k_grid=k_grid, q=np.array(q), + # T=T, verbose = False) + # + # w2, pol = np.linalg.eigh(dynq / mm_mat) + # frequencies[iq,:] = np.sign(w2)*np.sqrt(np.abs(w2)) + # + # if print_dyn: + # Methods.save_qe(dyn,q,dynq,frequencies[iq,:],pol,fname=name_dyn+str(iq+1)) + iq_list = [] + q_list = [] + for iq, q in enumerate(q_path): + iq_list.append(iq) #yes I know this is stupid, is just range(q_path) + q_list.append(q) + + with Pool() as plwork: # diegom test 6 cores with Pool(6)************ + parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), + itertools.repeat(k_grid),itertools.repeat(T), + itertools.repeat(mm_mat),itertools.repeat(name_dyn), + itertools.repeat(frequencies),itertools.repeat(v2_wq), + itertools.repeat(print_dyn)) + plwork.starmap(multiprocessing_work1,parameters) + # ============================================================================ + + # === print result ================================== + frequencies *= CC.Units.RY_TO_CM + v2_wq *= CC.Units.RY_TO_CM + result=np.hstack((x_length_exp.T,v2_wq,frequencies)) + fmt_txt='%10.6f\t\t'+n_mod*'%11.7f\t'+'\t'+n_mod*'%11.7f\t' + + print(" ") + print(" Results printed in "+filename_st) + print(" ") + head=("------------------------------------------------------------------------" + "\nlen (2pi/Angstrom), sscha freq (cm-1), sscha + static bubble freq (cm-1)" + "\n------------------------------------------------------------------------") + + np.savetxt(filename_st,result,fmt=fmt_txt,header=head) + # ================================================================================== + +def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): + print("Diegom_test,iq=",iq) + dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, + k_grid=k_grid, q=np.array(q), + T=T, verbose = False) + + w2, pol = np.linalg.eigh(dynq / mm_mat) + frequencies[iq,:] = np.sign(w2)*np.sqrt(np.abs(w2)) + if print_dyn: + Methods.save_qe(dyn,q,dynq,frequencies[iq,:],pol,fname=name_dyn+str(iq+1)) + + + + - - # ========================= FULL DYNAMIC ========================= -def get_full_dynamic_bubble(tensor2, tensor3, k_grid, q, +def get_full_dynamic_bubble(tensor2, tensor3, k_grid, q, smear_id, smear, energies, T, - static_limit, + static_limit, notransl, diag_approx, verbose = False ): - + """ COMPUTE THE FULL DYNAMIC BUBBLE ========================= - + This function computes the dynamic bubble for a given dynamical matrix, the third order force constant tensor by using the Fourier interpolation - - + + Parameters ---------- tensor2 : ForceTensor.Tensor2() @@ -456,36 +647,36 @@ def get_full_dynamic_bubble(tensor2, tensor3, k_grid, q, If true, impose the acoustic sum rule during the Fourier transform verbose : bool If true print debugging and timing info - + Results ------- dynq : ndarray( size = (3*nat, 3*nat), dtype = np.complex128) The bubble matrix at the specified q point (only bubble). """ - + structure = tensor2.unitcell_structure - - # Get the integration points + + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = tensor2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -493,40 +684,40 @@ def get_full_dynamic_bubble(tensor2, tensor3, k_grid, q, print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) - + w_q=np.sqrt(w2_q) + # Allocate the memory for the bubble ne=energies.shape[0] nsm=smear.shape[0] tmp_bubble = np.zeros((ne,nsm,3*structure.N_atoms, 3*structure.N_atoms), dtype = np.complex128, order = "F") - + def compute_k(k): # phi3 in q, k, -q - k - t1 = time.time() + t1 = time.time() phi3=tensor3.Interpolate(k,-q-k, asr = False) t2 = time.time() # phi2 in k - phi2_k = tensor2.Interpolate(k, asr = False) + phi2_k = tensor2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) t3 = time.time() - + # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - + if is_k_gamma: w2_k[0:3]=0.0 if not (w2_k >= 0.0).all(): @@ -544,7 +735,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) @@ -553,26 +744,26 @@ def compute_k(k): d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) - + t4 = time.time() - + # Fortran duty ==== tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), - d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) - + d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) + t5 = time.time() - + if verbose: print("Time to interpolate the third order: {} s".format(t2 - t1)) print("Time to interpolate the second order: {} s".format(t3 - t2)) print("Time to transform the tensors: {} s".format(t4 - t3)) print("Time to compute the bubble: {} s".format(t5 - t4)) - + return tmp_bubble - - + + CC.Settings.SetupParallel() d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") # divide by the N_k factor @@ -586,86 +777,86 @@ def compute_k(k): print(" ") print(" The acoustic pick in Gamma is discarded ") print(" ") - # - # + # + # spectral_func=thirdorder.third_order_bubble.compute_spectralf(smear_id, energies, d2_q, d_bubble_cart, no_gamma_pick, structure.get_masses_array(), - structure.N_atoms,ne,nsm) - + structure.N_atoms,ne,nsm) + return spectral_func -def get_full_dynamic_correction_along_path(dyn, - tensor3, - k_grid, +def get_full_dynamic_correction_along_path(dyn, + tensor3, + k_grid, e1, de, e0, - sm1, sm0, + sm1, sm0, sm1_id, sm0_id, nsm=1, T=0, - q_path=[0.0,0.0,0.0], + q_path=[0.0,0.0,0.0], q_path_file=None, - print_path = True, - static_limit = False, - notransl = True, - diag_approx = False, + print_path = True, + static_limit = False, + notransl = True, + diag_approx = False, filename_sp='full_spectral_func', d3_scale_factor=None, tensor2 = None): - + """ Get the spectral function for a list of energies, and several q along a given path. The calculations are performed for several values of smearings to calculate the self-energy and the Green function. The resuls is printed in the file filename_sp_[id_smear]_[smear].dat (path length in 2pi/Angstrom, energies (cm-1), spectral function (1/cm-1)). - + Parameters ---------- - + dyn : Phonons() The harmonic / SSCHA dynamical matrix tensor3 : Tensor3() The third order force constant matrix k_grid : list(len = 3) - The integration grid on the Brillouin zone + The integration grid on the Brillouin zone e1, de ,e0: float The list of energies considered (cm-1), from e0 to e1, with interval de - sm0, sm1 : float - Minimum and maximum value of the smearing (cm-1) to compute the self-energy - sm0_id, sm1_id : float - Minimum and maximum value of the smearing (cm-1) for the term of the Green function - proportional to the identity + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy + sm0_id, sm1_id : float + Minimum and maximum value of the smearing (cm-1) for the term of the Green function + proportional to the identity Optional -------- nsm : integer - Number of smearings to consider + Number of smearings to consider (default = 1) T : float - The temperature + The temperature (default: 0 K) q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, - where the caculation is performed - (defualt: [0.0,0.0,0.0]) + where the caculation is performed + (defualt: [0.0,0.0,0.0]) q_path_file : string - Name of the file where the q_path can be read. + Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom If the name of the file is present, it has the - priority over the q_path value + priority over the q_path value (default: None) print_path : logical - If True (and the path is composed of more then one q-point), + If True (and the path is composed of more then one q-point), a file 'path_len.dat' is printed. - Format: column of 4 values, coordinates of + Format: column of 4 values, coordinates of the q-point and path length (in 2pi/Angstrom) . - (default: True) + (default: True) static limit : logical If True the self-energy is evaluated at E=0. The spectral function is given by delta peaks in correspondence @@ -677,33 +868,33 @@ def get_full_dynamic_correction_along_path(dyn, (defaul = True) diag approx : logical If True, the off-diagonal terms of the slef-energy are discarded - (the same result can be obtained in a cheaper way by using the + (the same result can be obtained in a cheaper way by using the corresponding function) (default : False) - filename_sp : string + filename_sp : string filename_sp_[id_smear]_[smear].dat - is the file where the result is written. - Format: length of the path (in 2pi/Alat), + is the file where the result is written. + Format: length of the path (in 2pi/Alat), energy (cm-1),spectral function (1/cm-1) - (default: "full_spectral_func") - d3_scale_factor : float + (default: "full_spectral_func") + d3_scale_factor : float If present, the 3rd order FC is multiplied by this factor (e.g. it can be used to make tests about the perturbative limit) (default: None) tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) - If present, this 2nd order FC overwrites the one + If present, this 2nd order FC overwrites the one obtained from dyn. - (default: None) - + (default: None) + """ - - print(" ") - print(" ===========================================" ) - print(" Bubble full dynamic correction " ) + + print(" ") print(" ===========================================" ) - print(" ") + print(" Bubble full dynamic correction " ) + print(" ===========================================" ) + print(" ") print(" T= {:>5.1f} K".format(T)) - print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) if static_limit : print(" ") print(" - The static limit is considered - ") @@ -711,48 +902,48 @@ def get_full_dynamic_correction_along_path(dyn, if diag_approx : print(" ") print(" - The off-diagonal terms of the self-energy are discarded - ") - print(" ") - - + print(" ") + + if ( tensor2 == None ): - + # Prepare the tensor2 tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) - tensor2.Center() - + tensor2.Center() + # Scale the FC3 =========================================================================== if d3_scale_factor != None : print(" ") print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) print(" ") tensor3.tensor=tensor3.tensor*d3_scale_factor - # ================================== q-PATH =============================================== + # ================================== q-PATH =============================================== if q_path_file == None: q_path=np.array(q_path) else: print(" ") print(" q_path read from "+q_path_file) - print(" ") + print(" ") q_path=np.loadtxt(q_path_file) - if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) # Get the length of the q path - x_length = np.zeros(len(q_path)) + x_length = np.zeros(len(q_path)) q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) x_length[1:] = q_tot x_length=np.cumsum(x_length) - x_length_exp=np.expand_dims(x_length,axis=0) + x_length_exp=np.expand_dims(x_length,axis=0) # print the path q-points and length if print_path and (q_path.shape[0] > 1) : fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] - result=np.hstack((q_path,x_length_exp.T)) + result=np.hstack((q_path,x_length_exp.T)) np.savetxt('path_len.dat',result,fmt=fmt_txt) print(" ") print(" Path printed in path_len.dat ") - print(" ") - # ========================================================================================== - - # ======================= Energy & Smearing ========================================== + print(" ") + # ========================================================================================== + + # ======================= Energy & Smearing ========================================== # energy in input is in cm-1 # smearing in input is in cm-1 # converto to Ry @@ -761,31 +952,31 @@ def get_full_dynamic_correction_along_path(dyn, energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM ne=energies.shape[0] # list of smearing - if nsm == 1 : + if nsm == 1 : sm1=sm0 sm1_id=sm0_id smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM - # ========================================================================================== - # + # ========================================================================================== + # # spectralf = np.zeros( (ne, nsm), dtype = np.float64 ) # - smear_cm = smear * CC.Units.RY_TO_CM - smear_id_cm = smear_id * CC.Units.RY_TO_CM - energies_cm = energies * CC.Units.RY_TO_CM + smear_cm = smear * CC.Units.RY_TO_CM + smear_id_cm = smear_id * CC.Units.RY_TO_CM + energies_cm = energies * CC.Units.RY_TO_CM for iq, q in enumerate(q_path): spectralf[:, :] = get_full_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), - smear_id, smear, energies, T, - static_limit, notransl , - diag_approx, verbose=False ) - + smear_id, smear, energies, T, + static_limit, notransl , + diag_approx, verbose=False ) + # convert from 1/Ry to 1/cm-1 spectralf /= CC.Units.RY_TO_CM - - # ================================================================================== - + + # ================================================================================== + # print the result for ism in range(nsm): # @@ -805,55 +996,55 @@ def get_full_dynamic_correction_along_path(dyn, for ie, ene in enumerate(energies_cm): f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) f.write("\n") - - - + + + print(" ") print(" Results printed in "+filename_sp+'_[id_smear]_[smear].dat') - print(" ") - - - + print(" ") + -# ========================= DIAGONAL SELF-ENERGY DYNAMIC CORRECTION ========================= -def get_diag_dynamic_bubble(tensor2, - tensor3, - k_grid, - q, - smear_id, - smear, + +# ========================= DIAGONAL SELF-ENERGY DYNAMIC CORRECTION ========================= + +def get_diag_dynamic_bubble(tensor2, + tensor3, + k_grid, + q, + smear_id, + smear, energies, T, verbose = False ): - - + + structure = tensor2.unitcell_structure - - # Get the integration points + + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = tensor2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -861,8 +1052,8 @@ def get_diag_dynamic_bubble(tensor2, print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) - + w_q=np.sqrt(w2_q) + # Allocate the memory for the bubble ne=energies.shape[0] nsm=smear.shape[0] @@ -871,32 +1062,32 @@ def get_diag_dynamic_bubble(tensor2, tmp_bubble = np.zeros((ne,nsm,n_mod), dtype = np.complex128, order = "F") - + def compute_k(k): # phi3 in q, k, -q - k - t1 = time.time() + t1 = time.time() phi3=tensor3.Interpolate(k,-q-k, asr = False) t2 = time.time() # phi2 in k - phi2_k = tensor2.Interpolate(k, asr = False) + phi2_k = tensor2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) t3 = time.time() - + # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - + if is_k_gamma: w2_k[0:3]=0.0 if not (w2_k >= 0.0).all(): @@ -914,7 +1105,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) @@ -923,32 +1114,32 @@ def compute_k(k): d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) - + t4 = time.time() - - + + # Fortran duty ==== - + # tmp_bubble = thirdorder.third_order_bubble.compute_diag_dynamic_bubble(energies,smear,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), - d3_pols,ne,nsm,n_mod=n_mod) + d3_pols,ne,nsm,n_mod=n_mod) t5 = time.time() - + if verbose: print("Time to interpolate the third order: {} s".format(t2 - t1)) print("Time to interpolate the second order: {} s".format(t3 - t2)) print("Time to transform the tensors: {} s".format(t4 - t3)) print("Time to compute the bubble: {} s".format(t5 - t4)) - - return tmp_bubble - + + return tmp_bubble + CC.Settings.SetupParallel() d_bubble_mod =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") - + # divide by the N_k factor d_bubble_mod /= len(k_points) # (ne,nsmear,n_mod) # @@ -956,7 +1147,7 @@ def compute_k(k): # spectralf=thirdorder.third_order_bubble.compute_spectralf_diag(smear_id,energies,w_q, d_bubble_mod, - nat,ne,nsm) + nat,ne,nsm) # (ne, n_mod, nsmear) w2_q_ext=w2_q[None,None,...] @@ -964,19 +1155,19 @@ def compute_k(k): w_q_ext=w_q[None,None,...] z_pert=w_q_ext+np.divide(d_bubble_mod, 2*w_q_ext, out=np.zeros_like(d_bubble_mod), where=w_q_ext!=0) - + return spectralf, z, z_pert, w_q -def get_diag_dynamic_correction_along_path(dyn, tensor3, - k_grid, +def get_diag_dynamic_correction_along_path(dyn, tensor3, + k_grid, e1, de, e0, sm1, sm0, sm1_id=None, sm0_id=None, nsm=1, q_path=[0.0,0.0,0.0], - q_path_file=None, - print_path = True, + q_path_file=None, + print_path = True, T=0.0, filename_sp = 'spectral_func', filename_z = None, @@ -984,10 +1175,10 @@ def get_diag_dynamic_correction_along_path(dyn, tensor3, filename_shift_lw = 'v2_freq_shift_hwhm', self_consist = False, iterative=False, - numiter=200, + numiter=200, d3_scale_factor=None, - tensor2 = None): - + tensor2 = None): + """ Get the spectral function for a list of energies, and several q along a given path, @@ -1001,126 +1192,126 @@ def get_diag_dynamic_correction_along_path(dyn, tensor3, (one optional). 1. One shot, evaluating the Z function in the SSCHA frequency value.2. Perturbative, evaluating the perturbative correction. 3. (optional) solving the self-consistent relation (details in [PRB 97 214101 (A21)]). The corresponding Lorenzian spectral functions are then printed. - + Parameters ---------- - + dyn : Phonons() The harmonic / SSCHA dynamical matrix tensor3 : Tensor3() The third order force constant matrix k_grid : list(len = 3) - The integration grid on the Brillouin zone + The integration grid on the Brillouin zone e1, de ,e0: float The list of energies considered (cm-1), from e0 to e1, with interval de - sm0, sm1 : float - Minimum and maximum value of the smearing (cm-1) to compute the self-energy - + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy + Optional -------- nsm : integer - Number of smearings to consider + Number of smearings to consider (default = 1) T : float - The temperature + The temperature (default: 0 K) - sm0_id, sm1_id : float - Minimum and maximum value of the smearing (cm-1) for the term of the Green function + sm0_id, sm1_id : float + Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity. If not present, it is sm0_id = sm1_id = 2.0 * de (default: None) q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, - where the caculation is performed - (defualt: [0.0,0.0,0.0]) + where the caculation is performed + (defualt: [0.0,0.0,0.0]) q_path_file : string - Name of the file where the q_path can be read. + Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom If the name of the file is present, it has the - priority over the q_path value + priority over the q_path value (default: None) print_path : logical - If True (and the path is composed of more then one q-point), + If True (and the path is composed of more then one q-point), a file 'path_len.dat' is printed. - Format: column of 4 values, coordinates of + Format: column of 4 values, coordinates of the q-point and path length (in 2pi/Angstrom) . - (default: True) - filename_sp : string + (default: True) + filename_sp : string filename_sp_[smear].dat - is the file where the spectral function is written. - Format: length of the path (in 2pi/Alat), + is the file where the spectral function is written. + Format: length of the path (in 2pi/Alat), energy (cm-1),spectral function (1/cm-1), single mode contributions to spectral function (1/cm-1) - (default: "spectral_func") - filename_z : string + (default: "spectral_func") + filename_z : string if present, the file filename_z_[smear].dat with the z function is written - Format: length of the path (in 2pi/Alat), + Format: length of the path (in 2pi/Alat), energy (cm-1), z function (cm-1), (default: None) - filename_shift_lw : string + filename_shift_lw : string filename_shift_lw_[method]_[smear].dat is the file where len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) - are printed. [method] are "one shot", "perturb" and "self-consist" + are printed. [method] are "one shot", "perturb" and "self-consist" (the last one optional) (default: "v2_freq_shift_hwhm") - filename_freq_dyn : string + filename_freq_dyn : string filename_freq_dyn_[method]_[smear].dat is the file where len (2pi/Angstrom), freq (cm-1) (sorted in ascending order), corresponding HWHM (cm-1) - are printed. [method] are "one shot", "perturb" and "self-consist" + are printed. [method] are "one shot", "perturb" and "self-consist" (the last one optional) - (default: "freq_dynamic") + (default: "freq_dynamic") self_consist : Logical - If True, the dynamical frequency is found solving the self-consistent + If True, the dynamical frequency is found solving the self-consistent relation [PRB 97 214101 (A21)] (default: False) iterative : Logical If True, the self-consistent relation is found iteratively - (default: False) + (default: False) numiter : integer - Number of maximum steps to find the self-consistency iteratively + Number of maximum steps to find the self-consistency iteratively (default : 200) - d3_scale_factor : float + d3_scale_factor : float If present, the 3rd order FC is multiplied by this factor (e.g. it can be used to make tests about the perturbative limit) (default: None) tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) - If present, this 2nd order FC overwrites the one + If present, this 2nd order FC overwrites the one obtained from dyn. - (default: None) - + (default: None) + """ - - print(" ") - print(" ===========================================" ) - print(" Bubble diagonal dynamic correction " ) + + print(" ") print(" ===========================================" ) - print(" ") + print(" Bubble diagonal dynamic correction " ) + print(" ===========================================" ) + print(" ") print(" T= {:>5.1f} K".format(T)) - print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) print(" ") print(" Smearing values: ") for sm in np.linspace(sm0,sm1,nsm): - print(" sm= {:>6.2f} cm-1".format(sm)) - print(" ") - print(" ===========================================" ) - print(" " ) + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") + print(" ===========================================" ) + print(" " ) if sm1_id != None and sm0_id != None: for sm in np.linspace(sm0_id,sm1_id,nsm): - print(" sm_id= {:>6.2f} cm-1".format(sm)) + print(" sm_id= {:>6.2f} cm-1".format(sm)) else: sm1_id=de*2.0 sm0_id=de*2.0 - + if ( tensor2 == None ): - + # Prepare the tensor2 tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) @@ -1135,62 +1326,62 @@ def get_diag_dynamic_correction_along_path(dyn, tensor3, print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) print(" ") tensor3.tensor=tensor3.tensor*d3_scale_factor - # ================================== q-PATH =============================================== + # ================================== q-PATH =============================================== if q_path_file == None: q_path=np.array(q_path) else: print(" ") print(" q_path read from "+q_path_file) - print(" ") + print(" ") q_path=np.loadtxt(q_path_file) - if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) # Get the length of the q path - x_length = np.zeros(len(q_path)) + x_length = np.zeros(len(q_path)) q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) x_length[1:] = q_tot x_length=np.cumsum(x_length) - x_length_exp=np.expand_dims(x_length,axis=0) + x_length_exp=np.expand_dims(x_length,axis=0) # print the path q-points and length if print_path and (q_path.shape[0] > 1) : fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] - result=np.hstack((q_path,x_length_exp.T)) + result=np.hstack((q_path,x_length_exp.T)) np.savetxt('path_len.dat',result,fmt=fmt_txt) print(" ") print(" Path printed in path_len.dat ") - print(" ") - # ======================= Energy & Smearing ========================================== + print(" ") + # ======================= Energy & Smearing ========================================== # # energy in input is in cm-1 # smearing in input is in cm-1 # converto to Ry - + # list of energies energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM ne=energies.shape[0] # list of smearing - if nsm == 1 : + if nsm == 1 : sm1=sm0 sm1_id=sm0_id smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM - # - # ========================================================================================== # - + # ========================================================================================== + # + def Lorenz(x,x0,G): return G/((x-x0)**2+G**2)/np.pi/2.0 def findne(val,e0,de): #return int( round( ((val-e0)/de)+1 ) ) - return int(round( (val-e0)/de ) ) + return int(round( (val-e0)/de ) ) # print(" ") #print(" Spectral function, in diagonal approximation, printed in "+filename_sp+"_[smear_id]_[smear].dat") - print(" Spectral function, in diagonal approximation, printed in "+filename_sp+"_[smear].dat") + print(" Spectral function, in diagonal approximation, printed in "+filename_sp+"_[smear].dat") print(" ") if filename_z != None: print(" ") print(" Z function [PRB 97 214101 (A21)], printed in "+filename_z+"_[smear].dat") - print(" ") + print(" ") print(" ========================================= ") print(" Frequncies shifts and widths calculations ") @@ -1198,44 +1389,44 @@ def findne(val,e0,de): print(" ") print(" Frequencies shifts and linewidths computed with perturbative approximation and one-shot calculation in: ") print(" ") - #print(" "+filename_shift_lw +"_perturb_[smear_id]_[smear].dat") - #print(" "+filename_shift_lw +"_one_shot_[smear_id]_[smear].dat") - print(" "+filename_shift_lw +"_perturb_[smear].dat") - print(" "+filename_shift_lw +"_one_shot_[smear].dat") + #print(" "+filename_shift_lw +"_perturb_[smear_id]_[smear].dat") + #print(" "+filename_shift_lw +"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_shift_lw +"_perturb_[smear].dat") + print(" "+filename_shift_lw +"_one_shot_[smear].dat") print(" ") print(" ") - print(" Dynamical frequencies sorted, with HWHM: ") + print(" Dynamical frequencies sorted, with HWHM: ") print(" ") - #print(" "+filename_freq_dyn +"_perturb_[smear_id]_[smear].dat") - #print(" "+filename_freq_dyn +"_one_shot_[smear_id]_[smear].dat") - print(" "+filename_freq_dyn +"_perturb_[smear].dat") - print(" "+filename_freq_dyn +"_one_shot_[smear].dat") + #print(" "+filename_freq_dyn +"_perturb_[smear_id]_[smear].dat") + #print(" "+filename_freq_dyn +"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_freq_dyn +"_perturb_[smear].dat") + print(" "+filename_freq_dyn +"_one_shot_[smear].dat") print(" ") print(" ") print(" Relative spectral functions in Lorentzian approximation: ") print(" ") - #print(" "+filename_sp+"_lorentz_perturb_[smear_id]_[smear].dat") - #print(" "+filename_sp+"_one_shot_[smear_id]_[smear].dat") - print(" "+filename_sp+"_lorentz_perturb_[smear].dat") - print(" "+filename_sp+"_one_shot_[smear].dat") + #print(" "+filename_sp+"_lorentz_perturb_[smear_id]_[smear].dat") + #print(" "+filename_sp+"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_sp+"_lorentz_perturb_[smear].dat") + print(" "+filename_sp+"_one_shot_[smear].dat") print(" ") if self_consist: print(" ************************************************ ") print(" Self-consistent search for dynamical frequencies ") print(" ************************************************ ") print(" ") - print(" Results printed in: ") + print(" Results printed in: ") + print(" ") + #print(" "+filename_shift_lw +"_[smear_id]_[smear].dat") + print(" "+filename_shift_lw +"_self-consist_[smear].dat") print(" ") - #print(" "+filename_shift_lw +"_[smear_id]_[smear].dat") - print(" "+filename_shift_lw +"_self-consist_[smear].dat") - print(" ") print(" ") - #print(" "+filename_freq_dyn +"_[smear_id]_[smear].dat") - print(" "+filename_freq_dyn +"_self-consist_[smear].dat") + #print(" "+filename_freq_dyn +"_[smear_id]_[smear].dat") + print(" "+filename_freq_dyn +"_self-consist_[smear].dat") print(" ") print(" ") - #print(" "+filename_sp+"_lorentz_[smear_id]_[smear].dat") - print(" "+filename_sp+"_lorentz_self-consist_[smear].dat") + #print(" "+filename_sp+"_lorentz_[smear_id]_[smear].dat") + print(" "+filename_sp+"_lorentz_self-consist_[smear].dat") print(" ") print(" ") # convert from Ry to cm-1 @@ -1245,31 +1436,31 @@ def findne(val,e0,de): n_mod=3*dyn.structure.N_atoms # - spectralf = np.zeros( (ne,n_mod,nsm), dtype=np.float64 ) - z = np.zeros( (ne,nsm,n_mod) , dtype=np.complex128 ) - z_pert = np.zeros( (ne,nsm,n_mod), dtype = np.complex128 ) - wq = np.zeros( n_mod, dtype = np.float64 ) + spectralf = np.zeros( (ne,n_mod,nsm), dtype=np.float64 ) + z = np.zeros( (ne,nsm,n_mod) , dtype=np.complex128 ) + z_pert = np.zeros( (ne,nsm,n_mod), dtype = np.complex128 ) + wq = np.zeros( n_mod, dtype = np.float64 ) # - + for iq, q in enumerate(q_path): spectralf, z , z_pert, wq = get_diag_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), smear_id, smear, energies, - T, verbose=False ) - - + T, verbose=False ) + + # z *= CC.Units.RY_TO_CM z_pert *= CC.Units.RY_TO_CM wq *= CC.Units.RY_TO_CM # convert from 1/Ry to 1/cm-1 - spectralf /= CC.Units.RY_TO_CM - - - - - + spectralf /= CC.Units.RY_TO_CM + + + + + for ism in range(nsm): # # pre-name for writing data @@ -1284,7 +1475,7 @@ def findne(val,e0,de): # ======= filename_new=filename_sp+'_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" - + if iq == 0: with open(filename_new,'w') as f: f.write("# ---------------------------------------------------------------------------------------------------------\n") @@ -1306,12 +1497,12 @@ def findne(val,e0,de): if filename_z != None: filename_new=filename_z+'_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod)+"\n" - + if iq == 0: with open(filename_new,'w') as f: f.write("# ---------------------------------------------------- \n") - f.write("# len (2pi/Angstrom), energy (cm-1), z function (cm-1) \n") - f.write("# ---------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), energy (cm-1), z function (cm-1) \n") + f.write("# ---------------------------------------------------- \n") for ie, ene in enumerate(energies_cm): out=z[ie,ism,:] f.write(fmt.format(x_length[iq],ene,*out)) @@ -1320,16 +1511,16 @@ def findne(val,e0,de): for ie, ene in enumerate(energies_cm): out=z[ie,ism,:] f.write(fmt.format(x_length[iq],ene,*out)) - + # ====================================== # compute frequency shift and linewidth # ====================================== - + if self_consist: - res=np.zeros((n_mod,2),dtype=np.float64) # self-consist shifted freq and linewidth - res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth - res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth - + res=np.zeros((n_mod,2),dtype=np.float64) # self-consist shifted freq and linewidth + res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth + res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q_path[iq]) for ifreq in range(n_mod): done=False @@ -1339,14 +1530,14 @@ def findne(val,e0,de): freqoldold=freqold for i in range(numiter): x=findne(freqold,e0,de) - if i==0: xtriv=x + if i==0: xtriv=x freqshifted=np.real(z[x-1,ism,ifreq]) # Re(z) is the shifted freq if abs(freqshifted-freqold)< 2*de: done=True break - else: + else: freqoldold=freqold - freqold=freqshifted + freqold=freqshifted # else: xtriv=findne(wq[ifreq],e0,de) @@ -1354,67 +1545,67 @@ def findne(val,e0,de): diff=np.infty for x in range(ne): value=np.real(z[x,ism,ifreq])-energies_cm[x] - if( abs(value ) < 2*de) : + if( abs(value ) < 2*de) : if ( 1.0 < abs(energies_cm[x]) or ( is_q_gamma and ifreq < 3 ) ): done=True if ( abs( energies_cm[x]-osval ) < diff ): diff=abs( energies_cm[x]-osval ) - freqshifted=energies_cm[x] - - - # - if done: + freqshifted=energies_cm[x] + + # - res[ifreq,0]=freqshifted + if done: + # + res[ifreq,0]=freqshifted x=findne(freqshifted,e0,de) res[ifreq,1]=-np.imag(z[x-1,ism,ifreq]) # else: - # + # print(" Self-consistency for the {:5d}-th mode of the {:5d}-th q-point not reached. " "One-shot approx. value used".format(ifreq+1,iq+1)) res[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) - res[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) - # - res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) - res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + res[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + # + res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) + res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) # - res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) + res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) res_pert[ifreq,1]=-np.imag(z_pert[xtriv-1,ism,ifreq]) else: - res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth - res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth - - for ifreq in range(n_mod): + res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth + res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth + + for ifreq in range(n_mod): xtriv=findne(wq[ifreq],e0,de) # - res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) - res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) + res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) # - res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) - res_pert[ifreq,1]=-np.imag(z_pert[xtriv-1,ism,ifreq]) - - - - + res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) + res_pert[ifreq,1]=-np.imag(z_pert[xtriv-1,ism,ifreq]) + + + + # ======================= # v2_freq, shift, hwhm - # ======================= + # ======================= if self_consist: filename_new=filename_shift_lw+'_self-consist_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" if iq == 0: with open(filename_new,'w') as f: f.write("# ----------------------------------------------------------------- \n") - f.write("# len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) \n") - f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") out=np.concatenate((wq[:],res[:,0]-wq[:], res[:,1])) f.write(fmt.format(x_length[iq],*out)) else: with open(filename_new,'a') as f: out=np.concatenate((wq[:],res[:,0]-wq[:], res[:,1])) f.write(fmt.format(x_length[iq],*out)) - + filename_new=filename_shift_lw+'_one_shot_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" if iq == 0: @@ -1444,10 +1635,10 @@ def findne(val,e0,de): f.write(fmt.format(x_length[iq],*out)) # ================================================ # freq sorted, hwhm && Lorenztian spectral func - # ================================================ - + # ================================================ + if self_consist: - + wq_shifted=res[:,0] hwhm=res[:,1] @@ -1456,9 +1647,9 @@ def findne(val,e0,de): wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted - #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted # - # freq, freq + # freq, freq # filename_new=filename_freq_dyn+'_self-consist_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" @@ -1466,29 +1657,29 @@ def findne(val,e0,de): with open(filename_new,'w') as f: f.write("# ------------------------------------------------------------ \n") f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") - f.write("# ------------------------------------------------------------ \n") + f.write("# ------------------------------------------------------------ \n") #out=np.concatenate((wq_shifted_sorted, #wq_shifted_sorted_plus, #wq_shifted_sorted_minus)) out=np.concatenate((wq_shifted_sorted, - hwhm_sorted)) + hwhm_sorted)) f.write(fmt.format(x_length[iq],*out)) else: with open(filename_new,'a') as f: out=np.concatenate((wq_shifted_sorted, - hwhm_sorted)) + hwhm_sorted)) f.write(fmt.format(x_length[iq],*out)) - # - # Lorenztian spectral func + # + # Lorenztian spectral func # filename_new=filename_sp+'_lorentz_self-consist_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" if iq == 0: with open(filename_new,'w') as f: f.write("# ---------------------------------------------------------------------------------------------------------\n") - f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1)\n") - f.write("# ---------------------------------------------------------------------------------------------------------\n") - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1)\n") + f.write("# ---------------------------------------------------------------------------------------------------------\n") + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1499,7 +1690,7 @@ def findne(val,e0,de): f.write("\n") else: with open(filename_new,'a') as f: - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1511,13 +1702,13 @@ def findne(val,e0,de): # wq_shifted=res_os[:,0] hwhm=res_os[:,1] - + sortidx=np.argsort(wq_shifted,axis=0) wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted - #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted # # freq, freq +/- hwhm # @@ -1527,7 +1718,7 @@ def findne(val,e0,de): with open(filename_new,'w') as f: f.write("# ------------------------------------------------------------ \n") f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") - f.write("# ------------------------------------------------------------ \n") + f.write("# ------------------------------------------------------------ \n") #out=np.concatenate((wq_shifted_sorted, #wq_shifted_sorted_plus, # wq_shifted_sorted_minus)) @@ -1539,17 +1730,17 @@ def findne(val,e0,de): out=np.concatenate((wq_shifted_sorted, hwhm_sorted)) f.write(fmt.format(x_length[iq],*out)) - # - # Lorentzian spectral func + # + # Lorentzian spectral func # filename_new=filename_sp+'_lorentz_one_shot_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" - if iq == 0: + if iq == 0: with open(filename_new,'w') as f: f.write("# --------------------------------------------------------------------------------------------------------- \n") - f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") f.write("# --------------------------------------------------------------------------------------------------------- \n") - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1560,7 +1751,7 @@ def findne(val,e0,de): f.write("\n") else: with open(filename_new,'a') as f: - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1570,16 +1761,16 @@ def findne(val,e0,de): f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) f.write("\n") - # + # wq_shifted=res_pert[:,0] hwhm=res_pert[:,1] - + sortidx=np.argsort(wq_shifted,axis=0) wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted - #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted # # freq, freq +/- hwhm # @@ -1589,29 +1780,29 @@ def findne(val,e0,de): with open(filename_new,'w') as f: f.write("# ------------------------------------------------------------ \n") f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") - f.write("# ------------------------------------------------------------ \n") + f.write("# ------------------------------------------------------------ \n") #out=np.concatenate((wq_shifted_sorted, #wq_shifted_sorted_plus, #wq_shifted_sorted_minus)) out=np.concatenate((wq_shifted_sorted, - hwhm_sorted)) + hwhm_sorted)) f.write(fmt.format(x_length[iq],*out)) else: with open(filename_new,'a') as f: out=np.concatenate((wq_shifted_sorted, - hwhm_sorted)) + hwhm_sorted)) f.write(fmt.format(x_length[iq],*out)) - # - # Lorenztian spectral func + # + # Lorenztian spectral func # filename_new=filename_sp+'_lorentz_perturb_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" if iq == 0: with open(filename_new,'w') as f: f.write("# --------------------------------------------------------------------------------------------------------- \n") - f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") f.write("# --------------------------------------------------------------------------------------------------------- \n") - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1622,7 +1813,7 @@ def findne(val,e0,de): f.write("\n") else: with open(filename_new,'a') as f: - Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) for ifreq in range(n_mod): Lor_spectralf[:,ifreq]=Lorenz(energies_cm, wq_shifted_sorted[ifreq], @@ -1632,39 +1823,39 @@ def findne(val,e0,de): f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) f.write("\n") # - - - - # ===== PERTURBATIVE CORRECTION TO SSCHA FREQUENCY (SHIFT and LINEWIDTH) ===================== - -def get_perturb_dynamic_selfnrg(tensor2, tensor3, - k_grid, q, + + + + # ===== PERTURBATIVE CORRECTION TO SSCHA FREQUENCY (SHIFT and LINEWIDTH) ===================== + +def get_perturb_dynamic_selfnrg(tensor2, tensor3, + k_grid, q, smear, T, verbose= False): - + structure = tensor2.unitcell_structure - - # Get the integration points + + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = tensor2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -1672,33 +1863,33 @@ def get_perturb_dynamic_selfnrg(tensor2, tensor3, print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) - + w_q=np.sqrt(w2_q) + def compute_k(k): # phi3 in q, k, -q - k - t1 = time.time() + t1 = time.time() phi3=tensor3.Interpolate(k,-q-k, asr = False) t2 = time.time() # phi2 in k - phi2_k = tensor2.Interpolate(k, asr = False) + phi2_k = tensor2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) t3 = time.time() - + # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - + if is_k_gamma: w2_k[0:3]=0.0 if not (w2_k >= 0.0).all(): @@ -1716,7 +1907,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) @@ -1725,146 +1916,146 @@ def compute_k(k): d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) - + t4 = time.time() - - + + nsm=smear.shape[0] - n_mod=3*structure.N_atoms + n_mod=3*structure.N_atoms # Fortran duty ==== - + selfnrg = thirdorder.third_order_bubble.compute_perturb_selfnrg(smear,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), - d3_pols,nsm,n_mod) + d3_pols,nsm,n_mod) t5 = time.time() - + if verbose: print("Time to interpolate the third order: {} s".format(t2 - t1)) print("Time to interpolate the second order: {} s".format(t3 - t2)) print("Time to transform the tensors: {} s".format(t4 - t3)) print("Time to compute the bubble: {} s".format(t5 - t4)) - - return selfnrg - + + return selfnrg + CC.Settings.SetupParallel() selfnrg =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") # divide by the N_k factor selfnrg /= len(k_points) # (n_mod,nsigma) - + w_q_ext=w_q[...,None] - + shift=np.divide(selfnrg.real, 2*w_q_ext, out=np.zeros_like(selfnrg.real), where=w_q_ext!=0) hwhm=np.divide(-selfnrg.imag, 2*w_q_ext, out=np.zeros_like(selfnrg.imag), where=w_q_ext!=0) return w_q, shift,hwhm - - - -def get_perturb_dynamic_correction_along_path(dyn, tensor3, - k_grid, + + + +def get_perturb_dynamic_correction_along_path(dyn, tensor3, + k_grid, sm1, sm0, nsm=1, q_path=[0.0,0.0,0.0], q_path_file=None, print_path = True, - T=0, - filename_shift_lw = 'v2_freq_shift_hwhm', - filename_freq_dyn = 'freq_dynamic', + T=0, + filename_shift_lw = 'v2_freq_shift_hwhm', + filename_freq_dyn = 'freq_dynamic', d3_scale_factor=None, - tensor2= None): + tensor2= None): """ The frequency shift (with respect to the SSCHA frequency) and linewidth are computed with the perturbative formula with respect to the SSCHA frequency. - + Parameters ---------- - + dyn : Phonons() The harmonic / SSCHA dynamical matrix tensor3 : Tensor3() The third order force constant matrix k_grid : list(len = 3) - The integration grid on the Brillouin zone - sm0, sm1 : float - Minimum and maximum value of the smearing (cm-1) to compute the self-energy + The integration grid on the Brillouin zone + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy Optional -------- nsm : integer - Number of smearings to consider + Number of smearings to consider (default = 1) T : float - The temperature + The temperature (default: 0 K) q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, - where the caculation is performed - (defualt: [0.0,0.0,0.0]) + where the caculation is performed + (defualt: [0.0,0.0,0.0]) q_path_file : string - Name of the file where the q_path can be read. + Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom If the name of the file is present, it has the - priority over the q_path value + priority over the q_path value (default: None) print_path : logical - If True (and the path is composed of more then one q-point), + If True (and the path is composed of more then one q-point), a file 'path_len.dat' is printed. - Format: column of 4 values, coordinates of + Format: column of 4 values, coordinates of the q-point and path length (in 2pi/Angstrom) . - (default: True) - filename_shift_lw : string + (default: True) + filename_shift_lw : string filename_shift_lw_[id_smear]_[smear].dat is the file where len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) are printed. (default: "v2_freq_shit_hwhm") - filename_freq_dyn : string + filename_freq_dyn : string filename_freq_dyn_[id_smear]_[smear].dat is the file where len (2pi/Angstrom), freq (cm-1) (sorted in ascending order), HWHM (cm-1) - are printed. - (default: "freq_dynamic") - d3_scale_factor : float + are printed. + (default: "freq_dynamic") + d3_scale_factor : float If present, the 3rd order FC is multiplied by this factor (e.g. it can be used to make tests about the perturbative limit) (default: None) tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) - If present, this 2nd order FC overwrites the one + If present, this 2nd order FC overwrites the one obtained from dyn. - (default: None) - + (default: None) + """ - print(" ") - print(" ===========================================" ) - print(" Bubble perturbative dynamic correction " ) + print(" ") + print(" ===========================================" ) + print(" Bubble perturbative dynamic correction " ) print(" ===========================================" ) - print(" ") + print(" ") print(" T= {:>5.1f} K".format(T)) print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) print(" ") print(" Smearing values: ") for sm in np.linspace(sm0,sm1,nsm): - print(" sm= {:>6.2f} cm-1".format(sm)) - print(" ") - print(" ===========================================" ) - print(" " ) + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") + print(" ===========================================" ) + print(" " ) if ( tensor2 == None ): - + # Prepare the tensor2 tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) - tensor2.Center() + tensor2.Center() # Scale the FC3 =========================================================================== if d3_scale_factor != None : @@ -1872,50 +2063,50 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) print(" ") tensor3.tensor=tensor3.tensor*d3_scale_factor - # ================================== q-PATH =============================================== + # ================================== q-PATH =============================================== if q_path_file == None: q_path=np.array(q_path) else: print(" ") print(" q_path read from "+q_path_file) - print(" ") + print(" ") q_path=np.loadtxt(q_path_file) - if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) # Get the length of the q path - x_length = np.zeros(len(q_path)) + x_length = np.zeros(len(q_path)) q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) x_length[1:] = q_tot x_length=np.cumsum(x_length) - x_length_exp=np.expand_dims(x_length,axis=0) + x_length_exp=np.expand_dims(x_length,axis=0) # print the path q-points and length if print_path and (q_path.shape[0] > 1) : fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] - result=np.hstack((q_path,x_length_exp.T)) + result=np.hstack((q_path,x_length_exp.T)) np.savetxt('path_len.dat',result,fmt=fmt_txt) print(" ") print(" Path printed in path_len.dat ") - print(" ") - # ======================= Smearing ========================================== + print(" ") + # ======================= Smearing ========================================== # smearing in input is in cm-1 # converto to Ry # list of smearing # - if nsm == 1 : + if nsm == 1 : sm1=sm0 smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM - # ======================== Calculation ========================================== + # ======================== Calculation ========================================== n_mod=3*dyn.structure.N_atoms shift = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear hwhm = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear wq = np.zeros( ( n_mod), dtype = np.float64 ) # q-point,mode # smear_cm = smear * CC.Units.RY_TO_CM - for iq, q in enumerate(q_path): + for iq, q in enumerate(q_path): wq[:],shift[:,:], hwhm[:,:] = get_perturb_dynamic_selfnrg(tensor2, tensor3, k_grid, np.array(q), - smear, T, - verbose=False ) - + smear, T, + verbose=False ) + # print results wq*=CC.Units.RY_TO_CM shift*=CC.Units.RY_TO_CM @@ -1923,13 +2114,13 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # #==================== SORTING =============================== wq_shifted=wq[...,None]+shift - + sortidx=np.argsort(wq_shifted,axis=0) - + wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) - #=============== Print Results =============================== - + #=============== Print Results =============================== + # for ism in range(nsm): # @@ -1943,26 +2134,26 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, with open(filename_new,'w') as f: f.write("# --------------------------------------------------------------------- \n") f.write("# len (2pi/Angstrom), sscha freq (cm-1), freq shift (cm-1), hwhm (cm-1) \n") - f.write("# --------------------------------------------------------------------- \n") - out=np.concatenate((wq[:],shift[:,ism], + f.write("# --------------------------------------------------------------------- \n") + out=np.concatenate((wq[:],shift[:,ism], hwhm[:,ism])) f.write(fmt.format(x_length[iq],*out)) else: with open(filename_new,'a') as f: - out=np.concatenate((wq[:],shift[:,ism], + out=np.concatenate((wq[:],shift[:,ism], hwhm[:,ism])) f.write(fmt.format(x_length[iq],*out)) # name="{:6.1f}".format(smear_cm[ism]).strip() # - # shifted freq sorted, corresponding hwhm + # shifted freq sorted, corresponding hwhm # filename_new=filename_freq_dyn+'_'+name+'.dat' fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" if iq == 0: with open(filename_new,'w') as f: f.write("# ----------------------------------------------------------------- \n") - f.write("# len (2pi/Angstrom), sscha+shift freq (sorted) (cm-1), hwhm (cm-1) \n") + f.write("# len (2pi/Angstrom), sscha+shift freq (sorted) (cm-1), hwhm (cm-1) \n") f.write("# ----------------------------------------------------------------- \n") out=np.concatenate((wq_shifted_sorted[:,ism], hwhm_sorted[:,ism])) @@ -1972,13 +2163,11 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, out=np.concatenate((wq_shifted_sorted[:,ism], hwhm_sorted[:,ism])) f.write(fmt.format(x_length[iq],*out)) - + print(" ") print(" Results printed in "+filename_shift_lw+'_'+'[smear].dat') - print(" ") + print(" ") print(" ") print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') - print(" ") - - + print(" ") From 7bc1c01b6da37cf82a8cf7aa838b35f02f744db9 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 10 May 2022 11:39:32 +0200 Subject: [PATCH 008/204] Cleaning --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1fb1cd90..c29164c9 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -590,7 +590,7 @@ def get_static_correction_along_path_multiprocessing(dyn, # ================================================================================== def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): - print("Diegom_test,iq=",iq) + # print("Diegom_test,iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, k_grid=k_grid, q=np.array(q), T=T, verbose = False) From 374fd991c38b8fb51e25988436f01fcc4f8a8260 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 10 May 2022 14:10:51 +0200 Subject: [PATCH 009/204] Fix error in new function. --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1fb1cd90..1a029bda 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -22,7 +22,7 @@ from cellconstructor.Settings import ParallelPrint as print from multiprocessing import Pool -import itertool + """ In this module we compute the Spectral function @@ -570,7 +570,7 @@ def get_static_correction_along_path_multiprocessing(dyn, itertools.repeat(mm_mat),itertools.repeat(name_dyn), itertools.repeat(frequencies),itertools.repeat(v2_wq), itertools.repeat(print_dyn)) - plwork.starmap(multiprocessing_work1,parameters) + v2_wq,frequencies=plwork.starmap(multiprocessing_work1,parameters) # ============================================================================ # === print result ================================== @@ -599,7 +599,7 @@ def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequenc frequencies[iq,:] = np.sign(w2)*np.sqrt(np.abs(w2)) if print_dyn: Methods.save_qe(dyn,q,dynq,frequencies[iq,:],pol,fname=name_dyn+str(iq+1)) - + return v2_wq,frequencies From 9bac07dea134c4adfe1c34fa158049e66353ddb6 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 10 May 2022 14:50:34 +0200 Subject: [PATCH 010/204] Closing the working pools to clean memory. --- cellconstructor/Spectral.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index db74befe..f5edf0ff 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -561,7 +561,7 @@ def get_static_correction_along_path_multiprocessing(dyn, iq_list = [] q_list = [] for iq, q in enumerate(q_path): - iq_list.append(iq) #yes I know this is stupid, is just range(q_path) + iq_list.append(iq) #yes I know this is stupid, is just range(len(q_path)) q_list.append(q) with Pool() as plwork: # diegom test 6 cores with Pool(6)************ @@ -571,6 +571,7 @@ def get_static_correction_along_path_multiprocessing(dyn, itertools.repeat(frequencies),itertools.repeat(v2_wq), itertools.repeat(print_dyn)) v2_wq,frequencies=plwork.starmap(multiprocessing_work1,parameters) + plwork.close() #remember to close all your pools or they keep using memory/space. # ============================================================================ # === print result ================================== @@ -591,6 +592,7 @@ def get_static_correction_along_path_multiprocessing(dyn, def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): # print("Diegom_test,iq=",iq) + print("iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, k_grid=k_grid, q=np.array(q), T=T, verbose = False) From 7a6a8b2f13400d188dc5cd2af88209805bfda35e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 11 May 2022 08:50:35 +0200 Subject: [PATCH 011/204] Solving parsing data bug with a badly written quickfix. --- cellconstructor/Spectral.py | 36 ++++++++++++++++++++++-------------- 1 file changed, 22 insertions(+), 14 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index f5edf0ff..18df41cb 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -563,21 +563,27 @@ def get_static_correction_along_path_multiprocessing(dyn, for iq, q in enumerate(q_path): iq_list.append(iq) #yes I know this is stupid, is just range(len(q_path)) q_list.append(q) - - with Pool() as plwork: # diegom test 6 cores with Pool(6)************ - parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), - itertools.repeat(k_grid),itertools.repeat(T), - itertools.repeat(mm_mat),itertools.repeat(name_dyn), - itertools.repeat(frequencies),itertools.repeat(v2_wq), - itertools.repeat(print_dyn)) - v2_wq,frequencies=plwork.starmap(multiprocessing_work1,parameters) - plwork.close() #remember to close all your pools or they keep using memory/space. + lengthT = x_length_exp.T + result = [] + parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), + itertools.repeat(k_grid),itertools.repeat(T), + itertools.repeat(mm_mat),itertools.repeat(name_dyn), + itertools.repeat(frequencies),itertools.repeat(v2_wq), + itertools.repeat(print_dyn),itertools.repeat(lengthT)) + + freeze_support() #for windows users + # with Pool() as plwork: # diegom test 6 cores with Pool(6)************ + # v2_wq[:,:],frequencies[:,:] = plwork.starmap(multiprocessing_work1,parameters) + plwork = Pool() + v2_wq, frequencies = plwork.starmap(multiprocessing_work1,parameters) + plwork.close() #remember to close all your pools or they keep using memory/space. + plwork.join() # ============================================================================ # === print result ================================== - frequencies *= CC.Units.RY_TO_CM - v2_wq *= CC.Units.RY_TO_CM - result=np.hstack((x_length_exp.T,v2_wq,frequencies)) + # frequencies *= CC.Units.RY_TO_CM + # v2_wq *= CC.Units.RY_TO_CM + # result=np.hstack((x_length_exp.T,v2_wq,frequencies)) fmt_txt='%10.6f\t\t'+n_mod*'%11.7f\t'+'\t'+n_mod*'%11.7f\t' print(" ") @@ -601,8 +607,10 @@ def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequenc frequencies[iq,:] = np.sign(w2)*np.sqrt(np.abs(w2)) if print_dyn: Methods.save_qe(dyn,q,dynq,frequencies[iq,:],pol,fname=name_dyn+str(iq+1)) - return v2_wq,frequencies - + frequencies[iq,:] *= CC.Units.RY_TO_CM + v2_wq[iq,:] *= CC.Units.RY_TO_CM + result = np.hstack((lengthT,v2_wq,frequencies)) + return result[iq,:] From d62530c0ada26e689db8ffba8d12a57f27f8b38a Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 11 May 2022 11:31:38 +0200 Subject: [PATCH 012/204] freeze_support for windows --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 18df41cb..36ed495f 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -21,7 +21,7 @@ import time from cellconstructor.Settings import ParallelPrint as print -from multiprocessing import Pool +from multiprocessing import Pool, freeze_support """ From d1fccf2810cafa33862ae9f639fb3269fd4186a1 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 11 May 2022 11:51:28 +0200 Subject: [PATCH 013/204] Renaming function for clarity/readability --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 36ed495f..ff31103b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -575,7 +575,7 @@ def get_static_correction_along_path_multiprocessing(dyn, # with Pool() as plwork: # diegom test 6 cores with Pool(6)************ # v2_wq[:,:],frequencies[:,:] = plwork.starmap(multiprocessing_work1,parameters) plwork = Pool() - v2_wq, frequencies = plwork.starmap(multiprocessing_work1,parameters) + v2_wq, frequencies = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) plwork.close() #remember to close all your pools or they keep using memory/space. plwork.join() # ============================================================================ @@ -596,7 +596,7 @@ def get_static_correction_along_path_multiprocessing(dyn, np.savetxt(filename_st,result,fmt=fmt_txt,header=head) # ================================================================================== -def multiprocessing_work1(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): +def multiprocessing_work_static_correction_along_path(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): # print("Diegom_test,iq=",iq) print("iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, From 61cbc036b820fbaaec4ce0c2899ecbc8288061fd Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 12 May 2022 08:22:30 +0200 Subject: [PATCH 014/204] Cleaning for merge. --- cellconstructor/Spectral.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ff31103b..5f8946c3 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -572,7 +572,7 @@ def get_static_correction_along_path_multiprocessing(dyn, itertools.repeat(print_dyn),itertools.repeat(lengthT)) freeze_support() #for windows users - # with Pool() as plwork: # diegom test 6 cores with Pool(6)************ + # with Pool() as plwork: # test 6 cores with Pool(6)************ # v2_wq[:,:],frequencies[:,:] = plwork.starmap(multiprocessing_work1,parameters) plwork = Pool() v2_wq, frequencies = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) @@ -597,7 +597,6 @@ def get_static_correction_along_path_multiprocessing(dyn, # ================================================================================== def multiprocessing_work_static_correction_along_path(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): - # print("Diegom_test,iq=",iq) print("iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, k_grid=k_grid, q=np.array(q), From bd10811ded2fd82deba45936a4c963b0afc11ad4 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 13 May 2022 15:55:21 +0200 Subject: [PATCH 015/204] Some small cleaning --- FModules/third_order_cond.f90 | 111 ++++---- cellconstructor/ThermalConductivity.py | 376 +++++++++++++++++++++---- 2 files changed, 369 insertions(+), 118 deletions(-) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 9f197350..59485842 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -2,19 +2,19 @@ module third_order_cond contains - subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) + subroutine interpol_v2(fc,R2,R3,pos,q2,q3,fc_interp,n_blocks,nat) IMPLICIT NONE ! INTEGER, PARAMETER :: DP = selected_real_kind(14,200) INTEGER, intent(IN) :: nat, n_blocks - REAL(DP), intent(IN) :: R2(3,n_blocks),R3(3,n_blocks) + REAL(DP), intent(IN) :: R2(3,n_blocks),R3(3,n_blocks),pos(3,nat) REAL(DP),INTENT(in) :: fc(n_blocks,3*nat,3*nat,3*nat) REAL(DP),INTENT(in) :: q2(3), q3(3) COMPLEX(DP),INTENT(out) :: fc_interp(3*nat, 3*nat, 3*nat) ! REAL(DP), parameter :: tpi=3.14159265358979323846_DP*2.0_DP - REAL(DP) :: arg - COMPLEX(DP) :: phase + REAL(DP) :: arg, arg1 + COMPLEX(DP) :: phase, phase1 INTEGER :: i_block, a,b,c ! fc_interp = cmplx(0._dp, 0._dp) @@ -23,14 +23,7 @@ subroutine interpol_v2(fc,R2,R3,q2,q3,fc_interp,n_blocks,nat) DO i_block = 1, n_blocks arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) phase = CMPLX(Cos(arg),Sin(arg), kind=DP) - ! -! DO c = 1,3*nat -! DO b = 1,3*nat -! DO a = 1,3*nat -! fc_interp(a,b,c) = fc_interp(a,b,c) + phase*fc(i_block,a,b,c) -! ENDDO -! ENDDO -! ENDDO + fc_interp = fc_interp + phase*fc(i_block,:,:,:) ! END DO @@ -75,7 +68,8 @@ subroutine interpol_v3(fc,pos,R2,R3,q1,q2,q3,fc_interp,n_blocks,nat) end subroutine interpol_v3 - subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, bubble) + subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, & + classical, bubble) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -85,7 +79,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, real(kind=DP), intent(IN) :: sigma(n_mod) real(kind=DP), intent(IN) :: T real(kind=DP), intent(IN) :: freq(n_mod,3) - logical , intent(IN) :: is_gamma(3), gaussian + logical , intent(IN) :: is_gamma(3), gaussian, classical complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 integer, intent(IN) :: n_mod, ne @@ -104,11 +98,15 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, if (.not. is_gamma(3) .or. i > 3) q3(i,2)=1.0_dp/freq(i,3) end do - call bose_freq(T, n_mod, freq(:,2), q2(:,3)) - call bose_freq(T, n_mod, freq(:,3), q3(:,3)) - + if(classical) then + call eq_freq(T, n_mod, freq(:,2), q2(:,3)) + call eq_freq(T, n_mod, freq(:,3), q3(:,3)) + else + call bose_freq(T, n_mod, freq(:,2), q2(:,3)) + call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + endif - bubble=(0.0_dp,0.0_dp) + bubble=CMPLX(0.0_dp,0.0_dp) DO rho3=1,n_mod DO rho2=1,n_mod @@ -167,7 +165,7 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussi endif - selfnrg=(0.0_dp,0.0_dp) + selfnrg=CMPLX(0.0_dp,0.0_dp) DO mu = 1,n_mod DO rho3=1,n_mod @@ -246,7 +244,7 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus n2=w_q2(3) n3=w_q3(3) ! - bose_P = 1 + n2 + n3 + bose_P = 1.0_DP + n2 + n3 omega_P = w3+w2 omega_P2 = (omega_P)**2 ! @@ -276,33 +274,29 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus ELSE IF(gaussian) then DO ie = 1,ne - if(omega_P2-energies(ie)**2 .ne. 0.0_DP) then - re_p = bose_P *omega_P/(omega_P2-energies(ie)**2) - im_p = bose_P *gaussian_function(omega_P-energies(ie), sigma) + im_p = bose_P *gaussian_function(energies(ie) - omega_P, sigma) + if(energies(ie) - omega_P .ne. 0.0_DP) then + re_p = bose_P/(energies(ie) - omega_P) + else re_p = 0.0_DP - im_p = bose_P *gaussian_function(omega_P-energies(ie), sigma) endif ctm_P = CMPLX(re_p, im_p, kind=DP) - if(omega_M2-energies(ie)**2 .ne. 0.0_DP) then - !if(omega_M > 0.0_DP) then - re_p = bose_M *omega_M/(omega_M2-energies(ie)**2) - im_p = bose_M *gaussian_function(omega_M-energies(ie), sigma) - !else - re_p1 = bose_M *omega_M/(omega_M2-energies(ie)**2) - im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-energies(ie), sigma) - !endif + + im_p = bose_M *gaussian_function(energies(ie) + omega_M, sigma) + im_p1 = bose_M *gaussian_function(energies(ie) - omega_M, sigma) + if(energies(ie) + omega_M .ne. 0.0_DP) then + re_p = bose_M/(energies(ie) + omega_M) + else + re_p = 0.0_DP + endif + if(energies(ie) - omega_M .ne. 0.0_DP) then + re_p1 = bose_M/(energies(ie) - omega_M) else - !if(omega_M > 0.0_DP) then - re_p = 0.0_DP - im_p = bose_M *gaussian_function(omega_M-energies(ie), sigma) - !else - re_p1 = 0.0_DP - im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-energies(ie), sigma) - !endif + re_p1 = 0.0_DP endif ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) - ctm(ie) = ctm_P - ctm_M + ctm(ie) = ctm_P + ctm_M ENDDO ELSE DO ie = 1,ne @@ -344,7 +338,7 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La n2=w_q2(3) n3=w_q3(3) ! - bose_P = 1 + n2 + n3 + bose_P = 1.0_DP + n2 + n3 omega_P = w3+w2 omega_P2 = (omega_P)**2 ! @@ -353,31 +347,26 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La omega_M2 = (omega_M)**2 ! if(gaussian) then + im_p = bose_P *gaussian_function(value - omega_P, sigma) if(omega_P2-value**2 .ne. 0.0_DP) then - re_p = bose_P *omega_P/(omega_P2-value**2) - im_p = bose_P *gaussian_function(omega_P-value, sigma) + re_p = bose_P/(value - omega_P) else re_p = 0.0_DP - im_p = bose_P *gaussian_function(omega_P-value, sigma) endif ctm_P = CMPLX(re_p, im_p, kind=DP) - if(omega_M2-value**2 .ne. 0.0_DP) then - !if(omega_M > 0.0_DP) then - re_p = bose_M *omega_M/(omega_M2-value**2) - im_p = bose_M *gaussian_function(omega_M-value, sigma) - !else - re_p1 = bose_M *omega_M/(omega_M2-value**2) - im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-value, sigma) - !endif + + im_p = bose_M *gaussian_function(value + omega_M, sigma) + im_p1 = bose_M *gaussian_function(value - omega_M, sigma) + if(value + omega_M .ne. 0.0_DP) then + re_p = bose_M/(value + omega_M) else - !if(omega_M > 0.0_DP) then - re_p = 0.0_DP - im_p = bose_M *gaussian_function(omega_M-value, sigma) - !else - re_p1 = 0.0_DP - im_p1 = bose_M *gaussian_function(-1.0_DP*omega_M-value, sigma) - !endif + re_p = 0.0_DP endif + if(value - omega_M .ne. 0.0_DP) then + re_p1 = bose_M/(value - omega_M) + else + re_p1 = 0.0_DP + endif ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) else reg = CMPLX(value, sigma, kind=DP)**2 @@ -386,7 +375,7 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La endif ! IF(gaussian) then - ctm = ctm_P - ctm_M + ctm = ctm_P + ctm_M lambda_out=-ctm/8.0_DP* w2m1*w3m1 !lambda_out=-ctm * w2m1*w3m1/4.0_dp ELSE @@ -486,7 +475,7 @@ FUNCTION gaussian_function(x,sigma) REAL(DP) :: gaussian_function REAL(DP), intent(in) :: x, sigma - gaussian_function = exp(-0.5_DP*x**2/sigma**2)/sqrt(2.0_DP*sigma**2/PI) + gaussian_function = exp(-0.5_DP*(x/sigma)**2)/sqrt(2.0_DP/PI)/sigma ! multiplied with pi END FUNCTION diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index f17dd65e..aa3402b4 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -7,6 +7,7 @@ import numpy as np import os, sys import scipy, scipy.optimize +import h5py # Import the Fortran Code import symph @@ -255,11 +256,14 @@ def check_degeneracy(x, tol): def stupid_centering_fc3(tensor3): rprim = tensor3.unitcell_structure.unit_cell.copy() - print(rprim) + irprim = np.linalg.inv(rprim) + rsup = tensor3.supercell_structure.unit_cell.copy() + irsup = np.linalg.inv(rsup) + #print(rprim) positions = tensor3.unitcell_structure.coords.copy() xpos = np.dot(positions, np.linalg.inv(rprim)) natom = len(xpos) - print(xpos) + #print(xpos) symbols = tensor3.unitcell_structure.atoms unique_symbols = np.unique(symbols) unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 @@ -268,38 +272,70 @@ def stupid_centering_fc3(tensor3): for jat in range(len(unique_symbols)): if(symbols[iat] == unique_symbols[jat]): numbers[iat] = unique_numbers[jat] - print(numbers) + #print(numbers) cell = (rprim, xpos, numbers) if(tensor3.n_R == tensor3.n_sup**2): print('Not previously centered. Stupid centering!') for ir in range(tensor3.n_R): - xvec2 = tensor3.x_r_vector2[:,ir] - xvec3 = tensor3.x_r_vector3[:,ir] - xvec2_old = xvec2.copy() - xvec3_old = xvec3.copy() - rvec2 = np.dot(xvec2, cell[0]) - rvec3 = np.dot(xvec3, cell[0]) - for i in range(3): - if(xvec2[i] > float(tensor3.supercell_size[i])/2.0): - xvec2[i] -= tensor3.supercell_size[i] - elif(xvec2[i] <= -1.0*float(tensor3.supercell_size[i])/2.0): - xvec2[i] += tensor3.supercell_size[i] - if(xvec3[i] > float(tensor3.supercell_size[i])/2.0): - xvec3[i] -= tensor3.supercell_size[i] - elif(xvec3[i] <= -1.0*float(tensor3.supercell_size[i])/2.0): - xvec3[i] += tensor3.supercell_size[i] - tensor3.x_r_vector2[:,ir] = xvec2 - tensor3.x_r_vector3[:,ir] = xvec3 - tensor3.r_vector2[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector2[:,ir]) - tensor3.r_vector3[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector3[:,ir]) + rvec2 = tensor3.r_vector2[:,ir].copy() + rvec3 = tensor3.r_vector3[:,ir].copy() + xvec2 = np.dot(rvec2, irsup) + xvec3 = np.dot(rvec3, irsup) + size2 = np.linalg.norm(rvec2) + size3 = np.linalg.norm(rvec3) + size = np.linalg.norm(rvec3 - rvec2) + size2 + size3 + for i in range(-2,3): + for j in range(-2,3): + for k in range(-2,3): + xvec21 = xvec2 + np.array([i,j,k]) + rvec21 = np.dot(xvec21, rsup) + for i1 in range(-2,3): + for j1 in range(-2,3): + for k1 in range(-2,3): + xvec31 = xvec3 + np.array([i1,j1,k1]) + rvec31 = np.dot(xvec31, rsup) + size1 = np.linalg.norm(rvec21) + np.linalg.norm(rvec31) + np.linalg.norm(rvec31 - rvec21) + if(size1 < size): + size = size1 + rvec2 = rvec21.copy() + rvec3 = rvec31.copy() + tensor3.r_vector2[:,ir] = rvec2 + tensor3.r_vector3[:,ir] = rvec3 + tensor3.x_r_vector2[:,ir] = np.dot(tensor3.r_vector2[:,ir], irprim) + tensor3.x_r_vector3[:,ir] = np.dot(tensor3.r_vector3[:,ir], irprim) + + + #for ir in range(tensor3.n_R): + # xvec2 = tensor3.x_r_vector2[:,ir] + # xvec3 = tensor3.x_r_vector3[:,ir] + # xvec2_old = xvec2.copy() + # xvec3_old = xvec3.copy() + # rvec2 = np.dot(xvec2, cell[0]) + # rvec3 = np.dot(xvec3, cell[0]) + # for i in range(3): + # if(xvec2[i] >= float(tensor3.supercell_size[i])/2.0): + # xvec2[i] -= tensor3.supercell_size[i] + # elif(xvec2[i] < -1.0*float(tensor3.supercell_size[i])/2.0): + # xvec2[i] += tensor3.supercell_size[i] + # if(xvec3[i] >= float(tensor3.supercell_size[i])/2.0): + # xvec3[i] -= tensor3.supercell_size[i] + # elif(xvec3[i] < -1.0*float(tensor3.supercell_size[i])/2.0): + # xvec3[i] += tensor3.supercell_size[i] + # tensor3.x_r_vector2[:,ir] = xvec2 + # tensor3.x_r_vector3[:,ir] = xvec3 + # tensor3.r_vector2[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector2[:,ir]) + # tensor3.r_vector3[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector3[:,ir]) else: print('Probably already centered! Nothing to do!') + + + return tensor3 class ThermalConductivity: - def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearing_type = 'adaptive', off_diag = False): + def __init__(self, dyn, tensor3, kpoint_grid = 2, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', off_diag = False): """ @@ -309,14 +345,15 @@ def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearin Necesary: - dyn: SSCHA dynamical matrix object - tensor3: SSCHA 3rd order force constants + dyn : SSCHA dynamical matrix object + tensor3 : SSCHA 3rd order force constants - kpoint_grid: Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and - the calculation of the phonon lifetimes. Default is 10. - smearing_scale: Scale for the smearing constant if adaptive smearing is used. Default value is 2.0 - smearing_type: Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). - off_diag: Boolean parameter for the calculation of the off-diagonal elements of group velocity. + kpoint_grid : Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and + the calculation of the phonon lifetimes. Default is 2. + smearing_scale : Scale for the smearing constant if adaptive smearing is used. Default value is 2.0 + smearing_type : Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). + cp_mode : Flag determining how phonon occupation factors are calculated (quantum/classical), default is quantum + off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. """ @@ -334,6 +371,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearin print('Supercell: ') print(self.supercell) self.smearing_type = smearing_type + self.cp_mode = cp_mode self.off_diag = off_diag self.volume = self.dyn.structure.get_volume() @@ -350,6 +388,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearin self.delta_omega = 0.0 self.freqs = np.zeros((self.nkpt, self.nband)) + self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) @@ -366,6 +405,175 @@ def __init__(self, dyn, tensor3, kpoint_grid = 10, smearing_scale = 1.0, smearin self.got_scattering_rates_isotopes = False ################################################################################################################################## + + def save(self, filename = 'sscha_thermal_conductivity.h5'): + + """ + Routine to save most of the information needed for further postprocessing. + + filename : Title of the file the information is to be stored to + + """ + + hf = h5py.File(filename, 'w') + + ne = None + + if(self.smearing_scale is not None): + hf.create_dataset('smearing_scale', data = np.array([self.smearing_scale])) + hf.create_dataset('kpoint_grid', data = self.kpoint_grid) + hf.create_dataset('unit_cell', data = self.unitcell) + hf.create_dataset('supercell', data = self.supercell) + dt = h5py.special_dtype(vlen=str) + hf.create_dataset('smearing_type', data = self.smearing_type, dtype=dt) + hf.create_dataset('cp_mode', data = self.cp_mode) + hf.create_dataset('off_diag', data = self.off_diag) + hf.create_dataset('reciprocal_lattice', data = self.reciprocal_lattice) + hf.create_dataset('k_points', data = self.k_points) + hf.create_dataset('qpoints', data = self.qpoints) + hf.create_dataset('delta_omega', data = self.delta_omega) + hf.create_dataset('nkpt', data = self.nkpt) + hf.create_dataset('nband', data = self.nband) + hf.create_dataset('nirrkpt', data = self.nirrkpt) + + irrqpts = [hf.create_group('irreducible_kpoint' + str(i + 1)) for i in range(self.nirrkpt)] + for ikpt in range(self.nirrkpt): + irrqpts[ikpt].create_dataset('k_point', data = self.irr_k_points[ikpt]) + irrqpts[ikpt].create_dataset('star', data = self.qstar_list[ikpt]) + irrqpts[ikpt].create_dataset('frequency', data = self.freqs[self.qstar_list[ikpt][0]]) + eigvecs = [] + gvels = [] + sigmas = [] + for istar in range(len(self.qstar[ikpt])): + jkpt = self.qstar_list[ikpt][istar] + eigvecs.append(self.eigvecs[jkpt]) + gvels.append(self.gvels[jkpt]) + sigmas.append(self.sigmas[jkpt]) + eigvecs = np.array(eigvecs) + gvels = np.array(gvels) + sigmas = np.array(sigmas) + irrqpts[ikpt].create_dataset('eigenvectors', data = eigvecs) + irrqpts[ikpt].create_dataset('group_velocities', data = gvels) + irrqpts[ikpt].create_dataset('sigmas', data = sigmas) + keys = [] + for key in self.lifetimes.keys(): + keys.append(key) + if(len(keys) > 0): + for ik in range(len(keys)): + irrqpts[ikpt].create_dataset('lifetimes_' + keys[ik], data = self.lifetimes[keys[ik]][self.qstar_list[ikpt][0]]) + keys = [] + for key in self.freqs_shifts.keys(): + keys.append(key) + if(len(keys) > 0): + for ik in range(len(keys)): + irrqpts[ikpt].create_dataset('freqs_shifts_' + keys[ik], data = self.freqs_shifts[keys[ik]][self.qstar_list[ikpt][0]]) + keys = [] + for key in self.lineshapes.keys(): + keys.append(key) + if(len(keys) > 0): + for ik in range(len(keys)): + if(ne is None): + ne = np.shape(self.lineshapes[keys[ik]])[-1] + else: + if(ne != np.shape(self.lineshapes[keys[ik]])[-1]): + raise RuntimeError('Number of energy/frequency points not same for all temperatures!') + irrqpts[ikpt].create_dataset('lineshapes_' + keys[ik], data = self.lineshapes[keys[ik]][self.qstar_list[ikpt][0]]) + keys = [] + for key in self.cp.keys(): + keys.append(key) + if(len(keys) > 0): + for ik in range(len(keys)): + irrqpts[ikpt].create_dataset('cp_' + keys[ik], data = self.cp[keys[ik]][self.qstar_list[ikpt][0]]) + keys = [] + for key in self.kappa.keys(): + keys.append(key) + if(len(keys) > 0): + for ik in range(len(keys)): + hf.create_dataset('kappa_' + keys[ik], data = self.kappa[keys[ik]]) + + hf.create_dataset('ne', data = ne) + hf.close() + + def load(self, filename): + + """ + Routine to read the information that one might need for postprocessing! + + """ + + hf = h5py.File(filename, 'r') + + try: + self.smearing_scale = np.array(hf.get('smearing_scale')) + except: + pass + self.kpoint_grid = np.array(hf.get('kpoint_grid')) + self.unitcell = np.array(hf.get('unit_cell')) + self.supercell = np.array(hf.get('supercell')) + self.smearing_type = np.array2string(np.array(hf.get('smearing_type')))[2:-1] + self.cp_mode = np.array2string(np.array(hf.get('cp_mode')))[2:-1] + self.off_diag = np.array(hf.get('off_diag')).item() + self.reciprocal_lattice = np.array(hf.get('reciprocal_lattice')) + self.k_points = np.array(hf.get('k_points')) + self.qpoints = np.array(hf.get('qpoints')) + self.delta_omega = np.array(hf.get('delta_omega')).item() + self.nkpt = np.array(hf.get('nkpt')).item() + self.nband = np.array(hf.get('nband')).item() + self.nirrkpt = np.array(hf.get('nirrkpt')).item() + ne = np.array(hf.get('ne')).item() + self.freqs = np.zeros((self.nkpt, self.nband)) + self.gruneisen = np.zeros((self.nkpt, self.nband)) + self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) + if(self.off_diag): + self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) + else: + self.gvels = np.zeros((self.nkpt, self.nband, 3)) + self.sigmas = np.zeros_like(self.freqs) + + self.irr_k_points = [] + self.qstar_list = [] + for i in range(self.nirrkpt): + self.irr_k_points.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('k_point'))) + self.qstar_list.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('star'))) + eigvecs = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('eigenvectors')) + gvels = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('group_velocities')) + sigmas = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('sigmas')) + + for istar in range(len(self.qstar_list[-1])): + jkpt = self.qstar_list[-1][istar] + self.freqs[jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('frequency')) + self.eigvecs[jkpt] = eigvecs[istar] + self.gvels[jkpt] = gvels[istar] + self.sigmas[jkpt] = sigmas[istar] + keys = [] + for key in hf.get('irreducible_kpoint' + str(i + 1)).keys(): + keys.append(key) + for key in keys: + if('cp' in key): + temp = key.split('_')[-1] + if(temp not in self.cp.keys()): + self.cp[temp] = np.zeros((self.nkpt, self.nband)) + self.cp[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) + elif('lifetimes' in key): + temp = key.split('_')[-1] + if(temp not in self.lifetimes.keys()): + self.lifetimes[temp] = np.zeros((self.nkpt, self.nband)) + self.lifetimes[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) + elif('freqs_shifts' in key): + temp = key.split('_')[-1] + if(temp not in self.lifetimes.keys()): + self.freqs_shifts[temp] = np.zeros((self.nkpt, self.nband)) + self.freqs_shifts[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) + elif('lineshapes' in key): + temp = key.split('_')[-1] + if(temp not in self.lineshapes.keys()): + self.lineshapes[temp] = np.zeros((self.nkpt, self.nband, ne)) + self.lineshapes[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) + + for key in hf.keys(): + if('kappa' in key): + temp = key.split('_')[-1] + self.kappa[temp] = np.array(hf.get(key)) def set_kpoints(self): @@ -652,10 +860,13 @@ def setup_smearings(self, smearing_value = 0.00005): for ikpt in range(self.nkpt): for iband in range(self.nband): delta_v = np.linalg.norm(self.gvels[ikpt,iband]) - self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale - min_smear = np.average(np.average(self.sigmas))/10.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) - print(min_smear) - self.sigmas[self.sigmas < min_smear] = min_smear + if(delta_v > 0.0): + self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale + else: + self.sigmas[ikpt][iband] = 0.0 + min_smear = np.average(np.average(self.sigmas))/100.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) + #print(min_smear) + self.sigmas[self.sigmas == 0.0] = min_smear #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 if(self.smearing_type == 'constant'): self.sigmas[:,:] = smearing_value @@ -769,7 +980,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### - def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', cp_mode = 'quantum', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): """ @@ -780,7 +991,6 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = mode : Method to calculate lattice thermal conductivity: SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) - cp_mode : How to handle phonon populations (quantum or classical) gauss_smearing : If true will use the Gaussian function to satisfy energy conservation insted of Lorentzian lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. @@ -826,7 +1036,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, cp_mode = cp_mode, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -837,7 +1047,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, cp_mode = cp_mode, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -1038,15 +1248,20 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort scattering_grids = np.asfortranarray(scattering_grids).T weights = np.asfortranarray(weights) + classical = False + if(self.cp_mode == 'classical'): + classical = True + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, gauss_smearing, energies, len(energies), self.nirrkpt, \ - self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + for ikpt in range(self.nirrkpt): jkpt = self.qstar_list[ikpt][0] - print('Normalization of lineshapes (should be 0.5): ') - print(np.sum(curr_ls[ikpt], axis=1)*energies[0]) + #print('Normalization of lineshapes (should be 0.5): ') + #print(np.sum(curr_ls[ikpt], axis=1)*energies[0]) if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): for iband in range(self.nband): if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): @@ -1095,7 +1310,7 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies): ################################################################################################################################## - def get_heat_capacity(self, temperature, cp_mode = 'quantum'): + def get_heat_capacity(self, temperature): """ Calculate phonon mode heat capacity at temperature. @@ -1106,13 +1321,13 @@ def get_heat_capacity(self, temperature, cp_mode = 'quantum'): cp = np.zeros_like(self.freqs) for ikpt in range(self.nkpt): for iband in range(self.nband): - cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = cp_mode) + cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = self.cp_mode) self.cp[cp_key] = cp ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, write_lifetimes, cp_mode = 'quantum', gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1125,12 +1340,12 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, cp_mode = 'qua print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method, cp_mode = cp_mode) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon mode heat capacities for ' + format(temperature, '.1f') + ' K temperature!') - self.get_heat_capacity(temperature, cp_mode = cp_mode) + self.get_heat_capacity(temperature) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) @@ -1143,7 +1358,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, cp_mode = 'qua ################################################################################################################################## - def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, cp_mode = 'quantum', gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). @@ -1156,11 +1371,11 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, cp_mode = ' if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method, cp_mode = cp_mode) + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: - self.get_heat_capacity(temperature, cp_mode = cp_mode) + self.get_heat_capacity(temperature) scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) # scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): @@ -1258,7 +1473,7 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): #################################################################################################################################### - def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA', cp_mode = 'quantum'): + def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): """ Get phonon lifetimes in the full Brillouin zone at temperature. @@ -1269,8 +1484,7 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering method : Method by which phonon lifetimes are to be calculated. fortran/python : practically means only how many times fortran routine is being called. "fortran" much faster. LA/P : Approximation used for the lifetimes. - LA means lorentzian approximation (gives the value for which Lorentzian function with that value would \ - best approximate phonon lineshape). Default value. + LA means one shot approximation defined in J. Phys.: Condens. Matter 33 363001 . Default value. P means perturbative approximation. The one used by most other codes! """ @@ -1359,7 +1573,7 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering weights = np.asfortranarray(weights) classical = False - if(cp_mode == 'classical'): + if(self.cp_mode == 'classical'): classical = True selfengs = thermal_conductivity.get_lf.calculate_lifetimes(irrqgrid, scattering_grids, weights, scattering_events, \ @@ -1402,10 +1616,14 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering scattering_grids = np.asfortranarray(scattering_grids).T weights = np.asfortranarray(weights) + classical = False + if(self.cp_mode == 'classical'): + classical = True + selfengs = thermal_conductivity.get_lf.calculate_lifetimes_perturbative(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - gauss_smearing, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + gauss_smearing, classical, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): for iqpt in range(len(self.qstar_list[ikpt])): @@ -1740,7 +1958,7 @@ def get_dos(self, de = 0.1): de = de /(np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM/100.0/2.0/np.pi) if(np.all(self.freqs == 0)): - print('All frequencies are zero. Be sure that the harmonic properties are initialized!') + print('All frequencies are zero. Make sure that the harmonic properties are initialized!') else: frequencies = self.freqs.flatten() smearing = self.sigmas.flatten() @@ -1749,7 +1967,8 @@ def get_dos(self, de = 0.1): deltas = np.zeros((nsamples, len(frequencies))) for i in range(nsamples): for j in range(len(frequencies)): - deltas[i,j] = gaussian(frequencies[j], samples[i], smearing[j]) + if(frequencies[j] > 0.0): + deltas[i,j] = gaussian(frequencies[j], samples[i], smearing[j]) dos = np.sum(deltas, axis = 1) dos = dos/float(len(self.freqs)) @@ -2363,3 +2582,46 @@ def compute_k(inputs): return w_q, shift,hwhm ###################################################################################################################################### + + def calculate_mode_gruneisen(self): + + uc_positions = self.dyn.structure.coords.copy() + natom = len(uc_positions) + masses = self.dyn.structure.get_masses_array() + for ikpt in range(self.nirrkpt): + for iband in range(self.nband): + gruneisen = 0.0 + 0.0j + for iuc in range(len(self.fc3.r_vector2[0])): + phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(self.k_points[ikpt], self.fc3.r_vector2[:,iuc]))) + for iat in range(natom): + for jat in range(natom): + #rvec = self.fc3.r_vector2[:,iuc] + uc_positions[jat,:] - uc_positions[iat, :] + #phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(self.k_points[ikpt], rvec))) + mass_factor = 1.0/np.sqrt(masses[iat]*masses[jat]) + for kat in range(natom): + #for i in range(3): + # for j in range(3): + # for k in range(3): + # gruneisen += self.fc3.tensor[iuc,3*iat + i,3*jat + j,3*kat + k]*self.eigvecs[ikpt,iband,3*iat + i].conj()*self.eigvecs[ikpt,iband,3*jat + j]*(self.fc3.r_vector3[k,iuc] + uc_positions[kat,k])\ + # *phase_factor*mass_factor + gruneisen += np.einsum('ijk, i, j, k', self.fc3.tensor[iuc,3*iat:3*(iat + 1),3*jat:3*(jat + 1),3*kat:3*(kat + 1)], self.eigvecs[ikpt,iband,3*iat:3*(iat+1)].conj(), + self.eigvecs[ikpt,iband,3*jat:3*(jat+1)], self.fc3.r_vector3[:,iuc] + uc_positions[kat])*phase_factor*mass_factor + if(self.freqs[self.qstar_list[ikpt][0], iband] > 0.0): + #print(gruneisen.real, gruneisen.imag) + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + self.gruneisen[jqpt][iband] = -1.0*gruneisen.real/self.freqs[jqpt, iband]**2/6.0/BOHR_TO_ANGSTROM + else: + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + self.gruneisen[jqpt][iband] = 0.0 + + with open('Gruneisen_parameter', 'w+') as outfile: + outfile.write('# ' + format('Frequencies (THz)', STR_FMT)) + outfile.write(' ' + format('Gruneisen_parameter', STR_FMT)) + outfile.write('\n') + for ikpt in range(self.nkpt): + for iband in range(self.nband): + outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self.gruneisen[ikpt][iband], '.12e')) + outfile.write('\n') From 4439f07498cc9f18a8a451c01c63624d041ebd72 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 May 2022 09:35:58 +0200 Subject: [PATCH 016/204] Added function "get_diag_dynamic_correction_along_path_multiprocessing" --- cellconstructor/Spectral.py | 684 ++++++++++++++++++++++++++++++++++++ 1 file changed, 684 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5f8946c3..04536422 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1833,7 +1833,691 @@ def findne(val,e0,de): f.write("\n") # +def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, + k_grid, + e1, de, e0, + sm1, sm0, + sm1_id=None, sm0_id=None, + nsm=1, + q_path=[0.0,0.0,0.0], + q_path_file=None, + print_path = True, + T=0.0, + filename_sp = 'spectral_func', + filename_z = None, + filename_freq_dyn = 'freq_dynamic', + filename_shift_lw = 'v2_freq_shift_hwhm', + self_consist = False, + iterative=False, + numiter=200, + d3_scale_factor=None, + tensor2 = None): + + + """ + Get the spectral function for a list of energies, and several q along a given path, + in the diagonal approximation (off-diagonal terms of the self-energies are discarded). + The calculations are performed for several values of smearings to calculate the self-energy + and the Green function. The resuls is printed in the file + filename_sp_[id_smear]_[smear].dat (path length in 2pi/Angstrom, energies (cm-1), + spectral function (1/cm-1), mode components of the spectral function (1/cm-1) ). + The Z function [PRB 97 214101 (A20)] is also printed in filename_z_[id_smear]_[smear].dat. + The frequency shift (with respect to the SSCHA frequency) and linewidth are computed in three ways + (one optional). 1. One shot, evaluating the Z function in the SSCHA frequency value.2. Perturbative, + evaluating the perturbative correction. 3. (optional) solving the self-consistent relation (details + in [PRB 97 214101 (A21)]). The corresponding Lorenzian spectral functions are then printed. + + Parameters + ---------- + + dyn : Phonons() + The harmonic / SSCHA dynamical matrix + tensor3 : Tensor3() + The third order force constant matrix + k_grid : list(len = 3) + The integration grid on the Brillouin zone + e1, de ,e0: float + The list of energies considered (cm-1), from e0 to e1, with interval de + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy + + Optional + -------- + + nsm : integer + Number of smearings to consider + (default = 1) + T : float + The temperature + (default: 0 K) + sm0_id, sm1_id : float + Minimum and maximum value of the smearing (cm-1) for the term of the Green function + proportional to the identity. If not present, it is sm0_id = sm1_id = 2.0 * de + (default: None) + q_path : list of triplets + Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, + where the caculation is performed + (defualt: [0.0,0.0,0.0]) + q_path_file : string + Name of the file where the q_path can be read. + Format: column of triples, q points in 2pi/Angstrom + If the name of the file is present, it has the + priority over the q_path value + (default: None) + print_path : logical + If True (and the path is composed of more then one q-point), + a file 'path_len.dat' is printed. + Format: column of 4 values, coordinates of + the q-point and path length (in 2pi/Angstrom) . + (default: True) + filename_sp : string + filename_sp_[smear].dat + is the file where the spectral function is written. + Format: length of the path (in 2pi/Alat), + energy (cm-1),spectral function (1/cm-1), + single mode contributions to spectral function (1/cm-1) + (default: "spectral_func") + filename_z : string + if present, the file + filename_z_[smear].dat + with the z function is written + Format: length of the path (in 2pi/Alat), + energy (cm-1), z function (cm-1), + (default: None) + filename_shift_lw : string + filename_shift_lw_[method]_[smear].dat + is the file where + len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) + are printed. [method] are "one shot", "perturb" and "self-consist" + (the last one optional) + (default: "v2_freq_shift_hwhm") + filename_freq_dyn : string + filename_freq_dyn_[method]_[smear].dat + is the file where + len (2pi/Angstrom), freq (cm-1) (sorted in ascending order), corresponding HWHM (cm-1) + are printed. [method] are "one shot", "perturb" and "self-consist" + (the last one optional) + (default: "freq_dynamic") + self_consist : Logical + If True, the dynamical frequency is found solving the self-consistent + relation [PRB 97 214101 (A21)] + (default: False) + iterative : Logical + If True, the self-consistent relation is found iteratively + (default: False) + numiter : integer + Number of maximum steps to find the self-consistency iteratively + (default : 200) + d3_scale_factor : float + If present, the 3rd order FC is multiplied by this factor + (e.g. it can be used to make tests about the perturbative limit) + (default: None) + tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) + If present, this 2nd order FC overwrites the one + obtained from dyn. + (default: None) + + """ + + + + print(" ") + print(" ===========================================" ) + print(" Bubble diagonal dynamic correction " ) + print(" ===========================================" ) + print(" ") + print(" T= {:>5.1f} K".format(T)) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" ") + print(" Smearing values: ") + for sm in np.linspace(sm0,sm1,nsm): + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") + print(" ===========================================" ) + print(" " ) + + + if sm1_id != None and sm0_id != None: + for sm in np.linspace(sm0_id,sm1_id,nsm): + print(" sm_id= {:>6.2f} cm-1".format(sm)) + else: + sm1_id=de*2.0 + sm0_id=de*2.0 + + if ( tensor2 == None ): + + # Prepare the tensor2 + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + structure = tensor2.unitcell_structure + + + + # Scale the FC3 =========================================================================== + if d3_scale_factor != None : + print(" ") + print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) + print(" ") + tensor3.tensor=tensor3.tensor*d3_scale_factor + # ================================== q-PATH =============================================== + if q_path_file == None: + q_path=np.array(q_path) + else: + print(" ") + print(" q_path read from "+q_path_file) + print(" ") + q_path=np.loadtxt(q_path_file) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + # Get the length of the q path + x_length = np.zeros(len(q_path)) + q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) + x_length[1:] = q_tot + x_length=np.cumsum(x_length) + x_length_exp=np.expand_dims(x_length,axis=0) + # print the path q-points and length + if print_path and (q_path.shape[0] > 1) : + fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] + result=np.hstack((q_path,x_length_exp.T)) + np.savetxt('path_len.dat',result,fmt=fmt_txt) + print(" ") + print(" Path printed in path_len.dat ") + print(" ") + # ======================= Energy & Smearing ========================================== + # + # energy in input is in cm-1 + # smearing in input is in cm-1 + # converto to Ry + + # list of energies + energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM + ne=energies.shape[0] + # list of smearing + if nsm == 1 : + sm1=sm0 + sm1_id=sm0_id + smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM + smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM + # + # ========================================================================================== + # + + + # + print(" ") + #print(" Spectral function, in diagonal approximation, printed in "+filename_sp+"_[smear_id]_[smear].dat") + print(" Spectral function, in diagonal approximation, printed in "+filename_sp+"_[smear].dat") + print(" ") + if filename_z != None: + print(" ") + print(" Z function [PRB 97 214101 (A21)], printed in "+filename_z+"_[smear].dat") + print(" ") + + print(" ========================================= ") + print(" Frequncies shifts and widths calculations ") + print(" ========================================= ") + print(" ") + print(" Frequencies shifts and linewidths computed with perturbative approximation and one-shot calculation in: ") + print(" ") + #print(" "+filename_shift_lw +"_perturb_[smear_id]_[smear].dat") + #print(" "+filename_shift_lw +"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_shift_lw +"_perturb_[smear].dat") + print(" "+filename_shift_lw +"_one_shot_[smear].dat") + print(" ") + print(" ") + print(" Dynamical frequencies sorted, with HWHM: ") + print(" ") + #print(" "+filename_freq_dyn +"_perturb_[smear_id]_[smear].dat") + #print(" "+filename_freq_dyn +"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_freq_dyn +"_perturb_[smear].dat") + print(" "+filename_freq_dyn +"_one_shot_[smear].dat") + print(" ") + print(" ") + print(" Relative spectral functions in Lorentzian approximation: ") + print(" ") + #print(" "+filename_sp+"_lorentz_perturb_[smear_id]_[smear].dat") + #print(" "+filename_sp+"_one_shot_[smear_id]_[smear].dat") + print(" "+filename_sp+"_lorentz_perturb_[smear].dat") + print(" "+filename_sp+"_one_shot_[smear].dat") + print(" ") + if self_consist: + print(" ************************************************ ") + print(" Self-consistent search for dynamical frequencies ") + print(" ************************************************ ") + print(" ") + print(" Results printed in: ") + print(" ") + #print(" "+filename_shift_lw +"_[smear_id]_[smear].dat") + print(" "+filename_shift_lw +"_self-consist_[smear].dat") + print(" ") + print(" ") + #print(" "+filename_freq_dyn +"_[smear_id]_[smear].dat") + print(" "+filename_freq_dyn +"_self-consist_[smear].dat") + print(" ") + print(" ") + #print(" "+filename_sp+"_lorentz_[smear_id]_[smear].dat") + print(" "+filename_sp+"_lorentz_self-consist_[smear].dat") + print(" ") + print(" ") + # convert from Ry to cm-1 + smear_cm = smear * CC.Units.RY_TO_CM + smear_id_cm = smear_id * CC.Units.RY_TO_CM + energies_cm = energies * CC.Units.RY_TO_CM + + n_mod=3*dyn.structure.N_atoms + # + spectralf = np.zeros( (ne,n_mod,nsm), dtype=np.float64 ) + z = np.zeros( (ne,nsm,n_mod) , dtype=np.complex128 ) + z_pert = np.zeros( (ne,nsm,n_mod), dtype = np.complex128 ) + wq = np.zeros( n_mod, dtype = np.float64 ) + # + iq_list = [] + q_list = [] + for iq, q in enumerate(q_path): + iq_list.append(iq) #yes I know this is stupid, is just range(len(q_path)) + q_list.append(q) + parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), + itertools.repeat(k_grid),itertools.repeat(smear_id),itertools.repeat(smear_id_cm), + itertools.repeat(smear), itertools.repeat(smear_cm), itertools.repeat(energies), + itertools.repeat(T),itertools.repeat(nsm),itertools.repeat(filename_sp), + itertools.repeat(n_mod),itertools.repeat(energies_cm), + itertools.repeat(x_length),itertools.repeat(e0),itertools.repeat(de), + itertools.repeat(ne),itertools.repeat(filename_z),itertools.repeat(self_consist), + itertools.repeat(q_path),itertools.repeat(iterative),itertools.repeat(numiter), + itertools.repeat(filename_shift_lw),itertools.repeat(filename_freq_dyn)) + + freeze_support() #for windows users + plwork = Pool() + plwork.starmap(multiprocessing_work_diag_dynamic_correction_along_path,parameters) + plwork.close() #remember to close all your pools or they keep using memory/space. + plwork.join() + +def multiprocessing_work_diag_dynamic_correction_along_path(iq,q,tensor2,tensor3,k_grid, + smear_id, smear_id_cm, smear, smear_cm, energies, + T,nsm,filename_sp,n_mod,energies_cm, + x_length,e0,de,ne,filename_z,self_consist, + q_path,iterative,numiter,filename_shift_lw, + filename_freq_dyn): + def Lorenz(x,x0,G): + return G/((x-x0)**2+G**2)/np.pi/2.0 + def findne(val,e0,de): + #return int( round( ((val-e0)/de)+1 ) ) + return int(round( (val-e0)/de ) ) + + print("Diegom_test iq=",iq) + spectralf, z , z_pert, wq = get_diag_dynamic_bubble(tensor2, tensor3, + k_grid, np.array(q), + smear_id, smear, energies, + T, verbose=False ) + # + z *= CC.Units.RY_TO_CM + z_pert *= CC.Units.RY_TO_CM + wq *= CC.Units.RY_TO_CM + # convert from 1/Ry to 1/cm-1 + spectralf /= CC.Units.RY_TO_CM + for ism in range(nsm): + # + # pre-name for writing data + # + #name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip()# + name="{:6.2f}".format(smear_cm[ism]).strip() + # + # write spectral and z function + # + # ======= + # spectral func + # ======= + filename_new=filename_sp+'_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" + + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ---------------------------------------------------------------------------------------------------------\n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1)\n") + f.write("# ---------------------------------------------------------------------------------------------------------\n") + for ie, ene in enumerate(energies_cm): + out=spectralf[ie,:,ism] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + out=spectralf[ie,:,ism] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + # ======= + # z func + # ======= + if filename_z != None: + filename_new=filename_z+'_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod)+"\n" + + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ---------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), energy (cm-1), z function (cm-1) \n") + f.write("# ---------------------------------------------------- \n") + for ie, ene in enumerate(energies_cm): + out=z[ie,ism,:] + f.write(fmt.format(x_length[iq],ene,*out)) + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + out=z[ie,ism,:] + f.write(fmt.format(x_length[iq],ene,*out)) + + # ====================================== + # compute frequency shift and linewidth + # ====================================== + + if self_consist: + res=np.zeros((n_mod,2),dtype=np.float64) # self-consist shifted freq and linewidth + res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth + res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth + + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q_path[iq]) + for ifreq in range(n_mod): + done=False + if iterative : + # + freqold=wq[ifreq] + freqoldold=freqold + for i in range(numiter): + x=findne(freqold,e0,de) + if i==0: xtriv=x + freqshifted=np.real(z[x-1,ism,ifreq]) # Re(z) is the shifted freq + if abs(freqshifted-freqold)< 2*de: + done=True + break + else: + freqoldold=freqold + freqold=freqshifted + # + else: + xtriv=findne(wq[ifreq],e0,de) + osval=np.real(z[xtriv-1,ism,ifreq]) + diff=np.infty + for x in range(ne): + value=np.real(z[x,ism,ifreq])-energies_cm[x] + if( abs(value ) < 2*de) : + if ( 1.0 < abs(energies_cm[x]) or ( is_q_gamma and ifreq < 3 ) ): + done=True + if ( abs( energies_cm[x]-osval ) < diff ): + diff=abs( energies_cm[x]-osval ) + freqshifted=energies_cm[x] + + + # + if done: + # + res[ifreq,0]=freqshifted + x=findne(freqshifted,e0,de) + res[ifreq,1]=-np.imag(z[x-1,ism,ifreq]) + # + else: + # + print(" Self-consistency for the {:5d}-th mode of the {:5d}-th q-point not reached. " + "One-shot approx. value used".format(ifreq+1,iq+1)) + res[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) + res[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + # + res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) + res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + # + res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) + res_pert[ifreq,1]=-np.imag(z_pert[xtriv-1,ism,ifreq]) + else: + res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth + res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth + + for ifreq in range(n_mod): + xtriv=findne(wq[ifreq],e0,de) + # + res_os[ifreq,0]=np.real(z[xtriv-1,ism,ifreq]) + res_os[ifreq,1]=-np.imag(z[xtriv-1,ism,ifreq]) + # + res_pert[ifreq,0]=np.real(z_pert[xtriv-1,ism,ifreq]) + res_pert[ifreq,1]=-np.imag(z_pert[xtriv-1,ism,ifreq]) + + + + + # ======================= + # v2_freq, shift, hwhm + # ======================= + if self_consist: + filename_new=filename_shift_lw+'_self-consist_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") + out=np.concatenate((wq[:],res[:,0]-wq[:], res[:,1])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq[:],res[:,0]-wq[:], res[:,1])) + f.write(fmt.format(x_length[iq],*out)) + + filename_new=filename_shift_lw+'_one_shot_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") + out=np.concatenate((wq[:],res_os[:,0]-wq[:], res_os[:,1])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq[:],res_os[:,0]-wq[:], res_os[:,1])) + f.write(fmt.format(x_length[iq],*out)) + # + filename_new=filename_shift_lw+'_perturb_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") + out=np.concatenate((wq[:],res_pert[:,0]-wq[:], res_pert[:,1])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq[:],res_pert[:,0]-wq[:], res_pert[:,1])) + f.write(fmt.format(x_length[iq],*out)) + # ================================================ + # freq sorted, hwhm && Lorenztian spectral func + # ================================================ + + if self_consist: + + wq_shifted=res[:,0] + hwhm=res[:,1] + + sortidx=np.argsort(wq_shifted,axis=0) + + wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) + hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) + #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + # + # freq, freq + # + filename_new=filename_freq_dyn+'_self-consist_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ------------------------------------------------------------ \n") + f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") + f.write("# ------------------------------------------------------------ \n") + #out=np.concatenate((wq_shifted_sorted, + #wq_shifted_sorted_plus, + #wq_shifted_sorted_minus)) + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + # + # Lorenztian spectral func + # + filename_new=filename_sp+'_lorentz_self-consist_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ---------------------------------------------------------------------------------------------------------\n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1)\n") + f.write("# ---------------------------------------------------------------------------------------------------------\n") + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + else: + with open(filename_new,'a') as f: + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + # + wq_shifted=res_os[:,0] + hwhm=res_os[:,1] + + sortidx=np.argsort(wq_shifted,axis=0) + + wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) + hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) + #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + # + # freq, freq +/- hwhm + # + filename_new=filename_freq_dyn+'_one_shot_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ------------------------------------------------------------ \n") + f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") + f.write("# ------------------------------------------------------------ \n") + #out=np.concatenate((wq_shifted_sorted, + #wq_shifted_sorted_plus, + # wq_shifted_sorted_minus)) + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + # + # Lorentzian spectral func + # + filename_new=filename_sp+'_lorentz_one_shot_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# --------------------------------------------------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") + f.write("# --------------------------------------------------------------------------------------------------------- \n") + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + else: + with open(filename_new,'a') as f: + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + + # + wq_shifted=res_pert[:,0] + hwhm=res_pert[:,1] + + sortidx=np.argsort(wq_shifted,axis=0) + wq_shifted_sorted=np.take_along_axis(wq_shifted, sortidx, 0) + hwhm_sorted=np.take_along_axis(hwhm, sortidx, 0) + #wq_shifted_sorted_plus= wq_shifted_sorted+hwhm_sorted + #wq_shifted_sorted_minus= wq_shifted_sorted-hwhm_sorted + # + # freq, freq +/- hwhm + # + filename_new=filename_freq_dyn+'_perturb_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ------------------------------------------------------------ \n") + f.write("# len (2pi/Angstrom), SSCHA+shift (sorted) (cm-1), HWHM (cm-1) \n") + f.write("# ------------------------------------------------------------ \n") + #out=np.concatenate((wq_shifted_sorted, + #wq_shifted_sorted_plus, + #wq_shifted_sorted_minus)) + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq_shifted_sorted, + hwhm_sorted)) + f.write(fmt.format(x_length[iq],*out)) + # + # Lorenztian spectral func + # + filename_new=filename_sp+'_lorentz_perturb_'+name+'.dat' + fmt="{:>10.6f}\t"+"\t{:>11.3f}"+"\t{:>11.7f}"*(n_mod+1)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# --------------------------------------------------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1), spectral function mode components (1/cm-1) \n") + f.write("# --------------------------------------------------------------------------------------------------------- \n") + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + else: + with open(filename_new,'a') as f: + Lor_spectralf=np.zeros((ne,n_mod),dtype=np.float64) + for ifreq in range(n_mod): + Lor_spectralf[:,ifreq]=Lorenz(energies_cm, + wq_shifted_sorted[ifreq], + hwhm_sorted[ifreq]+smear_id_cm[ism]) + for ie, ene in enumerate(energies_cm): + out=Lor_spectralf[ie,:] + f.write(fmt.format(x_length[iq],ene,np.sum(out),*out)) + f.write("\n") + # + return 0 # ===== PERTURBATIVE CORRECTION TO SSCHA FREQUENCY (SHIFT and LINEWIDTH) ===================== From fa6efeee7461e6c73ff67ca4f4a38335ca0659f1 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 18 May 2022 15:02:15 +0200 Subject: [PATCH 017/204] get_static_correction_along_path_multiprocessing gets the processes parameter. --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 04536422..5f7b58cf 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -423,7 +423,7 @@ def get_static_correction_along_path_multiprocessing(dyn, print_dyn = False, name_dyn = "sscha_plus_odd_dyn", d3_scale_factor = None, - tensor2 = None): + tensor2 = None, processes = None): """ Get the dyn + static bubble correction along a given path and prints the SSCHA and the corrected frequencies in the file filename_st (path length in 2pi/Angstrom, SSCHA frequencies (cm-1), @@ -574,7 +574,7 @@ def get_static_correction_along_path_multiprocessing(dyn, freeze_support() #for windows users # with Pool() as plwork: # test 6 cores with Pool(6)************ # v2_wq[:,:],frequencies[:,:] = plwork.starmap(multiprocessing_work1,parameters) - plwork = Pool() + plwork = Pool(processes) v2_wq, frequencies = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) plwork.close() #remember to close all your pools or they keep using memory/space. plwork.join() From 6ae4c38c4cbe8bb57aa25d698de8734d4fe85b0d Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 18 May 2022 15:08:35 +0200 Subject: [PATCH 018/204] get_diag_dynamic_correction_along_path_multiprocessing gets the processes parameter. --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5f7b58cf..d32910b0 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1851,7 +1851,7 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, iterative=False, numiter=200, d3_scale_factor=None, - tensor2 = None): + tensor2 = None, processes = None): """ @@ -2127,7 +2127,7 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, itertools.repeat(filename_shift_lw),itertools.repeat(filename_freq_dyn)) freeze_support() #for windows users - plwork = Pool() + plwork = Pool(processes) plwork.starmap(multiprocessing_work_diag_dynamic_correction_along_path,parameters) plwork.close() #remember to close all your pools or they keep using memory/space. plwork.join() From fefd8a5f0c6f6bef0db8f825d3b91fb6815e7fa4 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 19 May 2022 08:14:05 +0200 Subject: [PATCH 019/204] Added function "get_full_dynamic_correction_along_path_multiprocessing" and defined processes flag. --- cellconstructor/Spectral.py | 288 +++++++++++++++++++++++++++++++++++- 1 file changed, 281 insertions(+), 7 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index d32910b0..f4c62be0 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -286,7 +286,7 @@ def get_static_correction_along_path(dyn, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom @@ -483,7 +483,10 @@ def get_static_correction_along_path_multiprocessing(dyn, If present, this 2nd order FC overwrites the one obtained from dyn. (default: None) - + processes : integer + Number of maximum processes (cpu) to be used during the calculation. + If 'None' then the number returned by os.cpu_count() is used. + (default: None) """ print(" ") @@ -853,7 +856,7 @@ def get_full_dynamic_correction_along_path(dyn, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom @@ -1014,6 +1017,273 @@ def get_full_dynamic_correction_along_path(dyn, +def get_full_dynamic_correction_along_path_multiprocessing(dyn, + tensor3, + k_grid, + e1, de, e0, + sm1, sm0, + sm1_id, sm0_id, + nsm=1, + T=0, + q_path=[0.0,0.0,0.0], + q_path_file=None, + print_path = True, + static_limit = False, + notransl = True, + diag_approx = False, + filename_sp='full_spectral_func', + d3_scale_factor=None, + tensor2 = None, processes = None): + + """ + Get the spectral function for a list of energies, and several q along a given path. + The calculations are performed for several values of smearings to calculate the self-energy + and the Green function. The resuls is printed in the file + filename_sp_[id_smear]_[smear].dat (path length in 2pi/Angstrom, energies (cm-1), + spectral function (1/cm-1)). + + Parameters + ---------- + + dyn : Phonons() + The harmonic / SSCHA dynamical matrix + tensor3 : Tensor3() + The third order force constant matrix + k_grid : list(len = 3) + The integration grid on the Brillouin zone + e1, de ,e0: float + The list of energies considered (cm-1), from e0 to e1, with interval de + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy + sm0_id, sm1_id : float + Minimum and maximum value of the smearing (cm-1) for the term of the Green function + proportional to the identity + + Optional + -------- + + nsm : integer + Number of smearings to consider + (default = 1) + T : float + The temperature + (default: 0 K) + q_path : list of triplets + Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, + where the caculation is performed + (default: [0.0,0.0,0.0]) + q_path_file : string + Name of the file where the q_path can be read. + Format: column of triples, q points in 2pi/Angstrom + If the name of the file is present, it has the + priority over the q_path value + (default: None) + print_path : logical + If True (and the path is composed of more then one q-point), + a file 'path_len.dat' is printed. + Format: column of 4 values, coordinates of + the q-point and path length (in 2pi/Angstrom) . + (default: True) + static limit : logical + If True the self-energy is evaluated at E=0. + The spectral function is given by delta peaks in correspondence + of the frequencies of the sscha + static bubble correction + (default : False) + notransl : logical + If True, the contribution to the spectral function given by the acoustic + phonons in Gamma is discarded. + (defaul = True) + diag approx : logical + If True, the off-diagonal terms of the slef-energy are discarded + (the same result can be obtained in a cheaper way by using the + corresponding function) + (default : False) + filename_sp : string + filename_sp_[id_smear]_[smear].dat + is the file where the result is written. + Format: length of the path (in 2pi/Alat), + energy (cm-1),spectral function (1/cm-1) + (default: "full_spectral_func") + d3_scale_factor : float + If present, the 3rd order FC is multiplied by this factor + (e.g. it can be used to make tests about the perturbative limit) + (default: None) + tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) + If present, this 2nd order FC overwrites the one + obtained from dyn. + (default: None) + processes : integer + Number of maximum processes (cpu) to be used during the calculation. + If 'None' then the number returned by os.cpu_count() is used. + (default: None) + """ + + print(" ") + print(" ===========================================" ) + print(" Bubble full dynamic correction " ) + print(" ===========================================" ) + print(" ") + print(" T= {:>5.1f} K".format(T)) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + if static_limit : + print(" ") + print(" - The static limit is considered - ") + print(" ") + if diag_approx : + print(" ") + print(" - The off-diagonal terms of the self-energy are discarded - ") + print(" ") + + + if ( tensor2 == None ): + + # Prepare the tensor2 + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + + # Scale the FC3 =========================================================================== + if d3_scale_factor != None : + print(" ") + print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) + print(" ") + tensor3.tensor=tensor3.tensor*d3_scale_factor + # ================================== q-PATH =============================================== + if q_path_file == None: + q_path=np.array(q_path) + else: + print(" ") + print(" q_path read from "+q_path_file) + print(" ") + q_path=np.loadtxt(q_path_file) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + # Get the length of the q path + x_length = np.zeros(len(q_path)) + q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) + x_length[1:] = q_tot + x_length=np.cumsum(x_length) + x_length_exp=np.expand_dims(x_length,axis=0) + # print the path q-points and length + if print_path and (q_path.shape[0] > 1) : + fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] + result=np.hstack((q_path,x_length_exp.T)) + np.savetxt('path_len.dat',result,fmt=fmt_txt) + print(" ") + print(" Path printed in path_len.dat ") + print(" ") + # ========================================================================================== + + # ======================= Energy & Smearing ========================================== + # energy in input is in cm-1 + # smearing in input is in cm-1 + # converto to Ry + + # list of energies + energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM + ne=energies.shape[0] + # list of smearing + if nsm == 1 : + sm1=sm0 + sm1_id=sm0_id + smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM + smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM + # ========================================================================================== + # + # + spectralf = np.zeros( (ne, nsm), dtype = np.float64 ) + # + smear_cm = smear * CC.Units.RY_TO_CM + smear_id_cm = smear_id * CC.Units.RY_TO_CM + energies_cm = energies * CC.Units.RY_TO_CM + iq_list = [] + q_list = [] + for iq, q in enumerate(q_path): + iq_list.append(iq) #yes I know this is stupid, is just range(len(q_path)) + q_list.append(q) + # spectralf[:, :] = get_full_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), + # smear_id, smear, energies, T, + # static_limit, notransl , + # diag_approx, verbose=False ) + # + # # convert from 1/Ry to 1/cm-1 + # spectralf /= CC.Units.RY_TO_CM + # + # + # # ================================================================================== + # + # # print the result + # for ism in range(nsm): + # # + # name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + # # + # filename_new=filename_sp+'_'+name+'.dat' + # if iq == 0: + # with open(filename_new,'w') as f: + # f.write(" # ------------------------------------------------------------- \n") + # f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") + # f.write(" # ------------------------------------------------------------- \n") + # for ie, ene in enumerate(energies_cm): + # f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + # f.write("\n") + # else: + # with open(filename_new,'a') as f: + # for ie, ene in enumerate(energies_cm): + # f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + # f.write("\n") + freeze_support() #for windows users + parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), + itertools.repeat(k_grid),itertools.repeat(smear_id), itertools.repeat(smear), + itertools.repeat(energies), itertools.repeat(energies_cm), itertools.repeat(T), + itertools.repeat(static_limit), itertools.repeat(notransl), + itertools.repeat(diag_approx),itertools.repeat(nsm), itertools.repeat(smear_id_cm), + itertools.repeat(smear_cm),itertools.repeat(filename_sp), itertools.repeat(x_length)) + plwork = Pool(processes) + plwork.starmap(work_full_dynamic_correction_along_path_multiprocessing,parameters) + plwork.close() #remember to close all your pools or they keep using memory/space. + plwork.join() + + + + print(" ") + print(" Results printed in "+filename_sp+'_[id_smear]_[smear].dat') + print(" ") +def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3,k_grid,smear_id, smear, + energies, energies_cm, T,static_limit, notransl , + diag_approx,nsm,smear_id_cm,smear_cm,filename_sp , + x_length): + print("iq=",iq) + spectralf[:, :] = get_full_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), + smear_id, smear, energies, T, + static_limit, notransl , + diag_approx, verbose=False ) + + # convert from 1/Ry to 1/cm-1 + spectralf /= CC.Units.RY_TO_CM + + + # ================================================================================== + + # print the result + for ism in range(nsm): + # + name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + # + filename_new=filename_sp+'_'+name+'.dat' + if iq == 0: + with open(filename_new,'w') as f: + f.write(" # ------------------------------------------------------------- \n") + f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") + f.write(" # ------------------------------------------------------------- \n") + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + return 0 + @@ -1232,7 +1502,7 @@ def get_diag_dynamic_correction_along_path(dyn, tensor3, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom @@ -1897,7 +2167,7 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom @@ -1956,6 +2226,10 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, If present, this 2nd order FC overwrites the one obtained from dyn. (default: None) + processes : integer + Number of maximum processes (cpu) to be used during the calculation. + If 'None' then the number returned by os.cpu_count() is used. + (default: None) """ @@ -2144,7 +2418,7 @@ def findne(val,e0,de): #return int( round( ((val-e0)/de)+1 ) ) return int(round( (val-e0)/de ) ) - print("Diegom_test iq=",iq) + print("iq=",iq) spectralf, z , z_pert, wq = get_diag_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), smear_id, smear, energies, @@ -2690,7 +2964,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom From c9ff020b0d1139712daa937ab9198df469b6a21c Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 23 May 2022 12:38:36 +0200 Subject: [PATCH 020/204] Fix impropper call --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index f4c62be0..294377e2 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -599,7 +599,8 @@ def get_static_correction_along_path_multiprocessing(dyn, np.savetxt(filename_st,result,fmt=fmt_txt,header=head) # ================================================================================== -def multiprocessing_work_static_correction_along_path(iq,q,tensor2,tensor3,k_grid,T,mm_mat,name_dyn,frequencies,v2_wq,print_dyn): +def multiprocessing_work_static_correction_along_path(iq,q,tensor2,tensor3,k_grid,T, + mm_mat,name_dyn,frequencies,v2_wq,print_dyn,lengthT): print("iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, k_grid=k_grid, q=np.array(q), From 49899944b70a6022c9d000777504a98ed2f11ec3 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 30 May 2022 12:28:38 +0200 Subject: [PATCH 021/204] Result of "get_static_correction_along_path_multiprocessing" --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 294377e2..ebb65f22 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -578,7 +578,8 @@ def get_static_correction_along_path_multiprocessing(dyn, # with Pool() as plwork: # test 6 cores with Pool(6)************ # v2_wq[:,:],frequencies[:,:] = plwork.starmap(multiprocessing_work1,parameters) plwork = Pool(processes) - v2_wq, frequencies = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) + #v2_wq, frequencies = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) + result = plwork.starmap(multiprocessing_work_static_correction_along_path,parameters) plwork.close() #remember to close all your pools or they keep using memory/space. plwork.join() # ============================================================================ From b07db6554fba029d8641c7fcf52ddde40be35b83 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 21 Jun 2022 15:40:06 +0200 Subject: [PATCH 022/204] New centering and Kramer-Kronig --- FModules/get_lf.f90 | 99 +++- FModules/third_order_cond.f90 | 5 +- cellconstructor/ThermalConductivity.py | 665 +++++++++++++++++++++++-- setup.py | 2 + 4 files changed, 709 insertions(+), 62 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 9dd39234..cb446a97 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -4,7 +4,7 @@ module get_lf subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & - energies, ne, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, lineshapes) + classical, energies, ne, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, lineshapes) use omp_lib use third_order_cond @@ -27,7 +27,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ real(kind=DP), intent(in) :: masses(nat), energies(ne) real(kind=DP), intent(in) :: smear(3*nat, nqpt), smear_id(3*nat, nqpt) real(kind=DP), intent(in) :: T - logical, intent(in) :: gaussian + logical, intent(in) :: gaussian, classical real(kind=DP), dimension(nirrqpt, 3*nat, ne), intent(out) :: lineshapes integer :: iqpt, i, jqpt, tot_qpt, prev_events, nthreads @@ -59,8 +59,8 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, lineshape) & !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & - !$OMP nfc3, ne, fc3, r3_2, r3_3, smear, T, energies, parallelize, smear_id, lineshapes, & - !$OMP irrqgrid, qgrid, weights, gaussian) + !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, lineshapes, & + !$OMP irrqgrid, qgrid, weights, gaussian, classical) do iqpt = 1, nirrqpt allocate(lineshape(ne, 3*nat), self_energy(ne, 3*nat)) ! print*, iqpt @@ -92,13 +92,17 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ enddo ! print*, 'Got grids' call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & - nfc3, ne, curr_grid, curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, .not. parallelize, gaussian, self_energy) + nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear, T, & + energies, .not. parallelize, gaussian, classical, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) deallocate(curr_w) self_energy = self_energy/dble(tot_qpt) + if(gaussian) then + call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies) + endif + call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) do i = 1, 3*nat @@ -123,7 +127,7 @@ end subroutine calculate_lineshapes subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, & - nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) + classical, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) use omp_lib implicit none @@ -144,7 +148,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat, nqpt) real(kind=DP), intent(in) :: T - logical, intent(in) :: gaussian + logical, intent(in) :: gaussian, classical complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies integer :: iqpt, i, tot_qpt, jqpt, prev_events, nthreads @@ -201,8 +205,8 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even curr_w(jqpt) = weights(prev_events + jqpt) enddo call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & - nfc3, 3*nat, curr_grid, curr_w, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, w_q, .not. parallelize, gaussian, self_energy) + nfc3, 3*nat, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, & + smear, T, w_q, .not. parallelize, gaussian, classical, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) @@ -325,7 +329,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 do i = 1, 3*nat if(w_q(i) .ne. 0.0_DP) then - self_energies(iqpt, i) = self_energy(i)/2.0_DP/w_q(i) + self_energies(iqpt, i) = sqrt(w_q(i)**2 + self_energy(i)) else self_energies(iqpt, i) = complex(0.0_DP, 0.0_DP) endif @@ -365,11 +369,12 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc complex(kind=DP), intent(out) :: self_energy(3*nat) integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 - real(kind=DP), dimension(3) :: kpt, mkpt + real(kind=DP), dimension(3) :: kpt, mkpt, mkpt_r real(kind=DP), dimension(3*nat) :: w2_k, w2_mk_mq real(kind=DP), dimension(3*nat) :: w_k, w_mk_mq real(kind=DP), allocatable, dimension(:,:,:) :: mass_array real(kind=DP), dimension(3*nat, 3) :: freqs_array + real(kind=DP), dimension(3, 3) :: ikprim complex(kind=DP), dimension(3*nat) :: selfnrg complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq ! complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols @@ -377,6 +382,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas + ikprim = inv(kprim) self_energy = complex(0.0_DP, 0.0_DP) allocate(mass_array(3*nat, 3*nat, 3*nat)) do iat = 1, nat @@ -390,10 +396,10 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc ! print*, 'Calculating self-energy!' !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & - !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & + !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, mkpt_r, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, iat, jat, kat, freqs_array, if_gammas, is_k_neg, is_mk_mq_neg, selfnrg) & !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, pos, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & - !$OMP r2_2, w_q, pols_q, mass_array, gaussian, classical) & + !$OMP r2_2, w_q, pols_q, mass_array, gaussian, classical, ikprim) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt ! print*, jqpt @@ -406,7 +412,18 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt - call interpol_v2(fc3, r3_2, r3_3, kpt, mkpt, ifc3, nfc3, nat) + do i = 1, 3 + mkpt_r(i) = dot_product(mkpt, ikprim(:,i)) + if(mkpt_r(i) > 0.50_DP) then + mkpt_r(i) = mkpt_r(i) - 1.0_DP + else if(mkpt_r(i) < -0.50_DP) then + mkpt_r(i) = mkpt_r(i) + 1.0_DP + endif + enddo + do i = 1, 3 + mkpt(i) = dot_product(mkpt_r, kprim(:,i)) + enddo + call interpol_v2(fc3, r3_2, r3_3,pos, kpt, mkpt, ifc3, nfc3, nat) ! call interpol_v3(fc3, pos, r3_2, r3_3, qpt, kpt, mkpt, ifc3, nfc3, nat) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) @@ -488,8 +505,8 @@ end subroutine calculate_self_energy_LA !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, ne, qgrid, & - weights, fc2, fc3, & - r2_2, r3_2, r3_3, kprim, masses, smear, T, energies, parallelize, gaussian, self_energy) + weights, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear, T, energies, & + parallelize, gaussian, classical, self_energy) use omp_lib use third_order_cond @@ -503,13 +520,13 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 real(kind=DP), intent(in) :: w_q(3*nat), qpt(3), qgrid(3,nqpt) real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat), kprim(3,3) real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) - real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r2_2(3, nfc2), pos(3, nat) real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) real(kind=DP), intent(in) :: masses(nat) real(kind=DP), intent(in) :: smear(3*nat), energies(ne) real(kind=DP), intent(in) :: T complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) - logical, intent(in) :: is_q_gamma, parallelize, gaussian + logical, intent(in) :: is_q_gamma, parallelize, gaussian, classical complex(kind=DP), intent(out) :: self_energy(ne, 3*nat) integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 @@ -546,8 +563,8 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 !$OMP DEFAULT(NONE) & !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & - !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & - !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian) & + !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & + !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt ! print*, jqpt @@ -565,7 +582,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt - call interpol_v2(fc3, r3_2, r3_3, kpt, mkpt, ifc3, nfc3, nat) + call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) @@ -634,7 +651,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 selfnrg = complex(0.0_DP,0.0_DP) call compute_diag_dynamic_bubble_single(energies, smear, T, freqs_array, if_gammas, & - d3_pols, ne, 3*nat, gaussian, selfnrg) + d3_pols, ne, 3*nat, gaussian, classical, selfnrg) ! print*, 'Got selfnrg!' self_energy = self_energy + selfnrg*dble(weights(jqpt)) deallocate(ifc3, d3, d3_pols, selfnrg) @@ -691,6 +708,41 @@ subroutine check_if_gamma(nat, q, kprim, w2_q, is_gamma) end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energies) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: ne, nband + real(kind=DP), intent(in) :: energies(ne) + complex(kind=DP), intent(inout) :: self_energy(ne, nband) + + integer :: iband, i, j + real(kind=DP) :: diff, suma, rse + + do iband = 1, nband + do i = 1, ne + !diff = 1.0_DP/(energies - energies(i)) + !diff(i) = 0.0_DP + !suma = 1.0_DP/(energies + energies(i)) + !real(self_energy(i, iband)) = sum(aimag(self_energy(:, iband))*(diff + suma))*(energies(2) - energies(1))/PI + rse = 0.0_DP + do j = 1, ne + if(i .ne. j) then + diff = 1.0_DP/(energies(j) - energies(i)) + suma = 1.0_DP/(energies(j) + energies(i)) + rse = rse + aimag(self_energy(j, iband))*(diff + suma)*(energies(2) - energies(1))/PI + endif + enddo + self_energy(i, iband) = cmplx(rse, aimag(self_energy(i, iband))) + enddo + enddo + + end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! function inv(A) result(Ainv) @@ -763,7 +815,6 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q) call zheev('V', 'L', 3*nat, pols_q, 3*nat, w2_q, WORK, LWORK, RWORK, INFO) LWORK = MIN( size(WORK), INT( WORK( 1 ) ) ) call zheev('V', 'L', 3*nat, pols_q, 3*nat, w2_q, WORK, LWORK, RWORK, INFO) - end subroutine end module get_lf diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 59485842..b2453633 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -21,8 +21,9 @@ subroutine interpol_v2(fc,R2,R3,pos,q2,q3,fc_interp,n_blocks,nat) ! DO i_block = 1, n_blocks - arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) - phase = CMPLX(Cos(arg),Sin(arg), kind=DP) + !arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) + arg = tpi*(dot_product(q2, R2(:,i_block)) + dot_product(q3, R3(:,i_block))) + phase = exp(cmplx(0.0_DP, arg))!CMPLX(Cos(arg),Sin(arg), kind=DP) fc_interp = fc_interp + phase*fc(i_block,:,:,:) ! diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index aa3402b4..6040a2f9 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -8,6 +8,7 @@ import os, sys import scipy, scipy.optimize import h5py +import psutil # Import the Fortran Code import symph @@ -277,62 +278,655 @@ def stupid_centering_fc3(tensor3): if(tensor3.n_R == tensor3.n_sup**2): print('Not previously centered. Stupid centering!') + got = [False for x in range(tensor3.n_R)] + pairs = [] + # Check if it satisfies the permutation symmetry + for i in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,i].copy() + rvec3 = tensor3.r_vector3[:,i].copy() + if(np.linalg.norm(rvec2) < 1.0e-5 and np.linalg.norm(rvec3) < 1.0e-5): + pairs.append([i,i]) + got[i] = True + else: + if(not got[i]): + for j in range(i, tensor3.n_R): + if(not got[j]): + rvec21 = tensor3.r_vector2[:,j].copy() + rvec31 = tensor3.r_vector3[:,j].copy() + if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): + pairs.append([i,j]) + got[i] = True + got[j] = True + if(not np.all(got)): + for i in range(tensor3.n_R): + if(not got[i]): + print(tensor3.x_r_vector2[:,i]) + print(tensor3.x_r_vector3[:,i]) + print('') + else: + print('Found all pairs') + for ipair in range(len(pairs)): + if(pairs[ipair][0] != pairs[ipair][1]): + ip = pairs[ipair][0] + jp = pairs[ipair][1] + for i in range(3*natom): + for iat in range(natom): + for jat in range(natom): + if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): + print('Permutation symmetry failed original!') + print(tensor3.tensor[ip,i]) + print(tensor3.tensor[jp,i]) + print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) + print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) + raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) + break + new_r_vector2 = [] + new_r_vector3 = [] + new_tensor = [] + print('Finished check. Centering...') for ir in range(tensor3.n_R): rvec2 = tensor3.r_vector2[:,ir].copy() rvec3 = tensor3.r_vector3[:,ir].copy() xvec2 = np.dot(rvec2, irsup) xvec3 = np.dot(rvec3, irsup) size2 = np.linalg.norm(rvec2) + size20 = np.linalg.norm(rvec2) size3 = np.linalg.norm(rvec3) + size30 = np.linalg.norm(rvec3) size = np.linalg.norm(rvec3 - rvec2) + size2 + size3 + rvec2_new = [] + rvec3_new = [] + # Find the shortest pair vectors in the mirror supercells -2 < x < 2 for i in range(-2,3): for j in range(-2,3): for k in range(-2,3): xvec21 = xvec2 + np.array([i,j,k]) rvec21 = np.dot(xvec21, rsup) - for i1 in range(-2,3): - for j1 in range(-2,3): - for k1 in range(-2,3): - xvec31 = xvec3 + np.array([i1,j1,k1]) - rvec31 = np.dot(xvec31, rsup) - size1 = np.linalg.norm(rvec21) + np.linalg.norm(rvec31) + np.linalg.norm(rvec31 - rvec21) - if(size1 < size): - size = size1 + size21 = np.linalg.norm(rvec21) + if(size21 <= size2 + 1.0e-6): + if(abs(size21 - size2) < 1.0e-6): + rvec2_new.append(rvec21.copy()) + else: + rvec2_new = [] + rvec2_new.append(rvec21.copy()) + size2 = size21 + rvec2 = rvec21.copy() + xvec31 = xvec3 + np.array([i,j,k]) + rvec31 = np.dot(xvec31, rsup) + size31 = np.linalg.norm(rvec31) + if(size31 <= size3 + 1.0e-6): + if(abs(size31 - size3) < 1.0e-6): + rvec3_new.append(rvec31.copy()) + else: + rvec3_new = [] + rvec3_new.append(rvec31.copy()) + size3 = size31 + rvec3 = rvec31.copy() + #for i1 in range(-2,3): + # for j1 in range(-2,3): + # for k1 in range(-2,3): + # xvec31 = xvec3 + np.array([i1,j1,k1]) + # rvec31 = np.dot(xvec31, rsup) + # size31 = np.linalg.norm(rvec31) + # size1 = np.linalg.norm(rvec21) + np.linalg.norm(rvec31) + np.linalg.norm(rvec31 - rvec21) + # #if(size21 < size2 and size31 < size3): + # if(size21 <= size2 and size31 <= size3): + # size2 = size21 + # size3 = size31 + # size = size1 + # rvec2 = rvec21.copy() + # rvec3 = rvec31.copy() + #print(xvec2, xvec3, size20, size30) + #print(np.dot(rvec2, irsup), np.dot(rvec3, irsup), size2, size3) + #print('') + #print(len(rvec2_new)) + #print(np.dot(rvec2_new, irprim)) + #print(len(rvec3_new)) + #print(np.dot(rvec3_new, irprim)) + #print('') + #if(len(rvec2_new) > 1 or len(rvec3_new) > 1): + # size4 = np.linalg.norm(rvec2_new[0] - rvec3_new[0]) + # rvec2 = rvec2_new[0] + # rvec3 = rvec3_new[0] + # for i in range(len(rvec2_new)): + # for j in range(len(rvec3_new)): + # if(np.linalg.norm(rvec2_new[i] - rvec3_new[j]) < size4): + # size4 = np.linalg.norm(rvec2_new[i] - rvec3_new[j]) + # rvec2 = rvec2_new[i] + # rvec3 = rvec3_new[j] + # For each pair of the shortest pairs construct another entry to tensor3 and scale it with multiplicity + for iuc in range(len(rvec2_new)): + for juc in range(len(rvec3_new)): + new_r_vector2.append(rvec2_new[iuc]) + new_r_vector3.append(rvec3_new[juc]) + new_tensor.append(tensor3.tensor[ir]/float(len(rvec2_new)*len(rvec3_new))) + #tensor3.r_vector2[:,ir] = rvec2 + #tensor3.r_vector3[:,ir] = rvec3 + #tensor3.x_r_vector2[:,ir] = np.rint(np.dot(tensor3.r_vector2[:,ir], irprim), dtype=float) + #tensor3.x_r_vector3[:,ir] = np.rint(np.dot(tensor3.r_vector3[:,ir], irprim), dtype=float) + tensor3.n_R = len(new_r_vector2) + tensor3.r_vector2 = np.array(new_r_vector2).T + tensor3.r_vector3 = np.array(new_r_vector3).T + tensor3.x_r_vector2 = np.zeros_like(tensor3.r_vector2) + tensor3.x_r_vector3 = np.zeros_like(tensor3.r_vector3) + tensor3.tensor = np.array(new_tensor) + got = [False for x in range(tensor3.n_R)] + pairs = [] + for i in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,i].copy() + rvec3 = tensor3.r_vector3[:,i].copy() + tensor3.x_r_vector2[:,i] = np.rint(np.dot(tensor3.r_vector2[:,i], irprim), dtype=float) + tensor3.x_r_vector3[:,i] = np.rint(np.dot(tensor3.r_vector3[:,i], irprim), dtype=float) + # Find pairs to check if this centering broke permutation symmetry + if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): + pairs.append([i,i]) + got[i] = True + else: + if(not got[i]): + for j in range(i, tensor3.n_R): + if(not got[j]): + rvec21 = tensor3.r_vector2[:,j].copy() + rvec31 = tensor3.r_vector3[:,j].copy() + if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): + pairs.append([i,j]) + got[i] = True + got[j] = True + if(not np.all(got)): + for i in range(tensor3.n_R): + if(not got[i]): + print(tensor3.x_r_vector2[:,i]) + print(tensor3.x_r_vector3[:,i]) + print('') + else: + print('Found all pairs') + for ipair in range(len(pairs)): + if(pairs[ipair][0] != pairs[ipair][1]): + ip = pairs[ipair][0] + jp = pairs[ipair][1] + for i in range(3*natom): + for iat in range(natom): + for jat in range(natom): + if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): + print('Permutation symmetry failed!') + print(tensor3.tensor[ip,i]) + print(tensor3.tensor[jp,i]) + print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) + print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) + raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) + break + + else: + print('Probably already centered! Nothing to do!') + + return tensor3 + +def stupid_centering_fc3_v3(tensor3, Far = 1): + #print(psutil.virtual_memory().percent) + rprim = tensor3.unitcell_structure.unit_cell.copy() + irprim = np.linalg.inv(rprim) + rsup = tensor3.supercell_structure.unit_cell.copy() + irsup = np.linalg.inv(rsup) + #print(rprim) + positions = tensor3.unitcell_structure.coords.copy() + xpos = np.dot(positions, np.linalg.inv(rprim)) + natom = len(xpos) + #print(xpos) + symbols = tensor3.unitcell_structure.atoms + unique_symbols = np.unique(symbols) + unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 + numbers = np.zeros(len(symbols)) + for iat in range(len(symbols)): + for jat in range(len(unique_symbols)): + if(symbols[iat] == unique_symbols[jat]): + numbers[iat] = unique_numbers[jat] + #print(numbers) + cell = (rprim, xpos, numbers) + if(tensor3.n_R == tensor3.n_sup**2): + print('ForceTensor most likely not previously centered! ') + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + print(psutil.virtual_memory().percent) + if(permutation): + print('Permutation symmetry satisfied. Centering ...') + hfc3, hr_vector2, hr_vector3, tot_trip = thermal_conductivity.third_order_cond_centering.find_triplets(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, rsup, irsup, positions, tensor3.n_R, natom) + hfc3 = np.asfortranarray(hfc3) + hr_vector3 = np.asfortranarray(hr_vector3) + hr_vector2 = np.asfortranarray(hr_vector2) + #print(np.shape(hfc3), np.shape(hr_vector3), np.shape(hr_vector2), tensor3.n_R, natom) + print(tot_trip) + maxtrip = np.sum(tot_trip)*natom**3 + # print(maxtrip, tensor3.n_R, natom) + # print(psutil.virtual_memory().percent) + # print(np.shape(hfc3), np.shape(hr_vector2), np.shape(hr_vector3)) + # print('This should occupy: ' + format((np.prod(np.shape(hfc3)) + np.prod(np.shape(hr_vector2)) + np.prod(np.shape(hr_vector3)))*8.0/1024.0**3, '.3f') + ' GB of memory!') + fc3, r_vector2, r_vector3, ntrip = thermal_conductivity.third_order_cond_centering.distribute_fc3(hfc3, hr_vector2, hr_vector3, tot_trip, maxtrip, natom, tensor3.n_R) + #ntrip = 0 + #for i in range(len(r_vector2)): + # if(i != 0 and np.linalg.norm(r_vector2[i]) < 1.0e-6 and np.linalg.norm(r_vector3[i]) < 1.0e-6): + # ntrip = i + # break + print('Final number of triplets: ', ntrip) + tensor3.n_R = ntrip + tensor3.r_vector2 = r_vector2[0:ntrip,:].T + tensor3.r_vector3 = r_vector3[0:ntrip,:].T + tensor3.x_r_vector2 = np.zeros_like(tensor3.r_vector2) + tensor3.x_r_vector3 = np.zeros_like(tensor3.r_vector3) + tensor3.tensor = fc3[0:ntrip] + tensor3.x_r_vector2 = np.rint(np.dot(r_vector2[0:ntrip,:], irprim), dtype=float).T + tensor3.x_r_vector3 = np.rint(np.dot(r_vector3[0:ntrip,:], irprim), dtype=float).T + write_fc3(tensor3) + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + if(not permutation): + print('After centering tensor does not satisfy permutation symmetry!') + return tensor3 + else: + print('Permutation symmetry not satisfied. Abandon centering! ') + +def write_fc3(tensor3): + natom = len(tensor3.unitcell_structure.coords) + with open('fc3.dat', 'w+') as outfile: + for i in range(tensor3.n_R): + outfile.write('Triplet: '+ str(i+1) + '\n') + for j in range(3): + outfile.write(3*' ' + format(tensor3.r_vector2[j,i], '.8f')) + outfile.write('\n') + for j in range(3): + outfile.write(3*' ' + format(tensor3.r_vector3[j,i], '.8f')) + outfile.write('\n') + for iat in range(natom): + for j in range(3): + outfile.write('Coordinate '+ str(1+j + 3*iat) + '\n') + for jat in range(natom): + for j1 in range(3): + for kat in range(natom): + for k1 in range(3): + outfile.write(3*' ' + format(tensor3.tensor[i,3*iat+j,3*jat+j1,3*kat+k1], '.8f')) + outfile.write('\n') + +def stupid_centering_fc3_v2(tensor3, Far = 1): + + rprim = tensor3.unitcell_structure.unit_cell.copy() + irprim = np.linalg.inv(rprim) + rsup = tensor3.supercell_structure.unit_cell.copy() + irsup = np.linalg.inv(rsup) + #print(rprim) + positions = tensor3.unitcell_structure.coords.copy() + xpos = np.dot(positions, np.linalg.inv(rprim)) + natom = len(xpos) + #print(xpos) + symbols = tensor3.unitcell_structure.atoms + unique_symbols = np.unique(symbols) + unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 + numbers = np.zeros(len(symbols)) + for iat in range(len(symbols)): + for jat in range(len(unique_symbols)): + if(symbols[iat] == unique_symbols[jat]): + numbers[iat] = unique_numbers[jat] + #print(numbers) + cell = (rprim, xpos, numbers) + + if(tensor3.n_R == tensor3.n_sup**2): + print('Not previously centered. Stupid centering!') + got = [False for x in range(tensor3.n_R)] + pairs = [] + # Check if it satisfies the permutation symmetry + for i in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,i].copy() + rvec3 = tensor3.r_vector3[:,i].copy() + if(np.linalg.norm(rvec2) < 1.0e-5 and np.linalg.norm(rvec3) < 1.0e-5): + pairs.append([i,i]) + got[i] = True + else: + if(not got[i]): + for j in range(i, tensor3.n_R): + if(not got[j]): + rvec21 = tensor3.r_vector2[:,j].copy() + rvec31 = tensor3.r_vector3[:,j].copy() + if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): + pairs.append([i,j]) + got[i] = True + got[j] = True + if(not np.all(got)): + for i in range(tensor3.n_R): + if(not got[i]): + print(tensor3.x_r_vector2[:,i]) + print(tensor3.x_r_vector3[:,i]) + print('') + else: + print('Found all pairs') + for ipair in range(len(pairs)): + if(pairs[ipair][0] != pairs[ipair][1]): + ip = pairs[ipair][0] + jp = pairs[ipair][1] + for i in range(3*natom): + for iat in range(natom): + for jat in range(natom): + if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): + print('Permutation symmetry failed original!') + print(tensor3.tensor[ip,i]) + print(tensor3.tensor[jp,i]) + print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) + print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) + raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) + break + new_r_vector2 = [[] for iat in range(natom**3)] + new_r_vector3 = [[] for iat in range(natom**3)] + new_tensor = [[] for iat in range(natom**3)] + multiplicity = [[] for iat in range(natom**3)] + print('Finished check. Centering...') + for ir in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,ir].copy() + rvec3 = tensor3.r_vector3[:,ir].copy() + xvec2 = np.dot(rvec2, irsup) + xvec3 = np.dot(rvec3, irsup) + size2 = np.linalg.norm(rvec2) + size20 = np.linalg.norm(rvec2) + size3 = np.linalg.norm(rvec3) + size30 = np.linalg.norm(rvec3) + size = np.linalg.norm(rvec3 - rvec2) + size2 + size3 + rvec2_new = [[] for iat in range(natom**3)] + rvec3_new = [[] for iat in range(natom**3)] + # Find the shortest pair vectors in the mirror supercells -Far <= x <= Far + for iat in range(natom): + for jat in range(natom): + for kat in range(natom): + index = kat + jat*natom + natom**2*iat + rvec2 = tensor3.r_vector2[:,ir].copy() + positions[jat] - positions[iat] + rvec3 = tensor3.r_vector3[:,ir].copy() + positions[kat] - positions[iat] + xvec2 = np.dot(rvec2, irsup) + xvec3 = np.dot(rvec3, irsup) + size2 = np.linalg.norm(rvec2) + size20 = np.linalg.norm(rvec2) + size3 = np.linalg.norm(rvec3) + size30 = np.linalg.norm(rvec3) + for i in range(-Far,Far + 1): + for j in range(-Far, Far + 1): + for k in range(-Far, Far +1): + xvec21 = xvec2 + np.array([i,j,k]) + rvec21 = np.dot(xvec21, rsup) + size21 = np.linalg.norm(rvec21) + if(size21 <= size2 + 1.0e-6): + if(abs(size21 - size2) < 1.0e-6): + uc_vec = tensor3.r_vector2[:,ir].copy() + uc_vec = np.dot(uc_vec, irsup) + uc_vec += np.array([i,j,k]) + uc_vec = np.dot(uc_vec, rsup) + rvec2_new[index].append(uc_vec) + else: + uc_vec = tensor3.r_vector2[:,ir].copy() + uc_vec = np.dot(uc_vec, irsup) + uc_vec += np.array([i,j,k]) + uc_vec = np.dot(uc_vec, rsup) + rvec2_new[index] = [] + rvec2_new[index].append(uc_vec) + size2 = size21 rvec2 = rvec21.copy() + xvec31 = xvec3 + np.array([i,j,k]) + rvec31 = np.dot(xvec31, rsup) + size31 = np.linalg.norm(rvec31) + if(size31 <= size3 + 1.0e-6): + if(abs(size31 - size3) < 1.0e-6): + uc_vec = tensor3.r_vector3[:,ir].copy() + uc_vec = np.dot(uc_vec, irsup) + uc_vec += np.array([i,j,k]) + uc_vec = np.dot(uc_vec, rsup) + rvec3_new[index].append(uc_vec) + else: + uc_vec = tensor3.r_vector3[:,ir].copy() + uc_vec = np.dot(uc_vec, irsup) + uc_vec += np.array([i,j,k]) + uc_vec = np.dot(uc_vec, rsup) + rvec3_new[index] = [] + rvec3_new[index].append(uc_vec) + size3 = size31 rvec3 = rvec31.copy() - tensor3.r_vector2[:,ir] = rvec2 - tensor3.r_vector3[:,ir] = rvec3 - tensor3.x_r_vector2[:,ir] = np.dot(tensor3.r_vector2[:,ir], irprim) - tensor3.x_r_vector3[:,ir] = np.dot(tensor3.r_vector3[:,ir], irprim) - - - #for ir in range(tensor3.n_R): - # xvec2 = tensor3.x_r_vector2[:,ir] - # xvec3 = tensor3.x_r_vector3[:,ir] - # xvec2_old = xvec2.copy() - # xvec3_old = xvec3.copy() - # rvec2 = np.dot(xvec2, cell[0]) - # rvec3 = np.dot(xvec3, cell[0]) - # for i in range(3): - # if(xvec2[i] >= float(tensor3.supercell_size[i])/2.0): - # xvec2[i] -= tensor3.supercell_size[i] - # elif(xvec2[i] < -1.0*float(tensor3.supercell_size[i])/2.0): - # xvec2[i] += tensor3.supercell_size[i] - # if(xvec3[i] >= float(tensor3.supercell_size[i])/2.0): - # xvec3[i] -= tensor3.supercell_size[i] - # elif(xvec3[i] < -1.0*float(tensor3.supercell_size[i])/2.0): - # xvec3[i] += tensor3.supercell_size[i] - # tensor3.x_r_vector2[:,ir] = xvec2 - # tensor3.x_r_vector3[:,ir] = xvec3 - # tensor3.r_vector2[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector2[:,ir]) - # tensor3.r_vector3[:,ir] = tensor3.unitcell_structure.unit_cell.T.dot(tensor3.x_r_vector3[:,ir]) + # For each pair of the shortest pairs construct another entry to tensor3 and scale it with multiplicity + for iuc in range(len(rvec2_new[index])): + for juc in range(len(rvec3_new[index])): + already_there = False + for kuc in range(len(new_r_vector2[index])): + if(np.linalg.norm(rvec2_new[index][iuc] - new_r_vector2[index][kuc]) < 1.0e-6 and \ + np.linalg.norm(rvec3_new[index][juc] - new_r_vector3[index][kuc]) < 1.0e-6): + already_there = True + print('Would double count this one!') + break + if not already_there: + new_r_vector2[index].append(rvec2_new[index][iuc]) + new_r_vector3[index].append(rvec3_new[index][juc]) + new_tensor[index].append(tensor3.tensor[ir]/float(len(rvec2_new[index])*len(rvec3_new[index]))) + multiplicity[index].append(len(rvec2_new[index])*len(rvec3_new[index])) + n_R = [0 for x in range(natom**3)] + for iat in range(natom): + for jat in range(natom): + for kat in range(natom): + n_R[kat + jat*natom +iat*natom**2] = len(new_r_vector2[kat + jat*natom + natom**2*iat]) + #Check if all n_R are equal + if(n_R.count(n_R[0]) == len(n_R)): + index0 = 0 + else: + index0 = np.argsort(n_R)[-1] + print(n_R) + for ir in range(natom**3): + print(len(multiplicity[ir])) + #for ir in range(tensor3.n_R): + # print(multiplicity[:][ir]) + #print('Largest number of triplets for: ', index0) + #for itrip in range(len(new_r_vector2)): + # if(itrip != index0): + # print('Checking triplet: ', itrip) + # for i in range(len(new_r_vector2[index0])): + # found = False + # for j in range(len(new_r_vector2[itrip])): + # if(np.linalg.norm(new_r_vector2[itrip][j] - new_r_vector2[index0][i]) < 1.0e-6): + # found = True + # break + # if(not found): + # print('For triplet: ', itrip) + # print('Could not find: ', np.dot(new_r_vector2[index0][i], irprim)) + #raise RuntimeError('Number of lattice vectors for all triplets is not the same! ') + print(n_R) + r_vector2 = new_r_vector2[index0].copy() + r_vector3 = new_r_vector3[index0].copy() + extra = 0 + for itrip in range(len(n_R)): + if(itrip != index0): + for iuc in range(len(new_r_vector2[itrip])): + already_there = False + for juc in range(len(r_vector2)): + if(np.linalg.norm(r_vector2[juc] - new_r_vector2[itrip][iuc]) < 1.0e-6 and \ + np.linalg.norm(r_vector3[juc] - new_r_vector3[itrip][iuc]) < 1.0e-6): + already_there = True + break + if(not already_there): + extra += 1 + r_vector2.append(new_r_vector2[itrip][iuc]) + r_vector3.append(new_r_vector3[itrip][iuc]) + print('Added ' + str(extra) + ' new triplets!') + fc3 = [] + for iuc in range(len(r_vector2)): + fc3.append(np.zeros_like(tensor3.tensor[0])) + for iat in range(natom): + for jat in range(natom): + for kat in range(natom): + index = kat + jat*natom + iat*natom**2 + found = False + for juc in range(len(new_r_vector2[index])): + if(np.linalg.norm(new_r_vector2[index][juc] - r_vector2[iuc]) < 1.0e-6 and \ + np.linalg.norm(new_r_vector3[index][juc] - r_vector3[iuc]) < 1.0e-6): + fc3[iuc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat] = new_tensor[index][juc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat]#*multiplicity[index][juc]/multiplicity[index][iuc] + found = True + break + #if(not found): + #print('Still can not find! Very weird') + # match1 = False + # match2 = False + # for ir in range(tensor3.n_R): + # rvec2 = tensor3.r_vector2[:,ir].copy() + # xvec2 = np.dot(rvec2, irsup) + # rvec3 = tensor3.r_vector3[:,ir].copy() + # xvec3 = np.dot(rvec3, irsup) + # for i1 in range(-1,2): + # if(not match1): + # for j1 in range(-1,2): + # if(not match1): + # for k1 in range(-1,2): + # xvec21 = xvec2 + np.array([i1,j1,k1]) + # rvec21 = np.dot(xvec21, rsup) + # if(np.linalg.norm(rvec21 - r_vector2[iuc]) < 1.0e-6): + # match1 = True + # break + # for i1 in range(-1,2): + # if(not match2): + # for j1 in range(-1,2): + # if(not match2): + # for k1 in range(-1,2): + # xvec31 = xvec3 + np.array([i1,j1,k1]) + # rvec31 = np.dot(xvec31, rsup) + # if(np.linalg.norm(rvec31 - r_vector3[iuc]) < 1.0e-6): + # match2 = True + # break + # if(match1 and match2): + # print('Matched!', ir, index, float(iuc)/float(len(r_vector2))) + # break + # if(match1 and match2): + # fc3[iuc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat] = tensor3.tensor[ir][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat]/float(multiplicity[index][ir]) + # else: + # print(match1, match2) + # raise RuntimeError('Could not find triplet!') + print('Final number of triplets: ', len(r_vector2)) + tensor3.n_R = len(r_vector2) + tensor3.r_vector2 = np.array(r_vector2).T + tensor3.r_vector3 = np.array(r_vector3).T + tensor3.x_r_vector2 = np.zeros_like(tensor3.r_vector2) + tensor3.x_r_vector3 = np.zeros_like(tensor3.r_vector3) + tensor3.tensor = np.array(fc3) + write_fc3(tensor3) + got = [False for x in range(tensor3.n_R)] + pairs = [] + for i in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,i].copy() + rvec3 = tensor3.r_vector3[:,i].copy() + tensor3.x_r_vector2[:,i] = np.rint(np.dot(tensor3.r_vector2[:,i], irprim), dtype=float) + tensor3.x_r_vector3[:,i] = np.rint(np.dot(tensor3.r_vector3[:,i], irprim), dtype=float) + # Find pairs to check if this centering broke permutation symmetry + if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): + pairs.append([i,i]) + got[i] = True + else: + if(not got[i]): + for j in range(i, tensor3.n_R): + if(not got[j]): + rvec21 = tensor3.r_vector2[:,j].copy() + rvec31 = tensor3.r_vector3[:,j].copy() + if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): + pairs.append([i,j]) + got[i] = True + got[j] = True + if(not np.all(got)): + for i in range(tensor3.n_R): + if(not got[i]): + print(tensor3.x_r_vector2[:,i]) + print(tensor3.x_r_vector3[:,i]) + print('') + else: + print('Found all pairs') + for ipair in range(len(pairs)): + if(pairs[ipair][0] != pairs[ipair][1]): + ip = pairs[ipair][0] + jp = pairs[ipair][1] + for i in range(3*natom): + for iat in range(natom): + for jat in range(natom): + if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): + print('Permutation symmetry failed!') + print(tensor3.tensor[ip,i]) + print(tensor3.tensor[jp,i]) + print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) + print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) + raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) + break + else: print('Probably already centered! Nothing to do!') + return tensor3 + +def apply_permutation_symmetry(tensor3, pairs): + for ipair in range(len(pairs)): + if(pairs[ipair][0] != pairs[ipair][1]): + ip = pairs[ipair][0] + jp = pairs[ipair][1] + for i in range(3*tensor3.nat): + for iat in range(tensor3.nat): + for jat in range(tensor3.nat): + #if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): + tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] = (tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] + tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T)/2.0 + tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)] = tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)].T + +def apply_asr(tensor3, tol = 1.0e-10): + rprim = tensor3.unitcell_structure.unit_cell.copy() + irprim = np.linalg.inv(rprim) + rsup = tensor3.supercell_structure.unit_cell.copy() + irsup = np.linalg.inv(rsup) + unique_xr2 = [] + for i in range(tensor3.n_R): + found = False + for j in range(len(unique_xr2)): + if(np.linalg.norm(tensor3.x_r_vector2[:,i] - tensor3.x_r_vector2[:,unique_xr2[j][0]]) < 1.0e-5): + found = True + unique_xr2[j].append(i) + break + if(not found): + unique_xr2.append([i]) + got = [False for x in range(tensor3.n_R)] + pairs = [] + for i in range(tensor3.n_R): + rvec2 = tensor3.r_vector2[:,i].copy() + rvec3 = tensor3.r_vector3[:,i].copy() + if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): + pairs.append([i,i]) + got[i] = True + else: + if(not got[i]): + for j in range(i, tensor3.n_R): + if(not got[j]): + rvec21 = tensor3.r_vector2[:,j].copy() + rvec31 = tensor3.r_vector3[:,j].copy() + if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): + pairs.append([i,j]) + got[i] = True + got[j] = True + if(not np.all(got)): + for i in range(tensor3.n_R): + if(not got[i]): + print(tensor3.x_r_vector2[:,i]) + print(tensor3.x_r_vector3[:,i]) + raise RuntimeError('Could not find all the pairs!') + + for i in range(len(unique_xr2)): + suma = np.zeros_like(tensor3.tensor[i]) + for j in range(len(unique_xr2[i])): + suma += tensor3.tensor[unique_xr2[i][j]] + norm = np.linalg.norm(suma) + step = 1 + while(norm > tol): + suma = np.zeros_like(tensor3.tensor[i]) + for j in range(len(unique_xr2[i])): + suma += tensor3.tensor[unique_xr2[i][j]] + suma /= float(len(unique_xr2[i])) + for j in range(len(unique_xr2[i])): + tensor3.tensor[unique_xr2[i][j]] -= suma + apply_permutation_symmetry(tensor3, pairs) + suma = np.zeros_like(tensor3.tensor[0]) + for j in range(len(unique_xr2[i])): + suma += tensor3.tensor[unique_xr2[i][j]] + norm = np.linalg.norm(suma) + print('Norm on step ' + str(step) + ' ' + format(norm, '.8e')) + step += 1 return tensor3 + class ThermalConductivity: def __init__(self, dyn, tensor3, kpoint_grid = 2, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', off_diag = False): @@ -474,6 +1068,7 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): for ik in range(len(keys)): if(ne is None): ne = np.shape(self.lineshapes[keys[ik]])[-1] + hf.create_dataset('ne', data = ne) else: if(ne != np.shape(self.lineshapes[keys[ik]])[-1]): raise RuntimeError('Number of energy/frequency points not same for all temperatures!') @@ -490,8 +1085,6 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): if(len(keys) > 0): for ik in range(len(keys)): hf.create_dataset('kappa_' + keys[ik], data = self.kappa[keys[ik]]) - - hf.create_dataset('ne', data = ne) hf.close() def load(self, filename): diff --git a/setup.py b/setup.py index 5fa4079d..5f240470 100644 --- a/setup.py +++ b/setup.py @@ -48,9 +48,11 @@ cond_ext = Extension(name = "thermal_conductivity", sources = ["FModules/get_scattering_q_grid.f90", "FModules/third_order_cond.f90", + "FModules/third_order_cond_centering.f90", "FModules/get_lf.f90"], libraries= ["lapack", "blas"], extra_f90_compile_args = ["-cpp", "-fcheck=all", "-fopenmp", "-lgomp"], + #extra_f90_compile_args = ["-cpp", "-O2", "-fopenmp", "-lgomp"], extra_link_args = ["-fopenmp"] ) From d713f53bceb43df389c852477ab9e7fb1abcc6fa Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 21 Jun 2022 15:43:07 +0200 Subject: [PATCH 023/204] Centering ... --- FModules/third_order_cond_centering.f90 | 353 ++++++++++++++++++++++++ 1 file changed, 353 insertions(+) create mode 100644 FModules/third_order_cond_centering.f90 diff --git a/FModules/third_order_cond_centering.f90 b/FModules/third_order_cond_centering.f90 new file mode 100644 index 00000000..ac4b76c9 --- /dev/null +++ b/FModules/third_order_cond_centering.f90 @@ -0,0 +1,353 @@ +module third_order_cond_centering + + contains + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine check_permutation_symmetry(tensor, r_vector2, r_vector3, n_R, natom, perm) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), intent(in) :: tensor(n_R, 3*natom, 3*natom, 3*natom) + real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) + logical, intent(out) :: perm + + integer :: i, j, k, ipair, jpair, npairs, unfound + integer :: pairs(n_R, 2) + real(kind=DP) :: rvec12(3), rvec13(3), rvec22(3), rvec23(3) + real(kind=DP) :: tol, tscale + logical :: got(n_R) + + tol = 1.0_DP/10.0_DP**6 + perm = .True. + got = .False. + npairs = 0 + + tscale = 0.0_DP + do i = 1, n_R + do j = 1, 3*natom + if(norma2(tensor(i,j,:,:)) > tscale) then + tscale = norma2(tensor(i,j,:,:)) + endif + enddo + enddo + + do i = 1, n_R + if(.not. got(i)) then + rvec12 = r_vector2(i,:) + rvec13 = r_vector3(i,:) + if(norm(rvec12 - rvec13) < tol) then + npairs = npairs + 1 + got(i) = .True. + pairs(npairs, :) = i + else + do j = 1, n_R + if(.not. got(j)) then + rvec22 = r_vector2(j,:) + rvec23 = r_vector3(j,:) + if(norm(rvec12 - rvec23) < tol .and. norm(rvec13 - rvec22) < tol) then + npairs = npairs + 1 + got(i) = .True. + got(j) = .True. + pairs(npairs, 1) = i + pairs(npairs, 2) = j + endif + endif + enddo + endif + endif + enddo + + if(.not. all(got)) then + print*, 'Could not find all the pairs!' + perm = .False. + unfound = 0 + do i = 1, n_R + if(.not. got(i)) then + unfound = unfound + 1 + !print*, r_vector2(i,:), r_vector3(i,:) + endif + enddo + print*, dble(unfound)/dble(n_R)*100.0, ' percentage of triplets without a pair!' + else + do i = 1, npairs + if(perm) then + ipair = pairs(i, 1) + jpair = pairs(i, 2) + do j = 1, 3*natom + if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & + tol*tol*tscale) then + print*, 'Permutation symmetry not satisfied!' + print*, norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) + print*, norma2(tensor(ipair,j,:,:)) + print*, tensor(ipair,j,:,:) + print*, tensor(jpair,j,:,:) + perm = .False. + EXIT + endif + enddo + endif + enddo + endif + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine find_triplets(tensor, r_vector2, r_vector3, rsup, irsup, pos, help_tensor, help_rvec2, help_rvec3, & + tot_trip, n_R, natom) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), intent(in) :: tensor(n_R, 3*natom, 3*natom, 3*natom) + real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) + real(kind=DP), intent(in) :: rsup(3,3), irsup(3,3), pos(natom, 3) + + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3, 3, 3), intent(out) :: help_tensor + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3), intent(out) :: help_rvec2, help_rvec3 + integer, dimension(natom*natom*natom), intent(out) :: tot_trip + + integer :: i, iat, jat, kat, index1, i1, j1, k1, curr_trip(2) + integer :: itrip, ntrip, index2 + real(kind=DP) :: rvec1(3), rvec2(3), xvec1(3), xvec2(3) + real(kind=DP) :: rvec21(3), rvec22(3), xvec21(3), xvec22(3) + real(kind=DP) :: new_rvec2(27,3), new_rvec3(27,3) + real(kind=DP) :: size1, size2, tol + + tol = 1.0_DP/10.0_DP**6 + + print*, 'Finding triplets ...' + do iat = 1, natom + do jat = 1, natom + do kat = 1, natom + index1 = kat + natom*(jat-1) + natom**2*(iat-1) + tot_trip(index1) = 0 + do i = 1, n_R + curr_trip = 0 + rvec1 = r_vector2(i,:) + pos(jat,:) - pos(iat,:) + rvec2 = r_vector3(i,:) + pos(kat,:) - pos(iat,:) + size1 = norm(rvec1) + size2 = norm(rvec2) + xvec1 = dot(rvec1, irsup) + xvec2 = dot(rvec2, irsup) + new_rvec2 = 0.0_DP + new_rvec3 = 0.0_DP + !curr_trip = curr_trip + 1 + !new_rvec2(curr_trip(1),:) = r_vector2(i,:) + !new_rvec3(curr_trip(2),:) = r_vector3(i,:) + do i1 = -1, 1 + do j1 = -1, 1 + do k1 = -1, 1 + xvec21 = xvec1 + (/i1, j1, k1/) + rvec21 = dot(xvec21, rsup) + if(abs(norm(rvec21) - size1) < tol) then + curr_trip(1) = curr_trip(1) + 1 + rvec21 = r_vector2(i,:) + xvec21 = dot(rvec21, irsup) + xvec21 = xvec21 + (/i1, j1, k1/) + rvec21 = dot(xvec21, rsup) + new_rvec2(curr_trip(1),:) = rvec21 + else if(norm(rvec21) < size1) then + !rvec1 = rvec21 + size1 = norm(rvec21) + !xvec1 = dot(rvec1, irsup) + new_rvec2 = 0.0_DP + curr_trip(1) = 1 + rvec21 = r_vector2(i,:) + xvec21 = dot(rvec21, irsup) + xvec21 = xvec21 + (/i1, j1, k1/) + rvec21 = dot(xvec21, rsup) + new_rvec2(curr_trip(1),:) = rvec21 + endif + xvec22 = xvec2 + (/i1, j1, k1/) + rvec22 = dot(xvec22, rsup) + if(abs(norm(rvec22) - size2) < tol) then + curr_trip(2) = curr_trip(2) + 1 + rvec22 = r_vector3(i,:) + xvec22 = dot(rvec22, irsup) + xvec22 = xvec22 + (/i1, j1, k1/) + rvec22 = dot(xvec22, rsup) + new_rvec3(curr_trip(2),:) = rvec22 + else if(norm(rvec22) < size2) then + rvec2 = rvec22 + size2 = norm(rvec22) + !xvec2 = dot(rvec2, irsup) + new_rvec3 = 0.0_DP + curr_trip(2) = 1 + rvec22 = r_vector3(i,:) + xvec22 = dot(rvec22, irsup) + xvec22 = xvec22 + (/i1, j1, k1/) + rvec22 = dot(xvec22, rsup) + new_rvec3(curr_trip(2),:) = rvec22 + endif + enddo + enddo + enddo + do i1 = 1, curr_trip(1) + do j1 = 1, curr_trip(2) + tot_trip(index1) = tot_trip(index1) + 1 + !index2 = j1 + curr_trip(2)*(i1-1) + help_rvec2(index1, tot_trip(index1),:) = new_rvec2(i1,:) + help_rvec3(index1, tot_trip(index1),:) = new_rvec3(j1,:) + help_tensor(index1, tot_trip(index1), :, :, :) = & + tensor(i, 3*(iat-1)+1:3*iat, 3*(jat-1)+1:3*jat, 3*(kat-1)+1:3*kat)& + /dble(curr_trip(1)*curr_trip(2)) + enddo + enddo + !tot_trip(index1) = tot_trip(index1) + curr_trip(1)*curr_trip(2) + !print*, index1, dble(i)/dble(n_R), tot_trip(index1) + enddo + enddo + enddo + enddo + + !print*, shape(help_tensor) + + end subroutine + + subroutine distribute_fc3(tensor, rvec2, rvec3, tot_trip, f_tensor, f_rvec2, f_rvec3, itrip, ntrip, natom, n_R) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: ntrip, n_R, natom + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3, 3, 3), intent(in) :: tensor + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3), intent(in) :: rvec2,rvec3 + integer, dimension(natom*natom*natom), intent(in) :: tot_trip + + real(kind=DP), dimension(ntrip, 3*natom, 3*natom, 3*natom), intent(out) :: f_tensor + real(kind=DP), dimension(ntrip, 3), intent(out) :: f_rvec2, f_rvec3 + integer, intent(out) :: itrip + + integer :: iat, jat, kat, index1, i, j, index0 + real(kind=DP) :: tol + logical :: found + + tol = 1.0_DP/10.0_DP**6 + + print*, 'Distributing force constants ... ' + + index0 = 1 + do i = 2, natom*natom*natom + if(tot_trip(i) > tot_trip(index0)) then + index0 = i + endif + enddo + + f_rvec2 = 0.0_DP + f_rvec3 = 0.0_DP + f_tensor = 0.0_DP + itrip = 0 + do iat = 1, natom + do jat = 1, natom + do kat = 1, natom + index1 = kat + natom*(jat-1) + natom**2*(iat-1) + if(index1 .eq. index0) then + do i = 1, tot_trip(index0) + itrip = i + f_rvec2(itrip, :) = rvec2(index0, i, :) + f_rvec3(itrip, :) = rvec3(index0, i, :) + f_tensor(itrip, 3*(iat-1)+1:3*iat, 3*(jat-1)+1:3*jat, 3*(kat-1)+1:3*kat) = & + tensor(index0, i,:,:,:) + enddo + endif + enddo + enddo + enddo + do iat = 1, natom + do jat = 1, natom + do kat = 1, natom + index1 = kat + natom*(jat-1) + natom**2*(iat-1) + if(index0 .ne. index1) then + do i = 1, tot_trip(index1) + !if(itrip .eq. 0) then + ! itrip = itrip + 1 + ! f_rvec2(itrip, :) = rvec2(index1, i, :) + ! f_rvec3(itrip, :) = rvec3(index1, i, :) + ! f_tensor(itrip, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) = & + ! tensor(index1, i,:,:,:) + !else + found = .False. + do j = 1, itrip + if(norm(rvec2(index1, i, :) - f_rvec2(j, :)) < tol .and. & + norm(rvec3(index1, i, :) - f_rvec3(j, :)) < tol) then + !print*, rvec2(index1, i, :), rvec3(index1, i, :) + !print*, f_rvec2(j, :), f_rvec3(j, :) + !print*, f_tensor(j, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) + !print*, tensor(index1, i,:,:,:) + found = .True. + f_tensor(j, 3*(iat-1)+1:3*iat, 3*(jat-1)+1:3*jat, 3*(kat-1)+1:3*kat) = & + !f_tensor(j, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) + & + tensor(index1, i,:,:,:) + EXIT + endif + enddo + if(.not. found) then + itrip = itrip + 1 + f_rvec2(itrip, :) = rvec2(index1, i, :) + f_rvec3(itrip, :) = rvec3(index1, i, :) + f_tensor(itrip, 3*(iat-1)+1:3*iat, 3*(jat-1)+1:3*jat, 3*(kat-1)+1:3*kat) = & + tensor(index1, i,:,:,:) + endif + !endif + enddo + endif + enddo + enddo + enddo + + print*, 'Expect ', itrip, ' triplets!' + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + function norm(r) result (d) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + real(kind = DP), intent(in) :: r(3) + real(kind = DP) :: d + + d = sqrt(dot_product(r,r)) + + end function norm + + function norma2(m) result (d) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + real(kind=DP), intent(in) :: m(:,:) + + real(kind=DP) :: d + integer :: i, j, shapem(2) + + shapem = shape(m) + d = 0.0_DP + do i = 1, shapem(2) + do j = 1, shapem(1) + d = d + m(j,i)**2 + enddo + enddo + d = sqrt(d) + + end function + + function dot(v,m) result (v1) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + real(kind=DP), intent(in) :: v(3), m(3,3) + + real(kind=DP) :: v1(3) + integer :: i + + v1 = 0.0_DP + do i = 1, 3 + v1(:) = v1(:) + v(i)*m(i,:) + enddo + + end function + +end module From a57b119a00bbd4d0e753d763eaf6fa63f4c30f81 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 29 Jun 2022 08:49:19 +0200 Subject: [PATCH 024/204] acoustic sum rule added --- FModules/third_order_cond_centering.f90 | 383 +++++++++++++++++++++++- cellconstructor/SSCHA_phonopy_parser.py | 31 +- cellconstructor/ThermalConductivity.py | 145 ++++----- 3 files changed, 461 insertions(+), 98 deletions(-) diff --git a/FModules/third_order_cond_centering.f90 b/FModules/third_order_cond_centering.f90 index ac4b76c9..cfdc33a3 100644 --- a/FModules/third_order_cond_centering.f90 +++ b/FModules/third_order_cond_centering.f90 @@ -93,14 +93,254 @@ subroutine check_permutation_symmetry(tensor, r_vector2, r_vector3, n_R, natom, end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine apply_permutation_symmetry(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), intent(in) :: tensor(n_R, 3*natom, 3*natom, 3*natom) + real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) + real(kind=DP), intent(out) :: new_tensor(n_R, 3*natom, 3*natom, 3*natom) + + integer :: i, j, k, ipair, jpair, npairs, unfound + integer :: pairs(n_R, 2) + real(kind=DP) :: rvec12(3), rvec13(3), rvec22(3), rvec23(3) + real(kind=DP) :: tol, tscale + logical :: got(n_R) + + tol = 1.0_DP/10.0_DP**6 + got = .False. + npairs = 0 + + tscale = 0.0_DP + new_tensor(:,:,:,:) = tensor(:,:,:,:) + do i = 1, n_R + do j = 1, 3*natom + if(norma2(tensor(i,j,:,:)) > tscale) then + tscale = norma2(tensor(i,j,:,:)) + endif + enddo + enddo + + do i = 1, n_R + if(.not. got(i)) then + rvec12 = r_vector2(i,:) + rvec13 = r_vector3(i,:) + if(norm(rvec12 - rvec13) < tol) then + npairs = npairs + 1 + got(i) = .True. + pairs(npairs, :) = i + else + do j = 1, n_R + if(.not. got(j)) then + rvec22 = r_vector2(j,:) + rvec23 = r_vector3(j,:) + if(norm(rvec12 - rvec23) < tol .and. norm(rvec13 - rvec22) < tol) then + npairs = npairs + 1 + got(i) = .True. + got(j) = .True. + pairs(npairs, 1) = i + pairs(npairs, 2) = j + endif + endif + enddo + endif + endif + enddo + + if(.not. all(got)) then + print*, 'Could not find all the pairs!' + unfound = 0 + do i = 1, n_R + if(.not. got(i)) then + unfound = unfound + 1 + !print*, r_vector2(i,:), r_vector3(i,:) + endif + enddo + print*, dble(unfound)/dble(n_R)*100.0, ' percentage of triplets without a pair!' + else + do i = 1, npairs + ipair = pairs(i, 1) + jpair = pairs(i, 2) + do j = 1, 3*natom + if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & + tol*tol*tscale) then + new_tensor(ipair, j,:,:) = & + (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP + new_tensor(jpair, j,:,:) = transpose(new_tensor(ipair, j,:,:)) + endif + enddo + enddo + endif + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine apply_permutation_symmetry_local(tensor, r_vector2, r_vector3, n_R, natom) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), intent(inout) :: tensor(n_R, 3*natom, 3*natom, 3*natom) + real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) + + integer :: i, j, k, ipair, jpair, npairs, unfound + integer :: pairs(n_R, 2) + real(kind=DP) :: rvec12(3), rvec13(3), rvec22(3), rvec23(3) + real(kind=DP) :: tol, tscale + logical :: got(n_R) + + tol = 1.0_DP/10.0_DP**6 + got = .False. + npairs = 0 + + tscale = 0.0_DP + do i = 1, n_R + do j = 1, 3*natom + if(norma2(tensor(i,j,:,:)) > tscale) then + tscale = norma2(tensor(i,j,:,:)) + endif + enddo + enddo + + do i = 1, n_R + if(.not. got(i)) then + rvec12 = r_vector2(i,:) + rvec13 = r_vector3(i,:) + if(norm(rvec12 - rvec13) < tol) then + npairs = npairs + 1 + got(i) = .True. + pairs(npairs, :) = i + else + do j = 1, n_R + if(.not. got(j)) then + rvec22 = r_vector2(j,:) + rvec23 = r_vector3(j,:) + if(norm(rvec12 - rvec23) < tol .and. norm(rvec13 - rvec22) < tol) then + npairs = npairs + 1 + got(i) = .True. + got(j) = .True. + pairs(npairs, 1) = i + pairs(npairs, 2) = j + endif + endif + enddo + endif + endif + enddo + + if(.not. all(got)) then + print*, 'Could not find all the pairs!' + unfound = 0 + do i = 1, n_R + if(.not. got(i)) then + unfound = unfound + 1 + !print*, r_vector2(i,:), r_vector3(i,:) + endif + enddo + print*, dble(unfound)/dble(n_R)*100.0, ' percentage of triplets without a pair!' + else + do i = 1, npairs + ipair = pairs(i, 1) + jpair = pairs(i, 2) + do j = 1, 3*natom + if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & + tol*tol*tscale) then + tensor(ipair, j,:,:) = & + (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP + tensor(jpair, j,:,:) = transpose(tensor(ipair, j,:,:)) + endif + enddo + enddo + endif + + end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine number_of_triplets(tensor, rvec2, rvec3, tot_trip, itrip, natom, n_R) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3, 3, 3), intent(in) :: tensor + real(kind=DP), dimension(natom*natom*natom, n_R*81, 3), intent(in) :: rvec2,rvec3 + integer, dimension(natom*natom*natom), intent(in) :: tot_trip + + real(kind=DP), dimension(natom*natom*natom*n_R*81, 3) :: f_rvec2, f_rvec3 + integer, intent(out) :: itrip + + integer :: iat, jat, kat, index1, i, j, index0 + real(kind=DP) :: tol + logical :: found + + tol = 1.0_DP/10.0_DP**6 + + index0 = 1 + do i = 2, natom*natom*natom + if(tot_trip(i) > tot_trip(index0)) then + index0 = i + endif + enddo + + f_rvec2 = 0.0_DP + f_rvec3 = 0.0_DP + itrip = 0 + do iat = 1, natom + do jat = 1, natom + do kat = 1, natom + index1 = kat + natom*(jat-1) + natom**2*(iat-1) + if(index1 .eq. index0) then + do i = 1, tot_trip(index0) + itrip = i + f_rvec2(itrip, :) = rvec2(index0, i, :) + f_rvec3(itrip, :) = rvec3(index0, i, :) + enddo + endif + enddo + enddo + enddo + do iat = 1, natom + do jat = 1, natom + do kat = 1, natom + index1 = kat + natom*(jat-1) + natom**2*(iat-1) + if(index0 .ne. index1) then + do i = 1, tot_trip(index1) + found = .False. + do j = 1, itrip + if(norm(rvec2(index1, i, :) - f_rvec2(j, :)) < tol .and. & + norm(rvec3(index1, i, :) - f_rvec3(j, :)) < tol) then + found = .True. + EXIT + endif + enddo + if(.not. found) then + itrip = itrip + 1 + f_rvec2(itrip, :) = rvec2(index1, i, :) + f_rvec3(itrip, :) = rvec3(index1, i, :) + endif + enddo + endif + enddo + enddo + enddo + + print*, 'Expect ', itrip, ' triplets!' + + end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine find_triplets(tensor, r_vector2, r_vector3, rsup, irsup, pos, help_tensor, help_rvec2, help_rvec3, & - tot_trip, n_R, natom) + tot_trip, far, n_R, natom) IMPLICIT NONE INTEGER, PARAMETER :: DP = selected_real_kind(14,200) - integer, intent(in) :: n_R, natom + integer, intent(in) :: n_R, natom, far real(kind=DP), intent(in) :: tensor(n_R, 3*natom, 3*natom, 3*natom) real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) real(kind=DP), intent(in) :: rsup(3,3), irsup(3,3), pos(natom, 3) @@ -137,9 +377,9 @@ subroutine find_triplets(tensor, r_vector2, r_vector3, rsup, irsup, pos, help_te !curr_trip = curr_trip + 1 !new_rvec2(curr_trip(1),:) = r_vector2(i,:) !new_rvec3(curr_trip(2),:) = r_vector3(i,:) - do i1 = -1, 1 - do j1 = -1, 1 - do k1 = -1, 1 + do i1 = -far, far + do j1 = -far, far + do k1 = -far, far xvec21 = xvec1 + (/i1, j1, k1/) rvec21 = dot(xvec21, rsup) if(abs(norm(rvec21) - size1) < tol) then @@ -207,6 +447,8 @@ subroutine find_triplets(tensor, r_vector2, r_vector3, rsup, irsup, pos, help_te end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine distribute_fc3(tensor, rvec2, rvec3, tot_trip, f_tensor, f_rvec2, f_rvec3, itrip, ntrip, natom, n_R) IMPLICIT NONE INTEGER, PARAMETER :: DP = selected_real_kind(14,200) @@ -297,7 +539,114 @@ subroutine distribute_fc3(tensor, rvec2, rvec3, tot_trip, f_tensor, f_rvec2, f_r enddo enddo - print*, 'Expect ', itrip, ' triplets!' + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine apply_asr(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R, natom + real(kind=DP), intent(in) :: tensor(n_R, 3*natom, 3*natom, 3*natom) + real(kind=DP), intent(in) :: r_vector2(n_R, 3), r_vector3(n_R, 3) + real(kind=DP), intent(out) :: new_tensor(n_R, 3*natom, 3*natom, 3*natom) + + integer :: i_r, j_r, iat, jat, kat, list(n_R, n_R), tot_r, step + real(kind=DP) :: aux_tensor(3, 3, 3) + real(kind=DP), dimension(n_R,3) :: unique_rvec3 + real(kind=DP) :: tol, norma, tot_norma + + tol = 1.0_DP/10.0_DP**6 + tot_norma = 1000.0_DP + call find_unique_rvec(r_vector3, unique_rvec3, list, n_R, tot_r) + new_tensor = tensor + step = 0 + do while(tot_norma > tol) + step = step + 1 + do i_r = 1, tot_r + aux_tensor = 0.0_DP + do iat = 1, natom + do jat = 1, natom + do j_r = 1, list(tot_r, 1) + do kat = 1, natom + aux_tensor = aux_tensor + & + new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat, 3*(kat-1) + 1:3*kat) + enddo + enddo + aux_tensor = aux_tensor/dble(list(tot_r, 1)) + do j_r = 1, list(tot_r, 1) + do kat = 1, natom + new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) = & + new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) - aux_tensor + enddo + enddo + enddo + enddo + enddo + call apply_permutation_symmetry_local(new_tensor, r_vector2, r_vector3, n_R, natom) + tot_norma = 0.0_DP + do i_r = 1, tot_r + do iat = 1, natom + do jat = 1, natom + norma = 0.0_DP + do j_r = 1, list(tot_r, 1) + do kat = 1, natom + aux_tensor = aux_tensor + & + new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) + enddo + enddo + norma = norma3(aux_tensor) + tot_norma = tot_norma + norma + enddo + enddo + enddo + print*, 'ASR sum on step ', step, ':', tot_norma + enddo + + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine find_unique_rvec(r_vec3, u_rvec3, list, n_R, tot_r) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + integer, intent(in) :: n_R + real(kind=DP), intent(in) :: r_vec3(n_R, 3) + real(kind=DP), dimension(n_R,3), intent(out) :: u_rvec3 + integer, intent(out) :: list(n_R, n_R), tot_r + + integer :: i_r, j_r + real(kind=DP) :: aux_vec3(n_R, 3) + real(kind=DP) :: tol + logical :: found + + + tol = 1.0_DP/10.0_DP**6 + aux_vec3 = 0.0_DP + list(:,:) = 0 + tot_r = 0 + do i_r = 1, n_R + found = .False. + do j_r = 1, tot_r + if(norm(r_vec3(i_r,:) - aux_vec3(j_r, 3)) < tol) then + found = .True. + list(tot_r, 1) = list(tot_r, 1) + 1 + list(tot_r, list(tot_r, 1)) = i_r + EXIT + endif + enddo + if(.not. found) then + tot_r = tot_r + 1 + aux_vec3(tot_r, :) = r_vec3(i_r,:) + list(tot_r, 1) = list(tot_r, 1) + 1 + list(tot_r, list(tot_r, 1) + 1) = i_r + endif + enddo + + u_rvec3(:,:) = aux_vec3(:,:) end subroutine @@ -334,6 +683,28 @@ function norma2(m) result (d) end function + function norma3(m) result (d) + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + + real(kind=DP), intent(in) :: m(:,:,:) + + real(kind=DP) :: d + integer :: i, j, k, shapem(3) + + shapem = shape(m) + d = 0.0_DP + do k = 1, shapem(3) + do i = 1, shapem(2) + do j = 1, shapem(1) + d = d + m(j,i,k)**2 + enddo + enddo + enddo + d = sqrt(d) + + end function + function dot(v,m) result (v1) IMPLICIT NONE INTEGER, PARAMETER :: DP = selected_real_kind(14,200) diff --git a/cellconstructor/SSCHA_phonopy_parser.py b/cellconstructor/SSCHA_phonopy_parser.py index bc905016..a0f62d8c 100644 --- a/cellconstructor/SSCHA_phonopy_parser.py +++ b/cellconstructor/SSCHA_phonopy_parser.py @@ -151,13 +151,14 @@ def sscha_phonons_from_phonopy(phonon): # Get ForceTensor.Tensor3 from Phono3py object -def phonopy_fc3_to_tensor3(tc): +def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): unitcell = get_sscha_structure_from_phonopy(tc.primitive) supercell = get_sscha_structure_from_phonopy(tc.supercell) uc_nat = unitcell.N_atoms sc_nat = supercell.N_atoms if(uc_nat in tc.fc3.shape[0:3]): + print('Compact forceconstants.') tc.generate_displacements() supercells = tc.supercells_with_displacements tc.fc3 = force_constants_3rd_order @@ -178,23 +179,33 @@ def phonopy_fc3_to_tensor3(tc): permutations = tc.symmetry.atomic_permutations distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) - supercell_matrix = np.diag(tc.supercell_matrix).astype(int) + supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() + #print(supercell_matrix) + #print(unitcell.unit_cell) + #print(unitcell.coords) supercell_structure = unitcell.generate_supercell(supercell_matrix) -# print(supercell.coords) -# print(supercell_structure.coords) + #print(supercell_structure.unit_cell) + #print(supercell_structure.coords) atom_mapping = np.zeros(len(supercell.coords), dtype=int) + already_there = [False for x in range(len(supercell.coords))] for iat in range(len(supercell.coords)): found_atom = False for jat in range(len(supercell.coords)): - if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5): + if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and not already_there[jat]): atom_mapping[iat] = jat found_atom = True + already_there[jat] = True break + elif(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and already_there[jat]): + raise RuntimeError('Already matched this atom!') if(not found_atom): print('Could not find ' + str(iat + 1) + ' atom in the structure!') + if(not np.all(already_there)): + raise RuntimeError('Did not match all atoms...') # print(atom_mapping) tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) - + #print(tensor3.supercell_structure.unit_cell) + #print(tensor3.supercell_structure.coords) aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) for iat in range(sc_nat): iat1 = atom_mapping[iat] @@ -207,13 +218,15 @@ def phonopy_fc3_to_tensor3(tc): for k in range(3): aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] d3 = np.asfortranarray(aux_tensor) - qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) - qe_sym.SetupFromSPGLIB() - qe_sym.ApplySymmetryToTensor3(d3) + if(apply_symmetries): + qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) + qe_sym.SetupFromSPGLIB() + qe_sym.ApplySymmetryToTensor3(d3) d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV tensor3.SetupFromTensor(d3) np.save("d3_realspace_sym.npy", d3) + print('Translated phonopy 3rd order force constants.') return tensor3 def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 6040a2f9..24c1ef6b 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -460,7 +460,7 @@ def stupid_centering_fc3(tensor3): return tensor3 -def stupid_centering_fc3_v3(tensor3, Far = 1): +def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): #print(psutil.virtual_memory().percent) rprim = tensor3.unitcell_structure.unit_cell.copy() irprim = np.linalg.inv(rprim) @@ -483,17 +483,25 @@ def stupid_centering_fc3_v3(tensor3, Far = 1): cell = (rprim, xpos, numbers) if(tensor3.n_R == tensor3.n_sup**2): print('ForceTensor most likely not previously centered! ') - permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) - print(psutil.virtual_memory().percent) + if(check_for_symmetries): + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + print(psutil.virtual_memory().percent) + if(not permutation): + print('Permutation symmetry not satisfied. Forcing symmetry! ') + fc3 = thermal_conductivity.third_order_cond_centering.apply_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + tensor3.tensor = fc3 + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + else: + permutation = True if(permutation): print('Permutation symmetry satisfied. Centering ...') - hfc3, hr_vector2, hr_vector3, tot_trip = thermal_conductivity.third_order_cond_centering.find_triplets(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, rsup, irsup, positions, tensor3.n_R, natom) + hfc3, hr_vector2, hr_vector3, tot_trip = thermal_conductivity.third_order_cond_centering.find_triplets(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, rsup, irsup, positions, Far, tensor3.n_R, natom) hfc3 = np.asfortranarray(hfc3) hr_vector3 = np.asfortranarray(hr_vector3) hr_vector2 = np.asfortranarray(hr_vector2) #print(np.shape(hfc3), np.shape(hr_vector3), np.shape(hr_vector2), tensor3.n_R, natom) - print(tot_trip) - maxtrip = np.sum(tot_trip)*natom**3 + #print(tot_trip) + maxtrip = thermal_conductivity.third_order_cond_centering.number_of_triplets(hfc3, hr_vector2, hr_vector3, tot_trip, natom, tensor3.n_R) # print(maxtrip, tensor3.n_R, natom) # print(psutil.virtual_memory().percent) # print(np.shape(hfc3), np.shape(hr_vector2), np.shape(hr_vector3)) @@ -514,12 +522,26 @@ def stupid_centering_fc3_v3(tensor3, Far = 1): tensor3.x_r_vector2 = np.rint(np.dot(r_vector2[0:ntrip,:], irprim), dtype=float).T tensor3.x_r_vector3 = np.rint(np.dot(r_vector3[0:ntrip,:], irprim), dtype=float).T write_fc3(tensor3) - permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) - if(not permutation): - print('After centering tensor does not satisfy permutation symmetry!') + if(check_for_symmetries): + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + if(not permutation): + print('After centering tensor does not satisfy permutation symmetry!') return tensor3 else: - print('Permutation symmetry not satisfied. Abandon centering! ') + raise RuntimeError('Permutation symmetry not satisfied again. Aborting ...') + +def apply_asr(tensor3, tol = 1.0e-10): + + print('Applying ASR!') + natom = tensor3.unitcell_structure.N_atoms + + fc3 = thermal_conductivity.third_order_cond_centering.apply_asr(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + tensor3.tensor = fc3 + permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + if(not permutation): + print('After ASR tensor does not satisfy permutation symmetry!') + + return tensor3 def write_fc3(tensor3): natom = len(tensor3.unitcell_structure.coords) @@ -862,74 +884,10 @@ def apply_permutation_symmetry(tensor3, pairs): tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] = (tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] + tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T)/2.0 tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)] = tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)].T -def apply_asr(tensor3, tol = 1.0e-10): - - rprim = tensor3.unitcell_structure.unit_cell.copy() - irprim = np.linalg.inv(rprim) - rsup = tensor3.supercell_structure.unit_cell.copy() - irsup = np.linalg.inv(rsup) - - unique_xr2 = [] - for i in range(tensor3.n_R): - found = False - for j in range(len(unique_xr2)): - if(np.linalg.norm(tensor3.x_r_vector2[:,i] - tensor3.x_r_vector2[:,unique_xr2[j][0]]) < 1.0e-5): - found = True - unique_xr2[j].append(i) - break - if(not found): - unique_xr2.append([i]) - got = [False for x in range(tensor3.n_R)] - pairs = [] - for i in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,i].copy() - rvec3 = tensor3.r_vector3[:,i].copy() - if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): - pairs.append([i,i]) - got[i] = True - else: - if(not got[i]): - for j in range(i, tensor3.n_R): - if(not got[j]): - rvec21 = tensor3.r_vector2[:,j].copy() - rvec31 = tensor3.r_vector3[:,j].copy() - if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): - pairs.append([i,j]) - got[i] = True - got[j] = True - if(not np.all(got)): - for i in range(tensor3.n_R): - if(not got[i]): - print(tensor3.x_r_vector2[:,i]) - print(tensor3.x_r_vector3[:,i]) - raise RuntimeError('Could not find all the pairs!') - - for i in range(len(unique_xr2)): - suma = np.zeros_like(tensor3.tensor[i]) - for j in range(len(unique_xr2[i])): - suma += tensor3.tensor[unique_xr2[i][j]] - norm = np.linalg.norm(suma) - step = 1 - while(norm > tol): - suma = np.zeros_like(tensor3.tensor[i]) - for j in range(len(unique_xr2[i])): - suma += tensor3.tensor[unique_xr2[i][j]] - suma /= float(len(unique_xr2[i])) - for j in range(len(unique_xr2[i])): - tensor3.tensor[unique_xr2[i][j]] -= suma - apply_permutation_symmetry(tensor3, pairs) - suma = np.zeros_like(tensor3.tensor[0]) - for j in range(len(unique_xr2[i])): - suma += tensor3.tensor[unique_xr2[i][j]] - norm = np.linalg.norm(suma) - print('Norm on step ' + str(step) + ' ' + format(norm, '.8e')) - step += 1 - return tensor3 - class ThermalConductivity: - def __init__(self, dyn, tensor3, kpoint_grid = 2, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', off_diag = False): + def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', off_diag = False): """ @@ -957,6 +915,13 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, smearing_scale = 1.0, smearing self.kpoint_grid = np.array([kpoint_grid for x in range(3)]) else: self.kpoint_grid = np.array(kpoint_grid).astype(int) + if(scattering_grid is not None): + if(isinstance(scattering_grid, int)): + self.scattering_grid = np.array([scattering_grid for x in range(3)]) + else: + self.scattering_grid = np.array(scattering_grid).astype(int) + else: + self.scattering_grid = self.kpoint_grid.copy() self.smearing_scale = smearing_scale self.unitcell = self.dyn.structure.unit_cell print('Primitive cell: ') @@ -1016,6 +981,7 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): if(self.smearing_scale is not None): hf.create_dataset('smearing_scale', data = np.array([self.smearing_scale])) hf.create_dataset('kpoint_grid', data = self.kpoint_grid) + hf.create_dataset('scattering_grid', data = self.scattering_grid) hf.create_dataset('unit_cell', data = self.unitcell) hf.create_dataset('supercell', data = self.supercell) dt = h5py.special_dtype(vlen=str) @@ -1101,6 +1067,7 @@ def load(self, filename): except: pass self.kpoint_grid = np.array(hf.get('kpoint_grid')) + self.scattering_grid = np.array(hf.get('scattering_grid')) self.unitcell = np.array(hf.get('unit_cell')) self.supercell = np.array(hf.get('supercell')) self.smearing_type = np.array2string(np.array(hf.get('smearing_type')))[2:-1] @@ -1167,7 +1134,9 @@ def load(self, filename): if('kappa' in key): temp = key.split('_')[-1] self.kappa[temp] = np.array(hf.get(key)) - + +############################################################################################################################################ + def set_kpoints(self): """ @@ -1179,6 +1148,8 @@ def set_kpoints(self): time_init = time.time() self.k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.kpoint_grid) self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) + self.scattering_k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.scattering_grid) + self.scattering_qpoints = np.dot(np.array(self.scattering_k_points), self.unitcell.T) print('Generated grid in ' + format(time.time() - time0, '.2e') + ' seconds.') time0 = time.time() self.irr_k_points = self.symmetry.SelectIrreducibleQ(self.k_points) @@ -1207,6 +1178,7 @@ def set_kpoints(self): #print(self.qstar_list) self.nkpt = np.shape(self.k_points)[0] + self.scattering_nkpt = np.shape(self.scattering_k_points)[0] self.nirrkpt = np.shape(self.irr_k_points)[0] self.weights = np.zeros(self.nirrkpt, dtype = int) for iqpt in range(self.nirrkpt): @@ -1252,7 +1224,10 @@ def set_kpoints_alternative(self): time0 = time.time() self.k_points = np.array(k_points) self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) + self.scattering_k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.scattering_grid) + self.scattering_qpoints = np.dot(np.array(self.scattering_k_points), self.unitcell.T) self.nkpt = np.shape(self.k_points)[0] + self.scattering_nkpt = np.shape(self.scattering_k_points)[0] self.nirrkpt = np.shape(self.irr_k_points)[0] self.weights = np.zeros(self.nirrkpt, dtype = int) for iqpt in range(self.nirrkpt): @@ -1360,13 +1335,13 @@ def set_scattering_grids_fortran(self): irrgrid.append(self.qpoints[self.qstar_list[iqpt][0]]) irrgrid = np.asfortranarray(irrgrid) (scattering_grid, scattering_weight) = thermal_conductivity.scattering_grids.get_scattering_q_grid(rotations, irrgrid, self.qpoints, \ - self.nirrkpt, self.nkpt, nsym) + self.scattering_qpoints, self.nirrkpt, self.nkpt, self.scattering_nkpt, nsym) self.scattering_grids = [] self.scattering_weights = [] for iqpt in range(self.nirrkpt): curr_grid = [] curr_w = [] - for jqpt in range(self.nkpt): + for jqpt in range(self.scattering_nkpt): if(scattering_weight[iqpt][jqpt] > 0): curr_grid.append(np.dot(scattering_grid[iqpt][jqpt], self.reciprocal_lattice)) curr_w.append(scattering_weight[iqpt][jqpt]) @@ -1374,9 +1349,9 @@ def set_scattering_grids_fortran(self): break self.scattering_grids.append(curr_grid) self.scattering_weights.append(curr_w) - if(sum(curr_w) != self.nkpt): + if(sum(curr_w) != self.scattering_nkpt): print('WARNING! Sum of weights for ' + str(iqpt + 1) + '. q point does not match total number of q points!') - print(sum(curr_w), self.nkpt) + print(sum(curr_w), self.scattering_nkpt) print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') self.set_up_scattering_grids = True print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') @@ -1457,9 +1432,9 @@ def setup_smearings(self, smearing_value = 0.00005): self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale else: self.sigmas[ikpt][iband] = 0.0 - min_smear = np.average(np.average(self.sigmas))/100.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) + min_smear = np.amax(self.sigmas)/100.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) #print(min_smear) - self.sigmas[self.sigmas == 0.0] = min_smear + self.sigmas[self.sigmas < min_smear] = min_smear #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 if(self.smearing_type == 'constant'): self.sigmas[:,:] = smearing_value @@ -1836,7 +1811,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort num_scattering_events = len(scattering_grids) if(sum(scattering_events) != num_scattering_events): print('Difference in number of scattering events!') - if(sum(weights) != self.nkpt*self.nirrkpt): + if(sum(weights) != self.scattering_nkpt*self.nirrkpt): print('Unexpected number of weights!') scattering_grids = np.asfortranarray(scattering_grids).T weights = np.asfortranarray(weights) @@ -2487,6 +2462,10 @@ def get_frequency_at_q(self, q): """ uc_positions = self.dyn.structure.coords.copy() + #uc_positions = np.dot(uc_positions, np.linalg.inv(self.dyn.structure.unit_cell)) + #uc_positions -= np.rint(uc_positions) + #uc_positions = np.dot(uc_positions, self.dyn.structure.unit_cell) + m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat From e3b357a0ce5fe43424e5372ef38a881e952db078 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 29 Jun 2022 09:34:41 +0200 Subject: [PATCH 025/204] add different scattering and sumation grids --- FModules/get_scattering_q_grid.f90 | 25 +++++++++++++++---------- 1 file changed, 15 insertions(+), 10 deletions(-) diff --git a/FModules/get_scattering_q_grid.f90 b/FModules/get_scattering_q_grid.f90 index 92ac1a3a..1f51c20c 100644 --- a/FModules/get_scattering_q_grid.f90 +++ b/FModules/get_scattering_q_grid.f90 @@ -3,21 +3,21 @@ module scattering_grids contains - subroutine get_scattering_q_grid(rotations, irrqgrid, qgrid, nirrqpt, nqpt, nsym, & - scattering_grid, scattering_weights) + subroutine get_scattering_q_grid(rotations, irrqgrid, qgrid, scatt_qgrid, & + nirrqpt, nqpt, scatt_nqpt, nsym, scattering_grid, scattering_weights) implicit none integer, parameter :: DP = selected_real_kind(14,200) - integer, intent(in) :: nirrqpt, nqpt, nsym + integer, intent(in) :: nirrqpt, nqpt, nsym, scatt_nqpt real(kind=DP), intent(in) :: rotations(nsym,3,3) - real(kind=DP), intent(in) :: irrqgrid(nirrqpt, 3), qgrid(nqpt, 3) + real(kind=DP), intent(in) :: irrqgrid(nirrqpt, 3), qgrid(nqpt, 3), scatt_qgrid(scatt_nqpt, 3) - real(kind=DP), intent(out) :: scattering_grid(nirrqpt, nqpt, 3) - integer, intent(out) :: scattering_weights(nirrqpt, nqpt) + real(kind=DP), intent(out) :: scattering_grid(nirrqpt, scatt_nqpt, 3) + integer, intent(out) :: scattering_weights(nirrqpt, scatt_nqpt) - integer :: iqpt, jqpt, isym, jsym, isg, nsg, ilist, lenlist + integer :: iqpt, jqpt, isym, jsym, isg, nsg, ilist, lenlist, tot_events integer :: sg_ind(nsym) real(kind=DP) :: q1(3), q2(3), q3(3), q21(3), q31(3) logical :: in_list @@ -40,8 +40,8 @@ subroutine get_scattering_q_grid(rotations, irrqgrid, qgrid, nirrqpt, nqpt, nsym !print*, 'Size of the small group of ', iqpt, ' q point is ', nsg lenlist = 0 - do jqpt = 1, nqpt - q2 = qgrid(jqpt, :) + do jqpt = 1, scatt_nqpt + q2 = scatt_qgrid(jqpt, :) q3 = -1.0_DP*q1 - q2 in_list = .False. @@ -79,7 +79,12 @@ subroutine get_scattering_q_grid(rotations, irrqgrid, qgrid, nirrqpt, nqpt, nsym endif enddo - !print*, 'Final number of scattering events: ', lenlist + !print*, 'Final number of scattering events: ', lenlist + !tot_events = 0 + !do ilist = 1, lenlist + ! tot_events = tot_events + scattering_weights(iqpt,ilist) + !enddo + !print*, 'Total number of scattering events: ', tot_events, scatt_nqpt enddo end subroutine get_scattering_q_grid From c5436eb95a45762c52933332b0046a1c0f5d1638 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 28 Jul 2022 10:09:26 +0200 Subject: [PATCH 026/204] Add lineshape along the line --- FModules/get_lf.f90 | 78 +++-- cellconstructor/ThermalConductivity.py | 390 ++++++++++++------------- 2 files changed, 237 insertions(+), 231 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index cb446a97..4b22b9c8 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -4,7 +4,7 @@ module get_lf subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & - classical, energies, ne, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, lineshapes) + classical, energies, ne, nirrqpt, nat, nfc2, nfc3, n_events, lineshapes) use omp_lib use third_order_cond @@ -14,7 +14,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ integer, parameter :: DP = selected_real_kind(14,200) real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 - integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, ne, n_events + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, ne, n_events integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) real(kind=DP), intent(in) :: qgrid(3, n_events) @@ -25,7 +25,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ real(kind=DP), intent(in) :: rprim(3, 3) real(kind=DP), intent(in) :: pos(3, nat) real(kind=DP), intent(in) :: masses(nat), energies(ne) - real(kind=DP), intent(in) :: smear(3*nat, nqpt), smear_id(3*nat, nqpt) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt), smear_id(3*nat, nirrqpt) real(kind=DP), intent(in) :: T logical, intent(in) :: gaussian, classical real(kind=DP), dimension(nirrqpt, 3*nat, ne), intent(out) :: lineshapes @@ -92,15 +92,20 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ enddo ! print*, 'Got grids' call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & - nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear, T, & + nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) deallocate(curr_w) self_energy = self_energy/dble(tot_qpt) - + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in self_energy' + endif if(gaussian) then call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in Kramers Kronig' + endif endif call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) @@ -127,7 +132,7 @@ end subroutine calculate_lineshapes subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, & - classical, nirrqpt, nqpt, nat, nfc2, nfc3, n_events, self_energies) + classical, nirrqpt, nat, nfc2, nfc3, n_events, self_energies) use omp_lib implicit none @@ -135,7 +140,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even integer, parameter :: DP = selected_real_kind(14,200) real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 - integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, n_events + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, n_events integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) real(kind=DP), intent(in) :: qgrid(3, n_events) @@ -146,7 +151,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even real(kind=DP), intent(in) :: rprim(3, 3) real(kind=DP), intent(in) :: pos(3, nat) real(kind=DP), intent(in) :: masses(nat) - real(kind=DP), intent(in) :: smear(3*nat, nqpt) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt) real(kind=DP), intent(in) :: T logical, intent(in) :: gaussian, classical complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies @@ -206,7 +211,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even enddo call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, 3*nat, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, & - smear, T, w_q, .not. parallelize, gaussian, classical, self_energy) + smear(:,iqpt), T, w_q, .not. parallelize, gaussian, classical, self_energy) deallocate(curr_grid) tot_qpt = sum(curr_w) @@ -234,7 +239,7 @@ end subroutine calculate_lifetimes_perturbative subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, classical, nirrqpt, & - nqpt, nat, nfc2, nfc3, n_events, self_energies) + nat, nfc2, nfc3, n_events, self_energies) use omp_lib implicit none @@ -242,7 +247,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 integer, parameter :: DP = selected_real_kind(14,200) real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 - integer, intent(in) :: nirrqpt, nat, nqpt, nfc2, nfc3, n_events + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, n_events integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) real(kind=DP), intent(in) :: qgrid(3, n_events) @@ -253,7 +258,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 real(kind=DP), intent(in) :: rprim(3, 3) real(kind=DP), intent(in) :: pos(3, nat) real(kind=DP), intent(in) :: masses(nat) - real(kind=DP), intent(in) :: smear(3*nat, nqpt) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt) real(kind=DP), intent(in) :: T logical, intent(in) :: gaussian, classical complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: self_energies @@ -588,12 +593,20 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) - if(any(w2_k < 0.0_DP)) then - print*, 'Negative eigenvalue of dynamical matrix! Exit!' + if(any(w2_k < 0.0_DP) .and. .not. is_k_gamma) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_k_gamma + print*, kpt + print*, vec_dot_mat(kpt, inv(kprim)) + print*, kprim + print*, w2_k is_k_neg = .True. endif - if(any(w2_mk_mq < 0.0_DP)) then - print*, 'Negative eigenvalue of dynamical matrix! Exit!' + if(any(w2_mk_mq < 0.0_DP) .and. .not. is_mk_mq_gamma) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_mk_mq_gamma + print*, mkpt + print*, vec_dot_mat(mkpt, inv(kprim)) + print*, kprim + print*, w2_mk_mq is_mk_mq_neg = .True. endif ! print*, 'Calculated frequencies! ' @@ -654,6 +667,9 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 d3_pols, ne, 3*nat, gaussian, classical, selfnrg) ! print*, 'Got selfnrg!' self_energy = self_energy + selfnrg*dble(weights(jqpt)) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN for jqpt', jqpt + endif deallocate(ifc3, d3, d3_pols, selfnrg) deallocate(pols_k, pols_mk_mq) deallocate(kpt, mkpt) @@ -691,14 +707,14 @@ subroutine check_if_gamma(nat, q, kprim, w2_q, is_gamma) w2_q(iat) = 0.0_DP enddo else - red_q(:) = 0.0_DP - do iat = 1, 3 - red_q = red_q + q(iat)*ikprim(iat, :) - enddo + red_q(:) = vec_dot_mat(q, ikprim) + !do iat = 1, 3 + ! red_q = red_q + q(iat)*ikprim(iat, :) + !enddo do iat = 1, 3 red_q(iat) = red_q(iat) - dble(NINT(red_q(iat))) enddo - if(all(abs(red_q) < 1.0d-6)) then + if(all(abs(red_q) < 2.0d-3)) then is_gamma = .TRUE. do iat = 1, 3 w2_q(iat) = 0.0_DP @@ -710,6 +726,26 @@ subroutine check_if_gamma(nat, q, kprim, w2_q, is_gamma) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + function vec_dot_mat(v1, m1) result (v2) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + real(kind=DP),intent(in) :: m1(:,:), v1(:) + real(kind=DP) :: v2(size(v1)) + + integer :: i + + v2 = 0.0_DP + do i = 1, 3 + v2 = v2 + v1(i)*m1(i,:) + enddo + + end function vec_dot_mat + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energies) implicit none diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 24c1ef6b..7f40b32e 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -253,212 +253,45 @@ def check_degeneracy(x, tol): curr_degs.append(j) degs.append(curr_degs) return degs - -def stupid_centering_fc3(tensor3): - - rprim = tensor3.unitcell_structure.unit_cell.copy() - irprim = np.linalg.inv(rprim) - rsup = tensor3.supercell_structure.unit_cell.copy() - irsup = np.linalg.inv(rsup) - #print(rprim) - positions = tensor3.unitcell_structure.coords.copy() - xpos = np.dot(positions, np.linalg.inv(rprim)) - natom = len(xpos) - #print(xpos) - symbols = tensor3.unitcell_structure.atoms - unique_symbols = np.unique(symbols) - unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 - numbers = np.zeros(len(symbols)) - for iat in range(len(symbols)): - for jat in range(len(unique_symbols)): - if(symbols[iat] == unique_symbols[jat]): - numbers[iat] = unique_numbers[jat] - #print(numbers) - cell = (rprim, xpos, numbers) - - if(tensor3.n_R == tensor3.n_sup**2): - print('Not previously centered. Stupid centering!') - got = [False for x in range(tensor3.n_R)] - pairs = [] - # Check if it satisfies the permutation symmetry - for i in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,i].copy() - rvec3 = tensor3.r_vector3[:,i].copy() - if(np.linalg.norm(rvec2) < 1.0e-5 and np.linalg.norm(rvec3) < 1.0e-5): - pairs.append([i,i]) - got[i] = True - else: - if(not got[i]): - for j in range(i, tensor3.n_R): - if(not got[j]): - rvec21 = tensor3.r_vector2[:,j].copy() - rvec31 = tensor3.r_vector3[:,j].copy() - if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): - pairs.append([i,j]) - got[i] = True - got[j] = True - if(not np.all(got)): - for i in range(tensor3.n_R): - if(not got[i]): - print(tensor3.x_r_vector2[:,i]) - print(tensor3.x_r_vector3[:,i]) - print('') - else: - print('Found all pairs') - for ipair in range(len(pairs)): - if(pairs[ipair][0] != pairs[ipair][1]): - ip = pairs[ipair][0] - jp = pairs[ipair][1] - for i in range(3*natom): - for iat in range(natom): - for jat in range(natom): - if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): - print('Permutation symmetry failed original!') - print(tensor3.tensor[ip,i]) - print(tensor3.tensor[jp,i]) - print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) - print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) - raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) - break - new_r_vector2 = [] - new_r_vector3 = [] - new_tensor = [] - print('Finished check. Centering...') - for ir in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,ir].copy() - rvec3 = tensor3.r_vector3[:,ir].copy() - xvec2 = np.dot(rvec2, irsup) - xvec3 = np.dot(rvec3, irsup) - size2 = np.linalg.norm(rvec2) - size20 = np.linalg.norm(rvec2) - size3 = np.linalg.norm(rvec3) - size30 = np.linalg.norm(rvec3) - size = np.linalg.norm(rvec3 - rvec2) + size2 + size3 - rvec2_new = [] - rvec3_new = [] - # Find the shortest pair vectors in the mirror supercells -2 < x < 2 - for i in range(-2,3): - for j in range(-2,3): - for k in range(-2,3): - xvec21 = xvec2 + np.array([i,j,k]) - rvec21 = np.dot(xvec21, rsup) - size21 = np.linalg.norm(rvec21) - if(size21 <= size2 + 1.0e-6): - if(abs(size21 - size2) < 1.0e-6): - rvec2_new.append(rvec21.copy()) - else: - rvec2_new = [] - rvec2_new.append(rvec21.copy()) - size2 = size21 - rvec2 = rvec21.copy() - xvec31 = xvec3 + np.array([i,j,k]) - rvec31 = np.dot(xvec31, rsup) - size31 = np.linalg.norm(rvec31) - if(size31 <= size3 + 1.0e-6): - if(abs(size31 - size3) < 1.0e-6): - rvec3_new.append(rvec31.copy()) - else: - rvec3_new = [] - rvec3_new.append(rvec31.copy()) - size3 = size31 - rvec3 = rvec31.copy() - #for i1 in range(-2,3): - # for j1 in range(-2,3): - # for k1 in range(-2,3): - # xvec31 = xvec3 + np.array([i1,j1,k1]) - # rvec31 = np.dot(xvec31, rsup) - # size31 = np.linalg.norm(rvec31) - # size1 = np.linalg.norm(rvec21) + np.linalg.norm(rvec31) + np.linalg.norm(rvec31 - rvec21) - # #if(size21 < size2 and size31 < size3): - # if(size21 <= size2 and size31 <= size3): - # size2 = size21 - # size3 = size31 - # size = size1 - # rvec2 = rvec21.copy() - # rvec3 = rvec31.copy() - #print(xvec2, xvec3, size20, size30) - #print(np.dot(rvec2, irsup), np.dot(rvec3, irsup), size2, size3) - #print('') - #print(len(rvec2_new)) - #print(np.dot(rvec2_new, irprim)) - #print(len(rvec3_new)) - #print(np.dot(rvec3_new, irprim)) - #print('') - #if(len(rvec2_new) > 1 or len(rvec3_new) > 1): - # size4 = np.linalg.norm(rvec2_new[0] - rvec3_new[0]) - # rvec2 = rvec2_new[0] - # rvec3 = rvec3_new[0] - # for i in range(len(rvec2_new)): - # for j in range(len(rvec3_new)): - # if(np.linalg.norm(rvec2_new[i] - rvec3_new[j]) < size4): - # size4 = np.linalg.norm(rvec2_new[i] - rvec3_new[j]) - # rvec2 = rvec2_new[i] - # rvec3 = rvec3_new[j] - # For each pair of the shortest pairs construct another entry to tensor3 and scale it with multiplicity - for iuc in range(len(rvec2_new)): - for juc in range(len(rvec3_new)): - new_r_vector2.append(rvec2_new[iuc]) - new_r_vector3.append(rvec3_new[juc]) - new_tensor.append(tensor3.tensor[ir]/float(len(rvec2_new)*len(rvec3_new))) - #tensor3.r_vector2[:,ir] = rvec2 - #tensor3.r_vector3[:,ir] = rvec3 - #tensor3.x_r_vector2[:,ir] = np.rint(np.dot(tensor3.r_vector2[:,ir], irprim), dtype=float) - #tensor3.x_r_vector3[:,ir] = np.rint(np.dot(tensor3.r_vector3[:,ir], irprim), dtype=float) - tensor3.n_R = len(new_r_vector2) - tensor3.r_vector2 = np.array(new_r_vector2).T - tensor3.r_vector3 = np.array(new_r_vector3).T - tensor3.x_r_vector2 = np.zeros_like(tensor3.r_vector2) - tensor3.x_r_vector3 = np.zeros_like(tensor3.r_vector3) - tensor3.tensor = np.array(new_tensor) - got = [False for x in range(tensor3.n_R)] - pairs = [] - for i in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,i].copy() - rvec3 = tensor3.r_vector3[:,i].copy() - tensor3.x_r_vector2[:,i] = np.rint(np.dot(tensor3.r_vector2[:,i], irprim), dtype=float) - tensor3.x_r_vector3[:,i] = np.rint(np.dot(tensor3.r_vector3[:,i], irprim), dtype=float) - # Find pairs to check if this centering broke permutation symmetry - if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): - pairs.append([i,i]) - got[i] = True - else: - if(not got[i]): - for j in range(i, tensor3.n_R): - if(not got[j]): - rvec21 = tensor3.r_vector2[:,j].copy() - rvec31 = tensor3.r_vector3[:,j].copy() - if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): - pairs.append([i,j]) - got[i] = True - got[j] = True - if(not np.all(got)): - for i in range(tensor3.n_R): - if(not got[i]): - print(tensor3.x_r_vector2[:,i]) - print(tensor3.x_r_vector3[:,i]) - print('') + +def get_kpoints_in_path(path, nkpts, kprim): + segments = path['path'] + coords = path['point_coords'] + tot_length = 0.0 + for i in range(len(segments)): + qpt1 = coords[segments[i][1]] + qpt2 = coords[segments[i][0]] + qpt1 = np.dot(qpt1, kprim) + qpt2 = np.dot(qpt2, kprim) + tot_length += np.linalg.norm(qpt1 - qpt2) + dl = tot_length/float(nkpts) + distance = [] + kpoints = [] + for i in range(len(segments)): + qpt1 = coords[segments[i][1]] + qpt2 = coords[segments[i][0]] + qpt1 = np.dot(qpt1, kprim) + qpt2 = np.dot(qpt2, kprim) + length = np.linalg.norm(qpt1 - qpt2) + kpoints.append(qpt2) + if(i == 0): + distance.append(0.0) else: - print('Found all pairs') - for ipair in range(len(pairs)): - if(pairs[ipair][0] != pairs[ipair][1]): - ip = pairs[ipair][0] - jp = pairs[ipair][1] - for i in range(3*natom): - for iat in range(natom): - for jat in range(natom): - if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): - print('Permutation symmetry failed!') - print(tensor3.tensor[ip,i]) - print(tensor3.tensor[jp,i]) - print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) - print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) - raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) - break + distance.append(distance[-1]) + start_dist = distance[-1] + nkpts1 = np.int(np.floor(length/dl)) + for j in range(nkpts1): + newqpt = qpt2 + (qpt1 - qpt2)/float(nkpts1)*float(j + 1) + kpoints.append(newqpt) + distance.append(start_dist + np.linalg.norm(qpt1 - qpt2)/float(nkpts1)*float(j + 1)) + distance = np.array(distance) + print('k-point path taken: ') + for i in range(len(segments)): + print(segments[i], end = ' -> ') + print('') + distance /= distance[-1] + return kpoints, distance, segments - else: - print('Probably already centered! Nothing to do!') - - return tensor3 def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): #print(psutil.virtual_memory().percent) @@ -1694,6 +1527,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 # print(integrands_plus.shape) integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + #integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 kappa = np.einsum('ijk,ijl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1755,6 +1589,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. energies : the list of frequencies for which lineshapes are calculated. method : practically only determines how many times fortran routines are called. "fortran" should be much faster. + gauss_smearing : are we using Gaussian smearing as approximation for energy conservation """ start_time = time.time() @@ -1797,9 +1632,11 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) + sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) scattering_grids = [] @@ -1823,8 +1660,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - self.sigmas.T, np.zeros_like(self.sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ - self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): jkpt = self.qstar_list[ikpt][0] @@ -1848,6 +1685,135 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort ################################################################################################################################## + def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = False, kpoints = None, start_nkpts = 100): + + """ + Calculate phonon lineshapes in full Brillouin zone. + + temperature : temperature to calculate lineshapes on. + ne : Number of frequency points for the lineshapes + gauss_smearing : are we using Gaussian smearing as approximation for energy conservation + kpoints : the list of kpoints in reduced coordinates to calculate lineshapes for. + If not provided generate them using seekpath + nkpts : Number of k points along the path. Will differ from the final number of points! + """ + + start_time = time.time() + + tics = [] + if(kpoints is None): + import seekpath + rat = np.dot(self.dyn.structure.coords, np.linalg.inv(self.dyn.structure.unit_cell)) + sym = np.unique(self.dyn.structure.atoms) + nt = np.zeros(len(rat)) + for i in range(len(rat)): + for j in range(len(sym)): + if(self.dyn.structure.atoms[i] == sym[j]): + nt[i] = j + 1 + break + path = seekpath.getpaths.get_path((self.dyn.structure.unit_cell, rat, nt)) + kpoints, distances, segments = get_kpoints_in_path(path, start_nkpts, self.reciprocal_lattice) + for i in range(len(distances)): + if(i == 0): + tics.append(distances[0]) + elif(np.abs(distances[i] - distances[i-1]) < 1.0e-12): + tics.append(distances[i]) + tics.append(distances[-1]) + if(len(tics) - 1 != len(segments)): + print('Number of tics and segments does not match! Weird!') + print(len(tics), len(segments) + 1) + kpoints = np.array(kpoints) + else: + kpoints = kpoints#np.dot(kpoints, self.reciprocal_lattice) + nkpts = len(kpoints) + freqs = np.zeros((nkpts, self.nband)) + for ikpt in range(nkpts): + freqs[ikpt], _ = self.get_frequency_at_q(kpoints[ikpt]) + + maxfreq = np.amax(freqs)*2.1 + energies = np.arange(ne, dtype=float)/float(ne)*maxfreq + + lineshapes = np.zeros((nkpts, self.nband, ne)) + + irrqgrid = kpoints.T + scattering_events = np.zeros(nkpts, dtype=int) + sigmas = np.zeros((nkpts, self.nband)) + sigmas[:,:] = self.sigmas[0,0] + for ikpt in range(nkpts): + scattering_events[ikpt] = len(self.scattering_qpoints) + irrqgrid = np.asfortranarray(irrqgrid) + + scattering_grids = [] + weights = [] + for ikpt in range(nkpts): + for jkpt in range(len(self.scattering_qpoints)): + scattering_grids.append(self.scattering_qpoints[jkpt]) + weights.append(1) + num_scattering_events = len(scattering_grids) + if(sum(scattering_events) != num_scattering_events): + print('Difference in number of scattering events!') + print(sum(scattering_events), num_scattering_events) + if(sum(weights) != self.scattering_nkpt*nkpts): + print('Unexpected number of weights!') + print(sum(weights), self.scattering_nkpt*nkpts) + scattering_grids = np.asfortranarray(scattering_grids).T + weights = np.asfortranarray(weights) + + classical = False + if(self.cp_mode == 'classical'): + classical = True + + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + + for ikpt in range(nkpts): + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, kpoints[ikpt])): + for iband in range(self.nband): + if(freqs[ikpt, iband] < np.amax(self.freqs[ikpt])*1.0e-6): + curr_ls[ikpt, iband] = 0.0 + lineshapes[ikpt,:,:] = curr_ls[ikpt,:,:]*2.0 + + with open(filename, 'w+') as outfile: + outfile.write('# Path and tics: \n') + outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) + for i in range(len(segments) - 1): + if(segments[i][1] == segments[i + 1][0]): + outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) + else: + outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) + outfile.write(' ' + segments[len(segments)-1][1] + ' ' + format(tics[len(segments)], '.8f') + '\n') + outfile.write('# normalized distance energy (THz) lineshape (1/THz) \n') + for ikpt in range(nkpts): + for ie in range(ne): + outfile.write(' ' + format(distances[ikpt], '.12e')) + outfile.write(' ' + format(energies[ie]*SSCHA_TO_THZ, '.12e')) + for iband in range(self.nband): + outfile.write(' ' + format(lineshapes[ikpt,iband,ie]/SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + outfile.write('\n') + + with open(filename + '_phonons', 'w+') as outfile: + outfile.write('# Path and tics: \n') + outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) + for i in range(len(segments) - 1): + if(segments[i][1] == segments[i + 1][0]): + outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) + else: + outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) + outfile.write(' ' + segments[-1][1] + ' ' + format(tics[-1], '.8f') + '\n') + outfile.write('# normalized distance frequency (THz) \n') + for ikpt in range(nkpts): + outfile.write(' ' + format(distances[ikpt], '.12e')) + for iband in range(self.nband): + outfile.write(' ' + format(freqs[ikpt,iband]*SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + + print('Calculated SSCHA lineshapes in: ', time.time() - start_time) + + ################################################################################################################################## def write_lineshape(self, filename, curr_ls, jkpt, energies): """ @@ -2119,9 +2085,11 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering print('Calculating lifetimes in fortran, lorentzian approximation!') irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) + sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) @@ -2146,8 +2114,8 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering selfengs = thermal_conductivity.get_lf.calculate_lifetimes(irrqgrid, scattering_grids, weights, scattering_events, \ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ - self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - gauss_smearing, classical, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ + self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), sigmas.T, temperature, \ + gauss_smearing, classical, self.nirrkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor),\ num_scattering_events) for ikpt in range(self.nirrkpt): @@ -2163,9 +2131,11 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering print('Calculating lifetimes in fortran, perturbative approximation!') irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) + sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) @@ -2190,8 +2160,8 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering selfengs = thermal_conductivity.get_lf.calculate_lifetimes_perturbative(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, \ - self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), self.sigmas.T, temperature, \ - gauss_smearing, classical, self.nirrkpt, self.nkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + self.fc3.r_vector3, self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(), sigmas.T, temperature, \ + gauss_smearing, classical, self.nirrkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): for iqpt in range(len(self.qstar_list[ikpt])): From a0bc8c2baeebf5712c905a94ee83573b1879a073 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 1 Aug 2022 15:30:00 +0200 Subject: [PATCH 027/204] debug in lineshape_along_line --- cellconstructor/ThermalConductivity.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 7f40b32e..c2617af7 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1772,10 +1772,17 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec for ikpt in range(nkpts): if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, kpoints[ikpt])): for iband in range(self.nband): - if(freqs[ikpt, iband] < np.amax(self.freqs[ikpt])*1.0e-6): + if(freqs[ikpt, iband] < np.amax(freqs[ikpt])*1.0e-6): curr_ls[ikpt, iband] = 0.0 lineshapes[ikpt,:,:] = curr_ls[ikpt,:,:]*2.0 + with open('Qpoints_along_line', 'w+') as outfile: + for ikpt in range(nkpts): + qpt = np.dot(kpoints[ikpt], np.linalg.inv(self.reciprocal_lattice)) + for i in range(3): + outfile.write(3*' ' + format(qpt[i], '.12f')) + outfile.write('\n') + with open(filename, 'w+') as outfile: outfile.write('# Path and tics: \n') outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) From 755e0d7f4bb26d9b0d134945809d72f0311e877d Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 2 Aug 2022 16:17:44 +0200 Subject: [PATCH 028/204] debug along_line again --- FModules/get_lf.f90 | 12 +++++++++++- cellconstructor/ThermalConductivity.py | 6 +++--- 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 4b22b9c8..4073f39e 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -596,14 +596,18 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 if(any(w2_k < 0.0_DP) .and. .not. is_k_gamma) then print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_k_gamma print*, kpt + print*, vec_dot_mat(qpt, inv(kprim)) print*, vec_dot_mat(kpt, inv(kprim)) + print*, vec_dot_mat(mkpt, inv(kprim)) print*, kprim print*, w2_k is_k_neg = .True. endif if(any(w2_mk_mq < 0.0_DP) .and. .not. is_mk_mq_gamma) then - print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_mk_mq_gamma + print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_mk_mq_gamma, 'mk_mq_gamma' print*, mkpt + print*, vec_dot_mat(qpt, inv(kprim)) + print*, vec_dot_mat(kpt, inv(kprim)) print*, vec_dot_mat(mkpt, inv(kprim)) print*, kprim print*, w2_mk_mq @@ -675,6 +679,12 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) deallocate(freqs_array) + else + deallocate(ifc3, d3, d3_pols, selfnrg) + deallocate(pols_k, pols_mk_mq) + deallocate(kpt, mkpt) + deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) + deallocate(freqs_array) endif enddo !$OMP END PARALLEL DO diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index c2617af7..98343e98 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1557,7 +1557,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 - integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi kappa_diag = np.einsum('ijjk,ijjl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1747,7 +1747,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec weights = [] for ikpt in range(nkpts): for jkpt in range(len(self.scattering_qpoints)): - scattering_grids.append(self.scattering_qpoints[jkpt]) + scattering_grids.append(self.scattering_k_points[jkpt]) weights.append(1) num_scattering_events = len(scattering_grids) if(sum(scattering_events) != num_scattering_events): @@ -1929,7 +1929,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smear if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband + 1, self.nband): if(self.freqs[iqpt, jband] != 0.0): - vel_fact = np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + vel_fact = 1.0#np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*vel_fact**2/\ self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) From fd0308464c13040dd61a75f0501b68a7283c6e78 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 8 Aug 2022 11:30:50 +0200 Subject: [PATCH 029/204] adding different lineshape definition --- FModules/get_lf.f90 | 36 +++++++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 4073f39e..9c785d3a 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -108,7 +108,8 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ endif endif - call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + !call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) do i = 1, 3*nat if(w_q(i) .ne. 0.0_DP) then @@ -130,6 +131,39 @@ end subroutine calculate_lineshapes !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nat, ne + real(kind=DP), intent(in) :: w_q(3*nat), energies(ne) + complex(kind=DP), intent(in) :: self_energy(ne, 3*nat) + real(kind=DP), intent(inout) :: lineshape(ne, 3*nat) + + integer :: iband, ie + real(kind = DP) :: a, b + + lineshape(:,:) = 0.0_DP + do iband = 1, 3*nat + if(w_q(iband) .gt. 0.0_DP) then + do ie = 2, ne + a = (energies(ie)**2 - dble(self_energy(ie, iband)) - w_q(iband)**2) + b = aimag(self_energy(ie, iband)) + if(a .ne. 0.0_DP .and. b .ne. 0.0_DP) then + lineshape(ie, iband) = -aimag(self_energy(ie, iband))/(a**2+b**2) + endif + enddo + lineshape(:, iband) = lineshape(:, iband)*w_q(iband)/PI + endif + enddo + + end subroutine calculate_correlation_function + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, T, gaussian, & classical, nirrqpt, nat, nfc2, nfc3, n_events, self_energies) From e2a9051730bea1a3077b1bf93622f7e27d5d35fa Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 10 Aug 2022 10:55:33 +0200 Subject: [PATCH 030/204] Small bug in GK approach --- FModules/get_lf.f90 | 4 ++-- cellconstructor/ThermalConductivity.py | 26 +++++++++++++++----------- 2 files changed, 17 insertions(+), 13 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 9c785d3a..f9909501 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -108,8 +108,8 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ endif endif - !call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) - call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) + call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + !call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) do i = 1, 3*nat if(w_q(i) .ne. 0.0_DP) then diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 98343e98..30dcc652 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1522,13 +1522,15 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) kappa = 0.0 exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + #integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + integrands_plus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 exponents = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + integrands_minus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 # print(integrands_plus.shape) integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 #integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa = np.einsum('ijk,ijl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1554,24 +1556,26 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) kappa_diag = np.zeros((3,3)) exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 + #integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 + integrands_plus = self.lineshapes[ls_key]**2*exponents_plus/(exponents_plus - 1.0)**2 exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 + #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 + integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi - kappa_diag = np.einsum('ijjk,ijjl,ij->kl', self.gvels, self.gvels, integrals)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi kappa_nondiag = np.zeros_like(kappa_diag) for iqpt in range(self.nkpt): - for iband in range(self.nband): + for iband in range(self.nband-1): if(self.freqs[iqpt, iband] != 0.0): - for jband in range(self.nband): + for jband in range(iband, self.nband): if(iband != jband and self.freqs[iqpt, jband] != 0.0): - integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*energies**2*exponents_plus/(exponents_plus - 1.0)**2 - integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*energies**2*exponents_minus/(exponents_minus - 1.0)**2 + integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 + integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]**2*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])\ + kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])\ *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag += kappa_nondiag.T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi From 645f2ea615d1965efb7d3914bd73a97532ed53e7 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 11 Aug 2022 12:42:10 +0200 Subject: [PATCH 031/204] Added Isaeva definition! --- cellconstructor/ThermalConductivity.py | 65 +++++++++++++++++++++++++- 1 file changed, 64 insertions(+), 1 deletion(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 30dcc652..f14a3c42 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -190,7 +190,19 @@ def heat_capacity(freqs, temperature, hbar1, kb1, cp_mode = 'quantum'): return 0.0 elif(cp_mode == 'classical'): return kb1 + + #################################################################################################################################### +def bose_einstein(freqs, temperature, hbar1, kb1, cp_mode = 'quantum'): + + if(cp_mode == 'quantum'): + if(freqs > 0.0): + x1 = np.exp(hbar1*freqs/kb1/temperature) + return 1.0/(x1-1.0) + else: + return 0.0 + elif(cp_mode == 'classical'): + return kb1/temperature ##################################################################################################################################### @@ -960,6 +972,7 @@ def load(self, filename): elif('lineshapes' in key): temp = key.split('_')[-1] if(temp not in self.lineshapes.keys()): + print('Reading') self.lineshapes[temp] = np.zeros((self.nkpt, self.nband, ne)) self.lineshapes[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) @@ -1937,7 +1950,57 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smear kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*vel_fact**2/\ self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) - kappa_nondiag = 2.0*kappa_nondiag*np.sqrt(AU*MASS_RY_TO_UMA*BOHR_TO_ANGSTROM**2*1.0e-20/RY_TO_J) + kappa_nondiag = 2.0*kappa_nondiag/SSCHA_TO_THZ/1.0e12 + + kappa_diag += kappa_diag.T + kappa_nondiag += kappa_nondiag.T + kappa_diag = kappa_diag/2.0*SSCHA_TO_MS**2#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_nondiag = kappa_nondiag/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + + return kappa_diag, kappa_nondiag + + ################################################################################################################################################################################ + + def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + + """ + Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Communications volume 10, Article number: 3853 (2019)). + Quite slow! + + """ + + lf_key = format(temperature, '.1f') + cp_key = format(temperature, '.1f') + if(lf_key in self.lifetimes.keys()): + print('Lifetimes for this temperature have already been calculated. Continuing ...') + else: + self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + if(cp_key in self.cp.keys()): + print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') + else: + self.get_heat_capacity(temperature) + scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) +# scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) + if(write_lifetimes): + self.write_transport_properties_to_file(temperature, isotope_scattering) + kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + + pops = np.zeros_like(self.freqs) + for iqpt in range(self.nkpt): + for iband in range(self.nband): + pops[iqpt, iband] = bose_einstein(self.freqs[iqpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = self.cp_mode) + + kappa_nondiag = np.zeros_like(kappa_diag) + for iqpt in range(self.nkpt): + for iband in range(self.nband - 1): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(iband + 1, self.nband): + if(self.freqs[iqpt, jband] != 0.0): + kappa_nondiag += self.freqs[iqpt, iband]*self.freqs[iqpt, jband]*(pops[iqpt, iband] - pops[iqpt, jband])/(self.freqs[iqpt, jband] - self.freqs[iqpt, iband])*\ + np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ + ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) + + kappa_nondiag = 2.0*kappa_nondiag*HPLANCK/temperature kappa_diag += kappa_diag.T kappa_nondiag += kappa_nondiag.T From d0d2e6ccc2e96d8c3229fb838972d16505c14dd1 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 12 Aug 2022 10:06:30 +0200 Subject: [PATCH 032/204] ismall changes to velocities! --- cellconstructor/ThermalConductivity.py | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index f14a3c42..6eb38199 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1587,7 +1587,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga if(iband != jband and self.freqs[iqpt, jband] != 0.0): integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 - integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])\ *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag += kappa_nondiag.T @@ -1946,7 +1946,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smear if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband + 1, self.nband): if(self.freqs[iqpt, jband] != 0.0): - vel_fact = 1.0#np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + vel_fact = np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*vel_fact**2/\ self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) @@ -2371,11 +2371,11 @@ def get_group_velocity(self, q, freqs, eigvecs): for icart in range(3): auxfc = np.einsum('ijk,i->ijk', self.force_constants, self.ruc[:,icart])*complex(0.0, 1.0) ddynmat = np.einsum('ijk,i->jk', auxfc, exponents) * mm_inv_mat - for iat in range(len(uc_positions)): - for jat in range(len(uc_positions)): - if(iat != jat): - extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi - ddynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + #for iat in range(len(uc_positions)): + # for jat in range(len(uc_positions)): + # if(iat != jat): + # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi + # ddynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) if(is_q_gamma): if(self.off_diag): for iband in range(self.nband): @@ -2517,11 +2517,11 @@ def get_frequency_at_q(self, q): phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi exponents = np.exp(1j*phases) dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat - for iat in range(len(uc_positions)): - for jat in range(len(uc_positions)): - if(iat != jat): - extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi - dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + #for iat in range(len(uc_positions)): + # for jat in range(len(uc_positions)): + # if(iat != jat): + # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi + # dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) dynmat = (dynmat + dynmat.conj().T)/2.0 w2_q, pols_q = np.linalg.eigh(dynmat) is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) From 6d2e6841bf27e4ea18da9c18443e18da98c96f09 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 16 Aug 2022 09:12:11 +0200 Subject: [PATCH 033/204] Self-consistent solution for phonon lifetimes and shifts --- FModules/get_lf.f90 | 179 ++++++++++++++++++++++++- cellconstructor/ThermalConductivity.py | 97 ++++++++++++-- 2 files changed, 266 insertions(+), 10 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index f9909501..d5b49a28 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -131,6 +131,183 @@ end subroutine calculate_lineshapes !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & + classical, energies, ne, nirrqpt, nat, nfc2, nfc3, n_events, selfengs) + + use omp_lib + use third_order_cond + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, ne, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat), energies(ne) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt), smear_id(3*nat, nirrqpt) + real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian, classical + complex(kind=DP), dimension(nirrqpt, 3*nat), intent(out) :: selfengs + + integer :: iqpt, i, jqpt, tot_qpt, prev_events, nthreads + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q, tau, omega + complex(kind=DP), allocatable, dimension(:, :) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + + selfengs(:,:) = complex(0.0_DP,0.0_DP) + kprim = transpose(inv(rprim)) + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif +! print*, 'Got parallelize' + + !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, tau, omega) & + !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & + !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, selfengs, & + !$OMP irrqgrid, qgrid, weights, gaussian, classical) + do iqpt = 1, nirrqpt + allocate(self_energy(ne, 3*nat)) +! print*, iqpt + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix!' + w_neg_freqs = .True. + endif +! print*, 'Interpolate frequency' + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:,:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo +! print*, 'Got grids' + call calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & + nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & + energies, .not. parallelize, gaussian, classical, self_energy) + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in self_energy' + endif + if(gaussian) then + call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in Kramers Kronig' + endif + endif + tau(:) = 0.0_DP + omega(:) = 0.0_DP + call solve_selfconsistent_equation(ne, 3*nat, w_q, self_energy, energies, tau, omega) + + do i = 1, 3*nat + if(w_q(i) .ne. 0.0_DP) then + selfengs(iqpt, i) = complex(omega(i), tau(i)) + else + selfengs(iqpt, i) = complex(0.0_DP, 0.0_DP) + endif + enddo + else + selfengs(iqpt, i) = complex(0.0_DP, 0.0_DP) + endif + deallocate(self_energy) + + enddo + !$OMP END PARALLEL DO + + end subroutine calculate_lifetimes_selfconsistently + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine solve_selfconsistent_equation(ne, nband, w_q, self_energy, energies, tau, omega) + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nband, ne + real(kind=DP), intent(in) :: w_q(nband), energies(ne) + complex(kind=DP), intent(in) :: self_energy(ne, nband) + real(kind=DP), intent(inout) :: tau(nband), omega(nband) + + integer :: iband, ie, ie0 + real(kind=DP) :: curr_freq, prev_freq, d_freq, den, rew, imw + + den = energies(2) - energies(1) + do iband = 1, nband + if(w_q(iband) > 0.0_DP) then + curr_freq = w_q(iband) + d_freq = curr_freq + do while(d_freq > den) + prev_freq = curr_freq + do ie = 2, ne + if(curr_freq - energies(ie) < 0.0_DP .and. curr_freq - energies(ie-1) > 0.0_DP) then + ie0 = ie + EXIT + endif + enddo + rew = dble(self_energy(ie0-1, iband)) + (curr_freq - energies(ie-1))*& + (dble(self_energy(ie0,iband)) - dble(self_energy(ie0-1, iband)))/den + curr_freq = sqrt(w_q(iband)**2 + rew) + d_freq = curr_freq - prev_freq + enddo + omega(iband) = curr_freq + do ie = 2, ne + if(omega(iband) - energies(ie) < 0.0_DP .and. omega(iband) - energies(ie-1) > 0.0_DP) then + ie0 = ie + EXIT + endif + enddo + imw = aimag(self_energy(ie0-1, iband)) + (omega(iband) - energies(ie-1))*& + (aimag(self_energy(ie0,iband)) - aimag(self_energy(ie0-1, iband)))/den + tau(iband) = imw/2.0_DP/w_q(iband) + else + omega(iband) = 0.0_DP + tau(iband) = 0.0_DP + endif + enddo + + end subroutine solve_selfconsistent_equation + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) implicit none @@ -817,7 +994,7 @@ subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energi rse = rse + aimag(self_energy(j, iband))*(diff + suma)*(energies(2) - energies(1))/PI endif enddo - self_energy(i, iband) = cmplx(rse, aimag(self_energy(i, iband))) + self_energy(i, iband) = complex(rse, aimag(self_energy(i, iband))) enddo enddo diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 6eb38199..e6e75b06 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1408,8 +1408,9 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = gauss_smearing : If true will use the Gaussian function to satisfy energy conservation insted of Lorentzian lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. - ne : Number of frequency points to calculate phonon lineshapes on. Less anharmonic materials \ - and lower temperatures will need more points. + ne : Number of frequency points to calculate phonon lineshapes on in case of GK. \ + Number of frequency points to solve self-consistent equation on in case of SRTA. \ + Less anharmonic materials and lower temperatures will need more points (in case of GK). kappa_filename : Name of the file to write the results to. """ @@ -1450,7 +1451,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): if(not self.off_diag): - kappa = self.calculate_kappa_srta_diag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) + kappa = self.calculate_kappa_srta_diag(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes= isotopes, lf_method = lf_method) kappa = kappa/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): @@ -1461,7 +1462,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -1700,6 +1701,79 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort print('Calculated SSCHA lineshapes in: ', time.time() - start_time) + ################################################################################################################################# + + def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False): + + """ + Calculate phonon lifetimes in full Brillouin zone self-consistently. + + temperature : temperature to calculate lineshapes on. + write_lifetimes : Boolean parameter to write phonon lifetimes as they are being calculated. + energies : the list of frequencies for which lineshapes are calculated. + gauss_smearing : are we using Gaussian smearing as approximation for energy conservation + """ + + start_time = time.time() + if(self.delta_omega == 0.0 and not 'energies' in locals()): + self.delta_omega = np.amax(self.freqs)*2.0/float(ne) + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + elif(self.delta_omega == 0.0 and energies is not None): + self.delta_omega = energies[1] - energies[0] + lf_key = format(temperature, '.1f') + + lifetimes = np.zeros((self.nkpt, self.nband)) + shifts = np.zeros_like(lifetimes) + if(not self.set_up_scattering_grids): + #if(gauss_smearing): + # self.set_scattering_grids_simple() + #else: + self.set_scattering_grids_fortran() + + irrqgrid = np.zeros((3, self.nirrkpt)) + scattering_events = np.zeros(self.nirrkpt, dtype=int) + sigmas = np.zeros((self.nirrkpt, self.nband)) + for ikpt in range(self.nirrkpt): + irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + scattering_events[ikpt] = len(self.scattering_grids[ikpt]) + sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] + irrqgrid = np.asfortranarray(irrqgrid) + + scattering_grids = [] + weights = [] + for ikpt in range(self.nirrkpt): + for jkpt in range(len(self.scattering_grids[ikpt])): + scattering_grids.append(self.scattering_grids[ikpt][jkpt]) + weights.append(self.scattering_weights[ikpt][jkpt]) + num_scattering_events = len(scattering_grids) + if(sum(scattering_events) != num_scattering_events): + print('Difference in number of scattering events!') + if(sum(weights) != self.scattering_nkpt*self.nirrkpt): + print('Unexpected number of weights!') + scattering_grids = np.asfortranarray(scattering_grids).T + weights = np.asfortranarray(weights) + + classical = False + if(self.cp_mode == 'classical'): + classical = True + + selfengs = thermal_conductivity.get_lf.calculate_lifetimes_selfconsistently(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + + for ikpt in range(self.nirrkpt): + for iqpt in range(len(self.qstar_list[ikpt])): + jqpt = self.qstar_list[ikpt][iqpt] + lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 + shifts[jqpt,:] = selfengs[ikpt].real + + self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + self.freqs_shifts[lf_key] = shifts + + print('Calculated SSCHA lifetimes in: ', time.time() - start_time) + ################################################################################################################################## def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = False, kpoints = None, start_nkpts = 100): @@ -1885,7 +1959,7 @@ def get_heat_capacity(self, temperature): ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1898,7 +1972,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing print('Lifetimes for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon lifetimes for ' + format(temperature, '.1f') + ' K temperature!') - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, ne, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -1916,7 +1990,7 @@ def calculate_kappa_srta_diag(self, temperature, write_lifetimes, gauss_smearing ################################################################################################################################## - def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Physics volume 15, pages 809–813 (2019)). @@ -1929,7 +2003,7 @@ def calculate_kappa_srta_offdiag(self, temperature, write_lifetimes, gauss_smear if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, ne, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -2081,11 +2155,12 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): #################################################################################################################################### - def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): + def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): """ Get phonon lifetimes in the full Brillouin zone at temperature. + ne : Number of frequencies used in self-consistent solution. gauss_smearing : If true will use the Gaussian function to satisfy conservation laws, instead Lorentzian (only fortran) isotope_scattering : If true will calculate the scattering rates due to isotope concentration isotopes : The relative concentration and masses of isotopes @@ -2094,6 +2169,7 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering LA/P : Approximation used for the lifetimes. LA means one shot approximation defined in J. Phys.: Condens. Matter 33 363001 . Default value. P means perturbative approximation. The one used by most other codes! + SC : Solve for lifetimes and frequency shifts self-consistently! """ if(not self.set_up_scattering_grids): @@ -2246,6 +2322,9 @@ def get_lifetimes(self, temperature, gauss_smearing = False, isotope_scattering self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) self.freqs_shifts[lf_key] = shifts + elif(method == 'SC'): + self.get_lifetimes_selfconsistently(temperature, ne, gauss_smearing = gauss_smearing) + else: print('Unrecognized method! Exit!') raise RuntimeError('No such method for calculating phonon lifetimes!') From 3aa12d231375e085773f0780e573c532c480ed96 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 30 Aug 2022 12:57:00 +0200 Subject: [PATCH 034/204] Bug found in work_full_dynamic_correction_along_path_multiprocessing --- cellconstructor/Spectral.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ebb65f22..4552e606 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1254,6 +1254,8 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 diag_approx,nsm,smear_id_cm,smear_cm,filename_sp , x_length): print("iq=",iq) + + spectralf = np.zeros( (ne, nsm), dtype = np.float64 ) spectralf[:, :] = get_full_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), smear_id, smear, energies, T, static_limit, notransl , From 9296fb487a97dc175eff8e93688780f371907d69 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 30 Aug 2022 13:02:53 +0200 Subject: [PATCH 035/204] Bug fixed --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 4552e606..03e7565a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1255,7 +1255,7 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 x_length): print("iq=",iq) - spectralf = np.zeros( (ne, nsm), dtype = np.float64 ) + spectralf = np.zeros( (energies.shape[0], nsm), dtype = np.float64 ) spectralf[:, :] = get_full_dynamic_bubble(tensor2, tensor3, k_grid, np.array(q), smear_id, smear, energies, T, static_limit, notransl , From 40a7ae0c5d6ad076865f87cafe521453f07aac0f Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 5 Sep 2022 14:45:59 +0200 Subject: [PATCH 036/204] Recheck --- cellconstructor/ThermalConductivity.py | 12 ++++++++---- 1 file changed, 8 insertions(+), 4 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index e6e75b06..c62e6bd4 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -7,6 +7,7 @@ import numpy as np import os, sys import scipy, scipy.optimize +from scipy import integrate import h5py import psutil @@ -1542,8 +1543,9 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 integrands_minus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 # print(integrands_plus.shape) - integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - #integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 + #integrals = (integrate.simps(integrands_plus, axis = len(integrands_plus.shape) - 1) + integrate.simps(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1718,6 +1720,8 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False if(self.delta_omega == 0.0 and not 'energies' in locals()): self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + elif(self.delta_omega != 0.0 and not 'energies' in locals()): + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega elif(self.delta_omega == 0.0 and energies is not None): self.delta_omega = energies[1] - energies[0] lf_key = format(temperature, '.1f') @@ -1776,7 +1780,7 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False ################################################################################################################################## - def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = False, kpoints = None, start_nkpts = 100): + def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, kpoints = None, start_nkpts = 100): """ Calculate phonon lineshapes in full Brillouin zone. @@ -2069,7 +2073,7 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gaus for iband in range(self.nband - 1): if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband + 1, self.nband): - if(self.freqs[iqpt, jband] != 0.0): + if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] - self.freqs[iqpt, iband] != 0.0): kappa_nondiag += self.freqs[iqpt, iband]*self.freqs[iqpt, jband]*(pops[iqpt, iband] - pops[iqpt, jband])/(self.freqs[iqpt, jband] - self.freqs[iqpt, iband])*\ np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) From c4a21740d17db7aaa00f7e80cc72fb4c462f1851 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 15 Sep 2022 07:47:41 +0200 Subject: [PATCH 037/204] added finite difference group velocities --- cellconstructor/ThermalConductivity.py | 191 ++++++++++++++++++------- 1 file changed, 136 insertions(+), 55 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index c62e6bd4..58094109 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -241,31 +241,31 @@ def same_vector(vec1, vec2, cell): break return res - ###################################################################################################################################### +###################################################################################################################################### - def check_degeneracy(x, tol): +def check_degeneracy(x, tol): - """ + """ - Simple check if there are degenerate phonon modes for a given k - point. + Simple check if there are degenerate phonon modes for a given k - point. - x - frequencies at the given k - point - tol - tolerance to be satisfied + x - frequencies at the given k - point + tol - tolerance to be satisfied - """ + """ - x1 = x.copy() - x1 = x1.tolist() - degs = [] - for i in range(len(x1)): - if(not any(i in sl for sl in degs)): - curr_degs = [] - curr_degs.append(i) - for j in range(i+1, len(x1)): - if(np.abs(x1[i]-x1[j]) < tol): - curr_degs.append(j) - degs.append(curr_degs) - return degs + x1 = x.copy() + x1 = x1.tolist() + degs = [] + for i in range(len(x1)): + if(not any(i in sl for sl in degs)): + curr_degs = [] + curr_degs.append(i) + for j in range(i+1, len(x1)): + if(np.abs(x1[i]-x1[j]) < tol): + curr_degs.append(j) + degs.append(curr_degs) + return degs def get_kpoints_in_path(path, nkpts, kprim): segments = path['path'] @@ -730,6 +730,12 @@ def apply_permutation_symmetry(tensor3, pairs): tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] = (tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] + tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T)/2.0 tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)] = tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)].T +def rotate_eigenvectors(ddm, eigs): + + _, eigvecs = np.linalg.eigh(np.dot(eigs.conj(), np.dot(ddm, eigs.T))) + rot_eigvecs = np.dot(eigvecs.T, eigs) + + return rot_eigvecs class ThermalConductivity: @@ -2349,8 +2355,9 @@ def setup_harmonic_properties(self, smearing_value = 0.00005): for ikpt, kpt in enumerate(self.k_points): self.freqs[ikpt], self.eigvecs[ikpt] = self.get_frequency_at_q(kpt) self.gvels[ikpt] = self.get_group_velocity(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) + #self.gvels[ikpt] = self.get_group_velocity_finite_difference(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) - self.symmetrize_group_velocities_over_star() + #self.symmetrize_group_velocities_over_star() #self.check_group_velocities() #self.check_frequencies() self.setup_smearings(smearing_value) @@ -2437,6 +2444,7 @@ def get_group_velocity(self, q, freqs, eigvecs): """ uc_positions = self.dyn.structure.coords.copy() + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) if(self.off_diag): tmp_gvel = np.zeros((self.nband, self.nband, 3)) @@ -2444,41 +2452,52 @@ def get_group_velocity(self, q, freqs, eigvecs): else: tmp_gvel = np.zeros((self.nband, 3)) gvel = np.zeros((self.nband, 3)) - #rq = np.dot(q, self.reciprocal_lattice) - phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi - exponents = np.exp(1j*phases) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat + degs = check_degeneracy(freqs, np.amax(freqs)*1.0e-8) + for icart in range(3): - auxfc = np.einsum('ijk,i->ijk', self.force_constants, self.ruc[:,icart])*complex(0.0, 1.0) - ddynmat = np.einsum('ijk,i->jk', auxfc, exponents) * mm_inv_mat - #for iat in range(len(uc_positions)): - # for jat in range(len(uc_positions)): - # if(iat != jat): - # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi - # ddynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + auxfc = np.zeros_like(self.force_constants[0], dtype = complex) + for iuc in range(len(self.force_constants)): + for iat in range(len(uc_positions)): + for jat in range(len(uc_positions)): + ruc = -self.ruc[iuc] + uc_positions[iat] - uc_positions[jat] + phase = np.dot(ruc, q)*2.0*np.pi + auxfc[3*iat:3*(iat+1),3*jat:3*(jat+1)] += complex(0.0,1.0)*ruc[icart]*self.force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) + ddynmat = auxfc * mm_inv_mat + if(icart == 0): + dirdynmat = ddynmat.copy() + rot_eigvecs = np.zeros_like(eigvecs) + for ideg, deg in enumerate(degs): + rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) if(is_q_gamma): if(self.off_diag): for iband in range(self.nband): if(freqs[iband] != 0.0): for jband in range(self.nband): if(freqs[jband] != 0.0): - gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) else: for iband in range(self.nband): if(freqs[iband] != 0.0): - tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) else: if(self.off_diag): for iband in range(self.nband): for jband in range(self.nband): - tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) else: for iband in range(self.nband): - tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + if(np.any(np.isnan(tmp_gvel))): + raise RuntimeError('NaN is group velocity matrix!') gvel = self.symmetrize_group_velocity(tmp_gvel, q) return gvel @@ -2486,6 +2505,71 @@ def get_group_velocity(self, q, freqs, eigvecs): ################################################################################################################################## + def get_group_velocity_finite_difference(self, q, freqs, eigvecs): + + """ + Calculate group velocity. Using analytical formula. + + q : wave vector in real space (without 2pi factor) + freqs : frequencies for this wave vector + eigvecs : eigenvectors for this wave vector + + """ + + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) + if(self.off_diag): + tmp_gvel = np.zeros((self.nband, self.nband, 3)) + gvel = np.zeros((self.nband, self.nband, 3)) + else: + tmp_gvel = np.zeros((self.nband, 3)) + gvel = np.zeros((self.nband, 3)) + + degs = check_degeneracy(freqs, np.amax(freqs)*1.0e-8) + + for icart in range(3): + dynmat0 = self.get_dynamical_matrix(q) + dq = np.zeros_like(q) + dq[icart] = np.sum(np.linalg.norm(self.reciprocal_lattice[:,icart]))/1000.0 + q1 = q + dq + dynmat1 = self.get_dynamical_matrix(q1) + q2 = q - dq + dynmat2 = self.get_dynamical_matrix(q2) + ddynmat = (dynmat1 - dynmat2)/np.linalg.norm(dq)/2.0/2.0/np.pi + if(icart == 0): + dirdynmat = ddynmat.copy() + rot_eigvecs = np.zeros_like(eigvecs) + for ideg, deg in enumerate(degs): + rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) + if(is_q_gamma): + if(self.off_diag): + for iband in range(self.nband): + if(freqs[iband] != 0.0): + for jband in range(self.nband): + if(freqs[jband] != 0.0): + #gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + else: + for iband in range(self.nband): + if(freqs[iband] != 0.0): + # tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + else: + if(self.off_diag): + for iband in range(self.nband): + for jband in range(self.nband): + #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + else: + for iband in range(self.nband): + #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + + gvel = self.symmetrize_group_velocity(tmp_gvel, q) + + return gvel + + ################################################################################################################################## + def symmetrize_group_velocity(self, vels, q): """ @@ -2588,24 +2672,7 @@ def get_frequency_at_q(self, q): """ - uc_positions = self.dyn.structure.coords.copy() - #uc_positions = np.dot(uc_positions, np.linalg.inv(self.dyn.structure.unit_cell)) - #uc_positions -= np.rint(uc_positions) - #uc_positions = np.dot(uc_positions, self.dyn.structure.unit_cell) - - m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() - mm_mat = np.sqrt(np.outer(m, m)) - mm_inv_mat = 1.0 / mm_mat - #rq = np.dot(q, self.reciprocal_lattice) - phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi - exponents = np.exp(1j*phases) - dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat - #for iat in range(len(uc_positions)): - # for jat in range(len(uc_positions)): - # if(iat != jat): - # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi - # dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) - dynmat = (dynmat + dynmat.conj().T)/2.0 + dynmat = self.get_dynamical_matrix(q) w2_q, pols_q = np.linalg.eigh(dynmat) is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) if(is_q_gamma): @@ -2638,9 +2705,23 @@ def get_dynamical_matrix(self, q): m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat - phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi - exponents = np.exp(1j*phases) - dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat + dynmat = np.zeros_like(self.force_constants[0], dtype = complex) + #phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi + #exponents = np.exp(1j*phases) + #dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat + #for iat in range(len(uc_positions)): + # for jat in range(len(uc_positions)): + # if(iat != jat): + # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi + # dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) + for ir in range(len(self.ruc)): + for iat in range(len(uc_positions)): + for jat in range(len(uc_positions)): + r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] + phase = np.dot(r, q)*2.0*np.pi + dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) + dynmat = dynmat*mm_inv_mat + dynmat = (dynmat + dynmat.conj().T)/2.0 return dynmat From bece15ae1c55bc5cbff3378dc671966289e6c701 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 16 Sep 2022 15:23:27 +0200 Subject: [PATCH 038/204] Added different definitions of group velocities! --- cellconstructor/ThermalConductivity.py | 330 +++++++++++++++++-------- 1 file changed, 225 insertions(+), 105 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 58094109..f01bbc0c 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -802,9 +802,9 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): - self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) + self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) else: - self.gvels = np.zeros((self.nkpt, self.nband, 3)) + self.gvels = np.zeros((self.nkpt, self.nband, 3), dtype = complex) self.sigmas = np.zeros_like(self.freqs) # Lifetimes, frequency shifts, lineshapes, heat_capacities and thermal conductivities are stored in dictionaries # Dictionary key is the temperature at which property is calculated on @@ -937,9 +937,9 @@ def load(self, filename): self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): - self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) + self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) else: - self.gvels = np.zeros((self.nkpt, self.nband, 3)) + self.gvels = np.zeros((self.nkpt, self.nband, 3), dtype = complex) self.sigmas = np.zeros_like(self.freqs) self.irr_k_points = [] @@ -1270,7 +1270,7 @@ def setup_smearings(self, smearing_value = 0.00005): """ if(self.smearing_type == 'adaptive'): - if(np.all(self.freqs == 0.0) or np.all(self.gvels == 0.0)): + if(np.all(self.freqs == 0.0) or np.all(self.gvels.real == 0.0)): print('Harmonic properties are all zero! Try reruning the harmonic calculation! ') return 1 delta_q = 0.0 @@ -1360,9 +1360,9 @@ def calc_spectral_kappa_gk_diag(self, temperature): integrands = (integrands_plus + integrands_minus) if(self.off_diag): - spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels.conj(), self.gvels,integrands).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 else: - spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels.conj(), self.gvels,integrands).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 spec_kappa = spec_kappa*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*self.delta_omega print('Total kappa is: ', np.diag(tot_kappa)) @@ -1390,9 +1390,9 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): for iband in range(self.nband): weight = gaussian(energies[ien], self.freqs[iqpt, iband], self.sigmas[iqpt, iband]) if(self.off_diag): - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband], self.gvels[iqpt,iband, iband]) + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband].conj(), self.gvels[iqpt,iband, iband]).real else: - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband], self.gvels[iqpt,iband]) + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband].conj(), self.gvels[iqpt,iband]).real spec_kappa = spec_kappa*SSCHA_TO_MS**2/self.volume/float(self.nkpt)*1.0e30#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*delta_en print('Total kappa is: ', np.diag(tot_kappa)) @@ -1469,6 +1469,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: + #kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag_isaeva(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 @@ -1552,7 +1553,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 #integrals = (integrate.simps(integrands_plus, axis = len(integrands_plus.shape) - 1) + integrate.simps(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1584,7 +1585,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi - kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1597,7 +1598,8 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 - kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])\ + kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ + np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real\ *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag += kappa_nondiag.T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1992,7 +1994,7 @@ def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smea if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real kappa += kappa.T kappa = kappa/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 @@ -2022,7 +2024,7 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s # scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real kappa_nondiag = np.zeros_like(kappa_diag) for iqpt in range(self.nkpt): @@ -2030,10 +2032,13 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband + 1, self.nband): if(self.freqs[iqpt, jband] != 0.0): - vel_fact = np.sqrt(2.0*self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al - kappa_nondiag += (self.freqs[iqpt, iband] + self.freqs[iqpt, jband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])*\ - (self.freqs[iqpt, jband]*self.cp[cp_key][iqpt, iband] + self.freqs[iqpt, iband]*self.cp[cp_key][iqpt, jband])*np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*vel_fact**2/\ - self.freqs[iqpt,iband]/self.freqs[iqpt, jband]/2.0/(4.0*(self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + a1 = (self.freqs[iqpt, jband] + self.freqs[iqpt, iband])/4.0 + a2 = self.cp[cp_key][iqpt, iband]/self.freqs[iqpt, iband] + self.cp[cp_key][iqpt, jband]/self.freqs[iqpt, jband] + a3 = 0.5*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband]) + a4 = (self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2/4.0 + kappa_nondiag += a1*a2*a3/a4*np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real*vel_fact**2 + kappa_nondiag = 2.0*kappa_nondiag/SSCHA_TO_THZ/1.0e12 kappa_diag += kappa_diag.T @@ -2045,7 +2050,7 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s ################################################################################################################################################################################ - def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_offdiag_isaeva(self, temperature, ne, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculates both diagonal and off diagonal contribution to the lattice thermal conductivity (Nature Communications volume 10, Article number: 3853 (2019)). @@ -2058,7 +2063,7 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gaus if(lf_key in self.lifetimes.keys()): print('Lifetimes for this temperature have already been calculated. Continuing ...') else: - self.get_lifetimes(temperature, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) + self.get_lifetimes(temperature, ne, gauss_smearing = gauss_smearing, isotope_scattering = isotope_scattering, isotopes = isotopes, method = lf_method) if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: @@ -2067,7 +2072,7 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gaus # scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels,self.gvels,self.lifetimes[lf_key]) + kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real pops = np.zeros_like(self.freqs) for iqpt in range(self.nkpt): @@ -2081,7 +2086,7 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, write_lifetimes, gaus for jband in range(iband + 1, self.nband): if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] - self.freqs[iqpt, iband] != 0.0): kappa_nondiag += self.freqs[iqpt, iband]*self.freqs[iqpt, jband]*(pops[iqpt, iband] - pops[iqpt, jband])/(self.freqs[iqpt, jband] - self.freqs[iqpt, iband])*\ - np.outer(self.gvels[iqpt, iband, jband], self.gvels[iqpt, jband, iband])*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ + np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) kappa_nondiag = 2.0*kappa_nondiag*HPLANCK/temperature @@ -2354,10 +2359,11 @@ def setup_harmonic_properties(self, smearing_value = 0.00005): for ikpt, kpt in enumerate(self.k_points): self.freqs[ikpt], self.eigvecs[ikpt] = self.get_frequency_at_q(kpt) + #self.gvels[ikpt] = self.get_group_velocity_wigner(kpt) self.gvels[ikpt] = self.get_group_velocity(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) #self.gvels[ikpt] = self.get_group_velocity_finite_difference(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) - #self.symmetrize_group_velocities_over_star() + self.symmetrize_group_velocities_over_star() #self.check_group_velocities() #self.check_frequencies() self.setup_smearings(smearing_value) @@ -2392,8 +2398,12 @@ def check_group_velocities(self): """ - tot_r = self.symmetry.QE_s[:,:,:self.symmetry.QE_nsymq] - nsym = np.shape(tot_r)[-1] + cell = get_spglib_cell(self.dyn) + tot_r = spglib.get_symmetry_dataset(cell)['rotations'] + nsym = len(tot_r) + for i in range(nsym): + tot_r[i] = tot_r[i] + nsym = len(tot_r) print('Total number of symmetry operations: ', nsym) @@ -2405,28 +2415,22 @@ def check_group_velocities(self): rotation = np.zeros((3,3)) found_rot = False for ir in range(0, nsym): - q2 = np.dot(tot_r[:,:,ir], q0) - q3 = np.dot(np.dot(-1.0*np.eye(3), tot_r[:,:,ir]), q0) + q2 = np.dot(tot_r[ir,:,:], q0) if(same_vector(q2, q1, np.eye(3))): - print('Pure rotation') - rotation = np.dot(np.linalg.inv(self.unitcell.T), np.dot(tot_r[:,:,ir], self.unitcell.T)) - found_rot = True - break - elif(same_vector(q3, q1, np.eye(3))): - print('Inverse and rotation') - rotation = np.dot(np.linalg.inv(self.unitcell.T), np.dot(np.dot(-1.0*np.eye(3),tot_r[:,:,ir]), self.unitcell.T)) + #print('Pure rotation') + rotation = np.dot(self.reciprocal_lattice.T, np.dot(tot_r[ir,:,:], np.linalg.inv(self.reciprocal_lattice.T))) found_rot = True break if(found_rot): check_if_rotation(rotation, self.symmetry.threshold) if(self.off_diag): - vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + vel1 = np.einsum('ij,klj->kli', np.linalg.inv(rotation), self.gvels[self.qstar_list[istar][jqpt]]) else: - vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[self.qstar_list[istar][jqpt]]) - if(np.any(vel0 - vel1) > 1.0e-4): + vel1 = np.einsum('ij,kj->ki', np.linalg.inv(rotation), self.gvels[self.qstar_list[istar][jqpt]]) + if(np.any(np.abs(vel0 - vel1) > 1.0e-4)): print('Velocities in star not agreeing!', istar, jqpt) - print(vel0) - print(vel1) + print(vel0[np.where(vel0 - vel1 > 1.0e-4)]) + print(vel1[np.where(vel0 - vel1 > 1.0e-4)]) else: print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) @@ -2447,17 +2451,18 @@ def get_group_velocity(self, q, freqs, eigvecs): is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) if(self.off_diag): - tmp_gvel = np.zeros((self.nband, self.nband, 3)) - gvel = np.zeros((self.nband, self.nband, 3)) + tmp_gvel = np.zeros((self.nband, self.nband, 3), dtype = complex) + gvel = np.zeros((self.nband, self.nband, 3), dtype = complex) else: - tmp_gvel = np.zeros((self.nband, 3)) - gvel = np.zeros((self.nband, 3)) + tmp_gvel = np.zeros((self.nband, 3), dtype = complex) + gvel = np.zeros((self.nband, 3), dtype = complex) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat degs = check_degeneracy(freqs, np.amax(freqs)*1.0e-8) + ddynmat = [] for icart in range(3): auxfc = np.zeros_like(self.force_constants[0], dtype = complex) for iuc in range(len(self.force_constants)): @@ -2466,45 +2471,141 @@ def get_group_velocity(self, q, freqs, eigvecs): ruc = -self.ruc[iuc] + uc_positions[iat] - uc_positions[jat] phase = np.dot(ruc, q)*2.0*np.pi auxfc[3*iat:3*(iat+1),3*jat:3*(jat+1)] += complex(0.0,1.0)*ruc[icart]*self.force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) - ddynmat = auxfc * mm_inv_mat + ddynmat.append(auxfc * mm_inv_mat) if(icart == 0): dirdynmat = ddynmat.copy() - rot_eigvecs = np.zeros_like(eigvecs) - for ideg, deg in enumerate(degs): - rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) - if(is_q_gamma): - if(self.off_diag): - for iband in range(self.nband): - if(freqs[iband] != 0.0): - for jband in range(self.nband): - if(freqs[jband] != 0.0): - #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - else: - for iband in range(self.nband): - if(freqs[iband] != 0.0): - #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - else: - if(self.off_diag): - for iband in range(self.nband): - for jband in range(self.nband): - #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - else: - for iband in range(self.nband): - #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + ddynmat = np.array(ddynmat) + tmp_gvel = [] + freqs_matrix = np.einsum('i,j->ij', freqs, freqs) + freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) + for icart in range(3): + tmp_gvel.append(np.dot(eigvecs.conj(), np.dot(ddynmat[icart], eigvecs.T)).real/2.0*np.sqrt(freqs_matrix)) + tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) + #rot_eigvecs = np.zeros_like(eigvecs) + #for ideg, deg in enumerate(degs): + # rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) + #if(is_q_gamma): + # if(self.off_diag): + # for iband in range(self.nband): + # if(freqs[iband] != 0.0): + # for jband in range(self.nband): + # if(freqs[jband] != 0.0): + # tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # #tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # else: + # for iband in range(self.nband): + # if(freqs[iband] != 0.0): + # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + #else: + # if(self.off_diag): + # for iband in range(self.nband): + # for jband in range(self.nband): + # tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # #tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # else: + # for iband in range(self.nband): + # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + + if(not self.off_diag): + tmp_gvel = np.einsum('iij->ij', tmp_gvel) + else: + for i in range(3): + gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 if(np.any(np.isnan(tmp_gvel))): raise RuntimeError('NaN is group velocity matrix!') gvel = self.symmetrize_group_velocity(tmp_gvel, q) - + + return gvel + ################################################################################################################################# + + def get_group_velocity_wigner(self, q): + + """ + + Calculate group velocities following definition in "Wigner formulation of thermal transport in solids" Simoncelli et al. + + """ + + + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) + if(self.off_diag): + tmp_gvel = np.zeros((self.nband, self.nband, 3)) + gvel = np.zeros((self.nband, self.nband, 3)) + else: + tmp_gvel = np.zeros((self.nband, 3)) + gvel = np.zeros((self.nband, 3)) + + dynmat0 = self.get_dynamical_matrix(q) + eigvals, eigvecs = np.linalg.eigh(dynmat0) + + degs = check_degeneracy(eigvals, np.amax(eigvals)*1.0e-8) + ddynmat = [] + for icart in range(3): + dq = np.zeros_like(q) + dq[icart] = np.sum(np.linalg.norm(self.reciprocal_lattice[:,icart]))/1000.0 + q1 = q + dq + dynmat1 = self.get_dynamical_matrix(q1) + sqrt_dynmat1 = self.sqrt_dynamical_matrix(is_q_gamma, dynmat1) + q2 = q - dq + dynmat2 = self.get_dynamical_matrix(q2) + sqrt_dynmat2 = self.sqrt_dynamical_matrix(is_q_gamma, dynmat2) + ddynmat.append((sqrt_dynmat1 - sqrt_dynmat2)/np.linalg.norm(dq)/2.0/2.0/np.pi) + if(icart == 0): + dirdynmat = ddynmat[0].copy() + + tmp_gvel = [] + for icart in range(3): + tmp_gvel.append(np.dot(eigvecs.conj().T, np.dot(ddynmat[icart], eigvecs))) + tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) + + if(not self.off_diag): + tmp_gvel = np.einsum('iij->ij', tmp_gvel).real + else: + gvel = np.zeros_like(tmp_gvel) + for i in range(3): + gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 + gvel = self.symmetrize_group_velocity(tmp_gvel, q) + + return gvel ################################################################################################################################## + def sqrt_dynamical_matrix(self, is_q_gamma, dm): + + """ + + Taken from the Phono3py code! + + """ + + + eigvals, eigvecs = np.linalg.eigh(dm) + eigvals = eigvals.real + freqs = np.sign(eigvals) * np.sqrt(abs(eigvals)) + + if is_q_gamma: + freqs[0] = 0.0 + eigvecs[:, 0] = 0.0 + freqs[1] = 0.0 + eigvecs[:, 1] = 0.0 + freqs[2] = 0.0 + eigvecs[:, 2] = 0.0 + if any(f < 0.0 for f in freqs): + print("ERROR: negative frequency=", freqs) + + omega_matrix = np.sqrt(np.matmul(eigvecs.T.conj(), np.matmul(dm, eigvecs))) + omega_matrix = np.diag(np.diag(omega_matrix)) + sqrt_dm = np.matmul(eigvecs, np.matmul(omega_matrix, eigvecs.T.conj())) + + return sqrt_dm + + ################################################################################################################### + def get_group_velocity_finite_difference(self, q, freqs, eigvecs): """ @@ -2526,6 +2627,7 @@ def get_group_velocity_finite_difference(self, q, freqs, eigvecs): degs = check_degeneracy(freqs, np.amax(freqs)*1.0e-8) + ddynmat = [] for icart in range(3): dynmat0 = self.get_dynamical_matrix(q) dq = np.zeros_like(q) @@ -2534,37 +2636,47 @@ def get_group_velocity_finite_difference(self, q, freqs, eigvecs): dynmat1 = self.get_dynamical_matrix(q1) q2 = q - dq dynmat2 = self.get_dynamical_matrix(q2) - ddynmat = (dynmat1 - dynmat2)/np.linalg.norm(dq)/2.0/2.0/np.pi + ddynmat.append((dynmat1 - dynmat2)/np.linalg.norm(dq)/2.0/2.0/np.pi) if(icart == 0): - dirdynmat = ddynmat.copy() - rot_eigvecs = np.zeros_like(eigvecs) - for ideg, deg in enumerate(degs): - rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) - if(is_q_gamma): - if(self.off_diag): - for iband in range(self.nband): - if(freqs[iband] != 0.0): - for jband in range(self.nband): - if(freqs[jband] != 0.0): - #gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - else: - for iband in range(self.nband): - if(freqs[iband] != 0.0): - # tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - else: - if(self.off_diag): - for iband in range(self.nband): - for jband in range(self.nband): - #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - else: - for iband in range(self.nband): - #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + dirdynmat = ddynmat[0].copy() + ddynmat = np.array(ddynmat) + tmp_gvel = [] + freqs_matrix = np.einsum('i,j->ij', freqs, freqs) + freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) + for icart in range(3): + tmp_gvel.append(np.dot(eigvecs.conj(), np.dot(ddynmat[icart], eigvecs.T))/2.0*np.sqrt(freqs_matrix)) + tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) + #rot_eigvecs = np.zeros_like(eigvecs) + #for ideg, deg in enumerate(degs): + # rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) + #if(is_q_gamma): + # if(self.off_diag): + # for iband in range(self.nband): + # if(freqs[iband] != 0.0): + # for jband in range(self.nband): + # if(freqs[jband] != 0.0): + # #gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # else: + # for iband in range(self.nband): + # if(freqs[iband] != 0.0): + # # tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + #else: + # if(self.off_diag): + # for iband in range(self.nband): + # for jband in range(self.nband): + # #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) + # else: + # for iband in range(self.nband): + # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) + # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - gvel = self.symmetrize_group_velocity(tmp_gvel, q) + if(not self.off_diag): + tmp_gvel = np.einsum('iij->ij', tmp_gvel).real + + gvel = self.symmetrize_group_velocity(tmp_gvel, q) return gvel @@ -2581,13 +2693,17 @@ def symmetrize_group_velocity(self, vels, q): """ + if(self.off_diag): + for i in range(3): + vels[:,:,i] = (vels[:,:,i] + vels[:,:,i].T)/2.0 + qred = np.dot(q, np.linalg.inv(self.reciprocal_lattice)) qred -= np.rint(qred) cell = get_spglib_cell(self.dyn) tot_r = spglib.get_symmetry_dataset(cell)['rotations'] nsym = len(tot_r) for i in range(nsym): - tot_r[i] = tot_r[i].T + tot_r[i] = tot_r[i] rot_q = [] for i in range(nsym): @@ -2607,6 +2723,10 @@ def symmetrize_group_velocity(self, vels, q): else: rot_vels = vels.copy() + if(self.off_diag): + for i in range(3): + rot_vels[:,:,i] = (rot_vels[:,:,i] + rot_vels[:,:,i].T)/2.0 + return rot_vels ################################################################################################################################# @@ -2623,7 +2743,7 @@ def symmetrize_group_velocities_over_star(self): tot_r = spglib.get_symmetry_dataset(cell)['rotations'] nsym = len(tot_r) for i in range(nsym): - tot_r[i] = tot_r[i].T + tot_r[i] = tot_r[i] for istar in range(self.nirrkpt): @@ -2652,7 +2772,7 @@ def symmetrize_group_velocities_over_star(self): else: print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) if(len(rotations) != len(self.qstar_list[istar])): - print('Number of rotations does not match number of q points in the star: ', len(rotations) + 1, len(self.qstar_list[istar])) + print('Number of rotations does not match number of q points in the star: ', len(rotations), len(self.qstar_list[istar])) vel0 = vel0/float(len(rotations)) for jqpt in range(len(self.qstar_list[istar])): if(self.off_diag): @@ -2847,9 +2967,9 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) for icart in range(3): if(self.off_diag): - outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart]*SSCHA_TO_MS, '.12e')) + outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart].real*SSCHA_TO_MS, '.12e')) else: - outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart]*SSCHA_TO_MS, '.12e')) + outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart].real*SSCHA_TO_MS, '.12e')) outfile.write(3*' ' + format(self.sigmas[ikpt][iband]*SSCHA_TO_THZ, '.12e')) outfile.write('\n') From 81df50e3a6d2d1169a457ef1da528eb22f8afcda Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 10 Oct 2022 14:05:35 +0200 Subject: [PATCH 039/204] Cleaning ... --- cellconstructor/ThermalConductivity.py | 745 +++++++++++-------------- 1 file changed, 318 insertions(+), 427 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index f01bbc0c..70682f54 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -148,6 +148,8 @@ def check_if_rotation(rot, thr): print('Transpose and inverse of rotation matrix are not the same! Should not happen!') print(np.linalg.inv(rot)) print(rot.T) + print(rot) + raise RuntimeError('Not a rotation!') except: print('Something wrong when trying to calculate inverse of rotation matrix. Possibly singular!') print(rot) @@ -307,16 +309,13 @@ def get_kpoints_in_path(path, nkpts, kprim): def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): - #print(psutil.virtual_memory().percent) rprim = tensor3.unitcell_structure.unit_cell.copy() irprim = np.linalg.inv(rprim) rsup = tensor3.supercell_structure.unit_cell.copy() irsup = np.linalg.inv(rsup) - #print(rprim) positions = tensor3.unitcell_structure.coords.copy() xpos = np.dot(positions, np.linalg.inv(rprim)) natom = len(xpos) - #print(xpos) symbols = tensor3.unitcell_structure.atoms unique_symbols = np.unique(symbols) unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 @@ -325,7 +324,6 @@ def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): for jat in range(len(unique_symbols)): if(symbols[iat] == unique_symbols[jat]): numbers[iat] = unique_numbers[jat] - #print(numbers) cell = (rprim, xpos, numbers) if(tensor3.n_R == tensor3.n_sup**2): print('ForceTensor most likely not previously centered! ') @@ -345,19 +343,8 @@ def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): hfc3 = np.asfortranarray(hfc3) hr_vector3 = np.asfortranarray(hr_vector3) hr_vector2 = np.asfortranarray(hr_vector2) - #print(np.shape(hfc3), np.shape(hr_vector3), np.shape(hr_vector2), tensor3.n_R, natom) - #print(tot_trip) maxtrip = thermal_conductivity.third_order_cond_centering.number_of_triplets(hfc3, hr_vector2, hr_vector3, tot_trip, natom, tensor3.n_R) - # print(maxtrip, tensor3.n_R, natom) - # print(psutil.virtual_memory().percent) - # print(np.shape(hfc3), np.shape(hr_vector2), np.shape(hr_vector3)) - # print('This should occupy: ' + format((np.prod(np.shape(hfc3)) + np.prod(np.shape(hr_vector2)) + np.prod(np.shape(hr_vector3)))*8.0/1024.0**3, '.3f') + ' GB of memory!') fc3, r_vector2, r_vector3, ntrip = thermal_conductivity.third_order_cond_centering.distribute_fc3(hfc3, hr_vector2, hr_vector3, tot_trip, maxtrip, natom, tensor3.n_R) - #ntrip = 0 - #for i in range(len(r_vector2)): - # if(i != 0 and np.linalg.norm(r_vector2[i]) < 1.0e-6 and np.linalg.norm(r_vector3[i]) < 1.0e-6): - # ntrip = i - # break print('Final number of triplets: ', ntrip) tensor3.n_R = ntrip tensor3.r_vector2 = r_vector2[0:ntrip,:].T @@ -572,26 +559,6 @@ def stupid_centering_fc3_v2(tensor3, Far = 1): index0 = 0 else: index0 = np.argsort(n_R)[-1] - print(n_R) - for ir in range(natom**3): - print(len(multiplicity[ir])) - #for ir in range(tensor3.n_R): - # print(multiplicity[:][ir]) - #print('Largest number of triplets for: ', index0) - #for itrip in range(len(new_r_vector2)): - # if(itrip != index0): - # print('Checking triplet: ', itrip) - # for i in range(len(new_r_vector2[index0])): - # found = False - # for j in range(len(new_r_vector2[itrip])): - # if(np.linalg.norm(new_r_vector2[itrip][j] - new_r_vector2[index0][i]) < 1.0e-6): - # found = True - # break - # if(not found): - # print('For triplet: ', itrip) - # print('Could not find: ', np.dot(new_r_vector2[index0][i], irprim)) - #raise RuntimeError('Number of lattice vectors for all triplets is not the same! ') - print(n_R) r_vector2 = new_r_vector2[index0].copy() r_vector3 = new_r_vector3[index0].copy() extra = 0 @@ -623,43 +590,6 @@ def stupid_centering_fc3_v2(tensor3, Far = 1): fc3[iuc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat] = new_tensor[index][juc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat]#*multiplicity[index][juc]/multiplicity[index][iuc] found = True break - #if(not found): - #print('Still can not find! Very weird') - # match1 = False - # match2 = False - # for ir in range(tensor3.n_R): - # rvec2 = tensor3.r_vector2[:,ir].copy() - # xvec2 = np.dot(rvec2, irsup) - # rvec3 = tensor3.r_vector3[:,ir].copy() - # xvec3 = np.dot(rvec3, irsup) - # for i1 in range(-1,2): - # if(not match1): - # for j1 in range(-1,2): - # if(not match1): - # for k1 in range(-1,2): - # xvec21 = xvec2 + np.array([i1,j1,k1]) - # rvec21 = np.dot(xvec21, rsup) - # if(np.linalg.norm(rvec21 - r_vector2[iuc]) < 1.0e-6): - # match1 = True - # break - # for i1 in range(-1,2): - # if(not match2): - # for j1 in range(-1,2): - # if(not match2): - # for k1 in range(-1,2): - # xvec31 = xvec3 + np.array([i1,j1,k1]) - # rvec31 = np.dot(xvec31, rsup) - # if(np.linalg.norm(rvec31 - r_vector3[iuc]) < 1.0e-6): - # match2 = True - # break - # if(match1 and match2): - # print('Matched!', ir, index, float(iuc)/float(len(r_vector2))) - # break - # if(match1 and match2): - # fc3[iuc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat] = tensor3.tensor[ir][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat]/float(multiplicity[index][ir]) - # else: - # print(match1, match2) - # raise RuntimeError('Could not find triplet!') print('Final number of triplets: ', len(r_vector2)) tensor3.n_R = len(r_vector2) tensor3.r_vector2 = np.array(r_vector2).T @@ -718,6 +648,23 @@ def stupid_centering_fc3_v2(tensor3, Far = 1): return tensor3 +def find_q_mq_pairs(kpoints): + + pairs = [] + found = [False for x in range(len(kpoints))] + for iqpt in range(len(kpoints)): + if(not found[iqpt]): + kpt = kpoints[iqpt] + for jqpt in range(len(kpoints)): + if(not found[jqpt] and not found[iqpt] and iqpt != jqpt): + kpt1 = kpoints[jqpt] + if(np.linalg.norm(kpt + kpt1) < 1.0e-6): + found[iqpt] = True + found[jqpt] = True + pairs.append([iqpt, jqpt]) + break + return pairs + def apply_permutation_symmetry(tensor3, pairs): for ipair in range(len(pairs)): if(pairs[ipair][0] != pairs[ipair][1]): @@ -726,20 +673,24 @@ def apply_permutation_symmetry(tensor3, pairs): for i in range(3*tensor3.nat): for iat in range(tensor3.nat): for jat in range(tensor3.nat): - #if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] = (tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] + tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T)/2.0 tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)] = tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)].T +def find_minimum_vector(v1, m): + rv1 = np.dot(v1, np.linalg.inv(m)) + rv2 = rv1 - np.rint(rv1) + return np.dot(rv2, m) + def rotate_eigenvectors(ddm, eigs): - _, eigvecs = np.linalg.eigh(np.dot(eigs.conj(), np.dot(ddm, eigs.T))) - rot_eigvecs = np.dot(eigvecs.T, eigs) + _, eigvecs = np.linalg.eigh(np.dot(eigs.conj().T, np.dot(ddm, eigs))) + rot_eigvecs = np.dot(eigvecs, eigs) return rot_eigvecs class ThermalConductivity: - def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', off_diag = False): + def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', group_velocity_mode = 'analytical', off_diag = False): """ @@ -749,15 +700,17 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari Necesary: - dyn : SSCHA dynamical matrix object - tensor3 : SSCHA 3rd order force constants + dyn : SSCHA dynamical matrix object + tensor3 : SSCHA 3rd order force constants - kpoint_grid : Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and + kpoint_grid : Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and the calculation of the phonon lifetimes. Default is 2. - smearing_scale : Scale for the smearing constant if adaptive smearing is used. Default value is 2.0 - smearing_type : Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). - cp_mode : Flag determining how phonon occupation factors are calculated (quantum/classical), default is quantum - off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. + scattering_grid : Grid size for the Brilouin integration in determining the phonon lifetimes. Default is to be the same as kpoint_grid + smearing_scale : Scale for the smearing constant if adaptive smearing is used. Default value is 2.0 + smearing_type : Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). + cp_mode : Flag determining how phonon occupation factors are calculated (quantum/classical), default is quantum + group_velocity_mode : How to calculate group velocities. 'analytical', 'finite_difference', 'wigner' + off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. """ @@ -776,11 +729,11 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.scattering_grid = self.kpoint_grid.copy() self.smearing_scale = smearing_scale self.unitcell = self.dyn.structure.unit_cell - print('Primitive cell: ') - print(self.unitcell) + #print('Primitive cell: ') + #print(self.unitcell) self.supercell = self.dyn.structure.generate_supercell(dyn.GetSupercell()).unit_cell - print('Supercell: ') - print(self.supercell) + #print('Supercell: ') + #print(self.supercell) self.smearing_type = smearing_type self.cp_mode = cp_mode self.off_diag = off_diag @@ -789,22 +742,27 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.reciprocal_lattice = np.linalg.inv(self.unitcell).T self.force_constants = [] self.ruc = [] - self.set_force_constants(dyn) # uncentered force constants ! + self.set_force_constants(dyn) self.nuc = len(self.ruc) self.symmetry = symmetries.QE_Symmetry(self.dyn.structure) + self.symmetry.SetupQPoint() + self.nsyms = self.symmetry.QE_nsym + syms = np.array(self.symmetry.QE_s.copy()).transpose(2,0,1) - self.set_kpoints_alternative() + self.set_kpoints_spglib() self.nband = 3*self.dyn.structure.N_atoms self.delta_omega = 0.0 + self.group_velocity_mode = group_velocity_mode self.freqs = np.zeros((self.nkpt, self.nband)) self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) else: - self.gvels = np.zeros((self.nkpt, self.nband, 3), dtype = complex) + self.gvels = np.zeros((self.nkpt, self.nband, 3)) + self.ddms = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) self.sigmas = np.zeros_like(self.freqs) # Lifetimes, frequency shifts, lineshapes, heat_capacities and thermal conductivities are stored in dictionaries # Dictionary key is the temperature at which property is calculated on @@ -851,13 +809,13 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): irrqpts = [hf.create_group('irreducible_kpoint' + str(i + 1)) for i in range(self.nirrkpt)] for ikpt in range(self.nirrkpt): irrqpts[ikpt].create_dataset('k_point', data = self.irr_k_points[ikpt]) - irrqpts[ikpt].create_dataset('star', data = self.qstar_list[ikpt]) - irrqpts[ikpt].create_dataset('frequency', data = self.freqs[self.qstar_list[ikpt][0]]) + irrqpts[ikpt].create_dataset('star', data = self.qstar[ikpt]) + irrqpts[ikpt].create_dataset('frequency', data = self.freqs[self.qstar[ikpt][0]]) eigvecs = [] gvels = [] sigmas = [] for istar in range(len(self.qstar[ikpt])): - jkpt = self.qstar_list[ikpt][istar] + jkpt = self.qstar[ikpt][istar] eigvecs.append(self.eigvecs[jkpt]) gvels.append(self.gvels[jkpt]) sigmas.append(self.sigmas[jkpt]) @@ -872,13 +830,13 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): keys.append(key) if(len(keys) > 0): for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('lifetimes_' + keys[ik], data = self.lifetimes[keys[ik]][self.qstar_list[ikpt][0]]) + irrqpts[ikpt].create_dataset('lifetimes_' + keys[ik], data = self.lifetimes[keys[ik]][self.qstar[ikpt][0]]) keys = [] for key in self.freqs_shifts.keys(): keys.append(key) if(len(keys) > 0): for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('freqs_shifts_' + keys[ik], data = self.freqs_shifts[keys[ik]][self.qstar_list[ikpt][0]]) + irrqpts[ikpt].create_dataset('freqs_shifts_' + keys[ik], data = self.freqs_shifts[keys[ik]][self.qstar[ikpt][0]]) keys = [] for key in self.lineshapes.keys(): keys.append(key) @@ -890,13 +848,13 @@ def save(self, filename = 'sscha_thermal_conductivity.h5'): else: if(ne != np.shape(self.lineshapes[keys[ik]])[-1]): raise RuntimeError('Number of energy/frequency points not same for all temperatures!') - irrqpts[ikpt].create_dataset('lineshapes_' + keys[ik], data = self.lineshapes[keys[ik]][self.qstar_list[ikpt][0]]) + irrqpts[ikpt].create_dataset('lineshapes_' + keys[ik], data = self.lineshapes[keys[ik]][self.qstar[ikpt][0]]) keys = [] for key in self.cp.keys(): keys.append(key) if(len(keys) > 0): for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('cp_' + keys[ik], data = self.cp[keys[ik]][self.qstar_list[ikpt][0]]) + irrqpts[ikpt].create_dataset('cp_' + keys[ik], data = self.cp[keys[ik]][self.qstar[ikpt][0]]) keys = [] for key in self.kappa.keys(): keys.append(key) @@ -937,22 +895,22 @@ def load(self, filename): self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): - self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) + self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) else: - self.gvels = np.zeros((self.nkpt, self.nband, 3), dtype = complex) + self.gvels = np.zeros((self.nkpt, self.nband, 3)) self.sigmas = np.zeros_like(self.freqs) self.irr_k_points = [] - self.qstar_list = [] + self.qstar = [] for i in range(self.nirrkpt): self.irr_k_points.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('k_point'))) - self.qstar_list.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('star'))) + self.qstar.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('star'))) eigvecs = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('eigenvectors')) gvels = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('group_velocities')) sigmas = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('sigmas')) - for istar in range(len(self.qstar_list[-1])): - jkpt = self.qstar_list[-1][istar] + for istar in range(len(self.qstar[-1])): + jkpt = self.qstar[-1][istar] self.freqs[jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('frequency')) self.eigvecs[jkpt] = eigvecs[istar] self.gvels[jkpt] = gvels[istar] @@ -988,107 +946,52 @@ def load(self, filename): temp = key.split('_')[-1] self.kappa[temp] = np.array(hf.get(key)) -############################################################################################################################################ - - def set_kpoints(self): - - """ - Sets up the k point grid. Finds irreducible points and their map to the full Brillouin zone. - - """ - - time0 = time.time() - time_init = time.time() - self.k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.kpoint_grid) - self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) - self.scattering_k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.scattering_grid) - self.scattering_qpoints = np.dot(np.array(self.scattering_k_points), self.unitcell.T) - print('Generated grid in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - self.irr_k_points = self.symmetry.SelectIrreducibleQ(self.k_points) - print('Generated irreducible grid in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - self.qstar = [] - for iqpt in range(len(self.irr_k_points)): - self.qstar.append(self.symmetry.GetQStar(self.irr_k_points[iqpt])) - print('Generated q stars in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - self.qstar_list = [] - for iqstar in range(len(self.qstar)): - curr_qstar_list = [] - for iqpt in range(len(self.qstar[iqstar])): - found = False - for jqpt in range(len(self.k_points)): - if(same_vector(np.array(self.qstar[iqstar][iqpt]), np.array(self.k_points[jqpt]), self.reciprocal_lattice)): - found = True - curr_qstar_list.append(jqpt) - break - if(not found): - print('Could not find this q point in self.k_points!') - self.qstar_list.append(curr_qstar_list) - print('Generated g star list in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - #print(self.qstar_list) - - self.nkpt = np.shape(self.k_points)[0] - self.scattering_nkpt = np.shape(self.scattering_k_points)[0] - self.nirrkpt = np.shape(self.irr_k_points)[0] - self.weights = np.zeros(self.nirrkpt, dtype = int) - for iqpt in range(self.nirrkpt): - self.weights[iqpt] = len(self.qstar_list[iqpt]) - print('Found ' + str(self.nkpt) + ' q points in the grid!') - print('Found ' + str(self.nirrkpt) + ' q points in irreducible grid!') - print('Setting up q points took ' + format(time.time() - time_init, '.2e') + ' seconds!') - - ################################################################################################################################## - - def set_kpoints_alternative(self): + ################################################################################################################################### - """ - Faster version of setting up of k points. Still too slow. Should try fortran version. + def set_kpoints_spglib(self): - """ + cell = get_spglib_cell(self.dyn) + mapping, grid = spglib.get_ir_reciprocal_mesh(self.kpoint_grid, cell, is_shift=[0, 0, 0]) + rotations = spglib.get_symmetry_dataset(cell)['rotations'] - time0 = time.time() - time_init = time.time() + self.irr_k_points = np.array(grid[np.unique(mapping)] / np.array(self.kpoint_grid, dtype=float)) + self.irr_k_points = np.dot(self.irr_k_points, self.reciprocal_lattice) + self.qpoints = grid / np.array(self.kpoint_grid, dtype=float) + self.k_points = np.dot(self.qpoints, self.reciprocal_lattice) + self.rotations = np.array(rotations).copy() - aux_kgrid = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.kpoint_grid) - print('Generated grid in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - self.irr_k_points = self.symmetry.SelectIrreducibleQ(aux_kgrid) #self.symmetry.SetupQStar(self.k_points) - print('Generated irreducible grid in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() self.qstar = [] - for iqpt in range(len(self.irr_k_points)): - self.qstar.append(self.symmetry.GetQStar(self.irr_k_points[iqpt])) - print('Generated q star in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - k_points = [] - self.qstar_list = [] - qpt_index = 0 - for iqpt in range(len(self.qstar)): - curr_qstar_list = [] - for jqpt in range(len(self.qstar[iqpt])): - curr_qstar_list.append(qpt_index) - qpt_index += 1 - k_points.append(self.qstar[iqpt][jqpt]) - self.qstar_list.append(curr_qstar_list) - print('Generated q star list in ' + format(time.time() - time0, '.2e') + ' seconds.') - time0 = time.time() - self.k_points = np.array(k_points) - self.qpoints = np.dot(np.array(self.k_points), self.unitcell.T) - self.scattering_k_points = CC.symmetries.GetQGrid(self.dyn.structure.unit_cell, self.scattering_grid) - self.scattering_qpoints = np.dot(np.array(self.scattering_k_points), self.unitcell.T) + for i in np.unique(mapping): + curr_star = [] + for j, j_map in enumerate(mapping): + if(i == j_map): + curr_star.append(j) + self.qstar.append(curr_star) + + self.little_group = [[] for x in range(len(self.k_points))] + for istar in self.qstar: + for iqpt in istar: + curr_little_group = [] + for irot, rot in enumerate(rotations): + qpt1 = np.dot(rot.T, self.qpoints[iqpt]) + diffq = qpt1 - self.qpoints[iqpt] + diffq -= np.rint(diffq) + if(np.linalg.norm(diffq) < 1.0e-6): + curr_little_group.append(irot) + self.little_group[iqpt].extend(curr_little_group) + if(len(istar) * len(self.little_group[iqpt]) != len(rotations)): + raise RuntimeError('Number of symmetry operation wrong!', len(istar), len(self.little_group[iqpt]), len(rotations)) + + mapping1, grid1 = spglib.get_ir_reciprocal_mesh(self.scattering_grid, cell, is_shift=[0, 0, 0]) + self.scattering_qpoints = np.array(grid1 / np.array(self.scattering_grid, dtype=float)) + self.scattering_k_points = np.dot(self.scattering_qpoints, self.reciprocal_lattice) self.nkpt = np.shape(self.k_points)[0] self.scattering_nkpt = np.shape(self.scattering_k_points)[0] self.nirrkpt = np.shape(self.irr_k_points)[0] self.weights = np.zeros(self.nirrkpt, dtype = int) for iqpt in range(self.nirrkpt): - self.weights[iqpt] = len(self.qstar_list[iqpt]) + self.weights[iqpt] = len(self.qstar[iqpt]) self.set_up_scattering_grids = False - print('Found ' + str(self.nkpt) + ' q points in the grid!') - print('Found ' + str(self.nirrkpt) + ' q points in irreducible grid!') - print('Setting up q points took ' + format(time.time() - time_init, '.2e') + ' seconds!') ################################################################################################################################### @@ -1111,7 +1014,7 @@ def set_scattering_grids(self): curr_grid = [] curr_w = [] rot_q = [] - q1 = self.qpoints[self.qstar_list[iqpt][0]] + q1 = self.qpoints[self.qstar[iqpt][0]] for isym in range(nsym): if(same_vector(q1, np.dot(tot_r[isym], q1), np.eye(3))): rot_q.append(tot_r[isym]) @@ -1123,15 +1026,12 @@ def set_scattering_grids(self): pair_found = False for i in range(len(curr_grid)): if(not pair_found): - #if(same_vector(q3, curr_grid[i][0], self.reciprocal_lattice) and same_vector(q2, curr_grid[i][1], self.reciprocal_lattice)): if(same_vector(q3, curr_grid[i][0], np.eye(3)) and same_vector(q2, curr_grid[i][1], np.eye(3))): pair_found = True curr_w[i] += 1 break else: for isym in range(curr_nsym): - #if(same_vector(q3, np.dot(rot_q[isym], curr_grid[i][0]), self.reciprocal_lattice) and\ - # same_vector(q2, np.dot(rot_q[isym], curr_grid[i][1]), self.reciprocal_lattice)): if(same_vector(q3, np.dot(rot_q[isym], curr_grid[i][0]), np.eye(3)) and\ same_vector(q2, np.dot(rot_q[isym], curr_grid[i][1]), np.eye(3))): pair_found = True @@ -1176,16 +1076,14 @@ def set_scattering_grids_fortran(self): tot_t = spglib.get_symmetry_dataset(cell)['translations'] rotations = [] for i in range(len(tot_r)): - # print(tot_t[i]) if(np.all(tot_t[i] < 1.0e-6)): rotations.append(tot_r[i]) rotations = np.asfortranarray(rotations) nsym = len(rotations) - # print(nsym) irrgrid = [] for iqpt in range(self.nirrkpt): - irrgrid.append(self.qpoints[self.qstar_list[iqpt][0]]) + irrgrid.append(self.qpoints[self.qstar[iqpt][0]]) irrgrid = np.asfortranarray(irrgrid) (scattering_grid, scattering_weight) = thermal_conductivity.scattering_grids.get_scattering_q_grid(rotations, irrgrid, self.qpoints, \ self.scattering_qpoints, self.nirrkpt, self.nkpt, self.scattering_nkpt, nsym) @@ -1223,9 +1121,9 @@ def set_scattering_grids_simple(self): self.scattering_weights = [] start_time = time.time() for iqpt in range(self.nirrkpt): - self.scattering_grids.append(self.k_points) - self.scattering_weights.append(np.ones(self.nkpt)) - if(sum(self.scattering_weights[-1]) != self.nkpt): + self.scattering_grids.append(self.scattering_k_points) + self.scattering_weights.append(np.ones(self.scattering_nkpt)) + if(sum(self.scattering_weights[-1]) != self.scattering_nkpt): print('WARNING! Sum of weights for ' + str(iqpt + 1) + '. q point does not match total number of q points!') print(sum(self.scattering_weights[-1]), self.nkpt) print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') @@ -1270,9 +1168,12 @@ def setup_smearings(self, smearing_value = 0.00005): """ if(self.smearing_type == 'adaptive'): - if(np.all(self.freqs == 0.0) or np.all(self.gvels.real == 0.0)): + if(np.all(self.freqs == 0.0) or np.all(self.gvels == 0.0)): print('Harmonic properties are all zero! Try reruning the harmonic calculation! ') - return 1 + if(np.all(self.freqs == 0.0)): + print('It is frequencies!') + if(np.all(self.gvels == 0.0)): + print('It is group velocities!') delta_q = 0.0 for i in range(len(self.reciprocal_lattice)): if(np.linalg.norm(self.reciprocal_lattice[i]/float(self.kpoint_grid[i])) > delta_q): @@ -1285,11 +1186,10 @@ def setup_smearings(self, smearing_value = 0.00005): self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale else: self.sigmas[ikpt][iband] = 0.0 - min_smear = np.amax(self.sigmas)/100.0 #np.amin(self.sigmas[self.sigmas > 1.0e-6]) - #print(min_smear) + min_smear = np.amax(self.sigmas)/100.0 # We can't have scattering zero for modes with 0 group velocity, so we set it to this number! self.sigmas[self.sigmas < min_smear] = min_smear #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 - if(self.smearing_type == 'constant'): + elif(self.smearing_type == 'constant'): self.sigmas[:,:] = smearing_value ################################################################################################################################## @@ -1360,9 +1260,9 @@ def calc_spectral_kappa_gk_diag(self, temperature): integrands = (integrands_plus + integrands_minus) if(self.off_diag): - spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels.conj(), self.gvels,integrands).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 else: - spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels.conj(), self.gvels,integrands).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 spec_kappa = spec_kappa*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*self.delta_omega print('Total kappa is: ', np.diag(tot_kappa)) @@ -1390,9 +1290,9 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): for iband in range(self.nband): weight = gaussian(energies[ien], self.freqs[iqpt, iband], self.sigmas[iqpt, iband]) if(self.off_diag): - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband].conj(), self.gvels[iqpt,iband, iband]).real + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband], self.gvels[iqpt,iband, iband]) else: - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband].conj(), self.gvels[iqpt,iband]).real + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband], self.gvels[iqpt,iband]) spec_kappa = spec_kappa*SSCHA_TO_MS**2/self.volume/float(self.nkpt)*1.0e30#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*delta_en print('Total kappa is: ', np.diag(tot_kappa)) @@ -1401,7 +1301,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### - def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ + def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', offdiag_mode = 'wigner', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): """ @@ -1412,6 +1312,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = mode : Method to calculate lattice thermal conductivity: SRTA : Single relaxation time approximation (NOT selfconsistent solution) solution of Boltzmann transport equation GK : Green-Kubo method (npj Computational Materials volume 7, Article number: 57 (2021)) + offdiag_mode : How to treat the off diagonal terms. 'gk' - Isaeva et al. Nat. Comm., 'wigner' - Simoncelli et al. Nature gauss_smearing : If true will use the Gaussian function to satisfy energy conservation insted of Lorentzian lf_method : In case of mode == SRTA, specifies the way to calculate lifetimes. See method in get_lifetimes function. write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. @@ -1469,8 +1370,10 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write('\n') self.kappa[tc_key] = kappa else: - #kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag_isaeva(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) - kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) + if(offdiag_mode == 'isaeva'): + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag_isaeva(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) + elif(offdiag_mode == 'wigner'): + kappa_diag, kappa_nondiag = self.calculate_kappa_srta_offdiag(temperatures[itemp], ne, write_lifetimes, gauss_smearing = gauss_smearing, isotope_scattering=isotope_scattering, isotopes=isotopes, lf_method = lf_method) kappa_diag = kappa_diag/self.volume/float(self.nkpt)*1.0e30 kappa_nondiag = kappa_nondiag/self.volume/float(self.nkpt)*1.0e30 kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) @@ -1553,7 +1456,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 #integrals = (integrate.simps(integrands_plus, axis = len(integrands_plus.shape) - 1) + integrate.simps(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1585,7 +1488,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi - kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1595,11 +1498,15 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga if(self.freqs[iqpt, iband] != 0.0): for jband in range(iband, self.nband): if(iband != jband and self.freqs[iqpt, jband] != 0.0): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + else: + vel_fact = 1.0 integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ - np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real\ + np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband])/vel_fact**2\ *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag += kappa_nondiag.T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1629,7 +1536,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) for ikpt in range(self.nirrkpt): - jkpt = self.qstar_list[ikpt][0] + jkpt = self.qstar[ikpt][0] print('Calculating lineshapes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') curr_ls = self.get_diag_dynamic_bubble(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], energies, temperature) print('Normalization of lineshapes (should be 0.5): ') @@ -1643,8 +1550,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') self.write_lineshape(filename, curr_ls, jkpt, energies) - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lineshapes[jqpt,:] = curr_ls*2.0 print('Shape of lineshapes', lineshapes.shape) self.lineshapes[ls_key] = lineshapes @@ -1653,18 +1560,15 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) if(not self.set_up_scattering_grids): - #if(gauss_smearing): - # self.set_scattering_grids_simple() - #else: self.set_scattering_grids_fortran() irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): - irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + irrqgrid[:,ikpt] = self.k_points[self.qstar[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) - sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] + sigmas[ikpt] = self.sigmas[self.qstar[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) scattering_grids = [] @@ -1692,9 +1596,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): - jkpt = self.qstar_list[ikpt][0] - #print('Normalization of lineshapes (should be 0.5): ') - #print(np.sum(curr_ls[ikpt], axis=1)*energies[0]) + jkpt = self.qstar[ikpt][0] if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): for iband in range(self.nband): if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): @@ -1703,8 +1605,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') self.write_lineshape(filename, curr_ls[ikpt], jkpt, energies) - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 print('Shape of lineshapes', lineshapes.shape) self.lineshapes[ls_key] = lineshapes @@ -1737,18 +1639,15 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros_like(lifetimes) if(not self.set_up_scattering_grids): - #if(gauss_smearing): - # self.set_scattering_grids_simple() - #else: self.set_scattering_grids_fortran() irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): - irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + irrqgrid[:,ikpt] = self.k_points[self.qstar[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) - sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] + sigmas[ikpt] = self.sigmas[self.qstar[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) scattering_grids = [] @@ -1776,8 +1675,8 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 shifts[jqpt,:] = selfengs[ikpt].real @@ -1971,7 +1870,7 @@ def get_heat_capacity(self, temperature): ################################################################################################################################## - def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smearing = False, isotope_scattering = True, isotopes = None, lf_method = 'fortran-LA'): + def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smearing = False, isotope_scattering = False, isotopes = None, lf_method = 'fortran-LA'): """ Calculate lattice thermal conductivity using single relaxation time approximation at temperature. Calculates only including diagonal term. @@ -1994,7 +1893,7 @@ def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smea if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real + kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels.real,self.gvels.real,self.lifetimes[lf_key]) kappa += kappa.T kappa = kappa/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 @@ -2020,19 +1919,21 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: self.get_heat_capacity(temperature) - scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) -# scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) + scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*1.0e12*2.0*np.pi)/2.0 if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real kappa_nondiag = np.zeros_like(kappa_diag) for iqpt in range(self.nkpt): - for iband in range(self.nband - 1): + for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): - for jband in range(iband + 1, self.nband): - if(self.freqs[iqpt, jband] != 0.0): - vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + for jband in range(self.nband): + if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] != self.freqs[iqpt, iband] and iband != jband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al a1 = (self.freqs[iqpt, jband] + self.freqs[iqpt, iband])/4.0 a2 = self.cp[cp_key][iqpt, iband]/self.freqs[iqpt, iband] + self.cp[cp_key][iqpt, jband]/self.freqs[iqpt, jband] a3 = 0.5*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband]) @@ -2069,7 +1970,6 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, ne, write_lifetimes, else: self.get_heat_capacity(temperature) scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) -# scatt_rates = 1.0/(self.lifetimes[lf_key]*SSCHA_TO_THZ*2.0*np.pi*1.0e12) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real @@ -2081,15 +1981,19 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, ne, write_lifetimes, kappa_nondiag = np.zeros_like(kappa_diag) for iqpt in range(self.nkpt): - for iband in range(self.nband - 1): + for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): - for jband in range(iband + 1, self.nband): - if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] - self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): + if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] - self.freqs[iqpt, iband] != 0.0 and iband != jband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + else: + vel_fact = 1.0 kappa_nondiag += self.freqs[iqpt, iband]*self.freqs[iqpt, jband]*(pops[iqpt, iband] - pops[iqpt, jband])/(self.freqs[iqpt, jband] - self.freqs[iqpt, iband])*\ - np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ + np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real/vel_fact**2*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) - kappa_nondiag = 2.0*kappa_nondiag*HPLANCK/temperature + kappa_nondiag = kappa_nondiag*HPLANCK/temperature kappa_diag += kappa_diag.T kappa_nondiag += kappa_nondiag.T @@ -2113,6 +2017,11 @@ def get_frequencies(self): def get_scattering_rates_isotope(self, isotopes = None): + """ + + Still not implemented! + + """ start_time = time.time() self.scattering_rates_isotope = np.zeros((self.nkpt, self.nband)) @@ -2140,10 +2049,10 @@ def get_scattering_rates_isotope(self, isotopes = None): print('G factor of ' + self.dyn.structure.atoms[i] + ' is ' + format(g_factor[i], '.4f') + '.') for ikpt in range(self.nirrkpt): - jkpt = self.qstar_list[ikpt][0] + jkpt = self.qstar[ikpt][0] curr_scatt_rate = self.get_scattering_rates_isotope_at_q(jkpt, g_factor, av_mass) - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] self.scattering_rates_isotope[jqpt,:] = curr_scatt_rate self.got_scattering_rates_isotopes = True @@ -2159,7 +2068,7 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): for jband in range(self.nband): factor = 0.0 for iat in range(len(self.dyn.structure.atoms)): - factor += g_factor[iat]*np.dot(self.eigvecs[iqpt,iband,3*iat:3*(iat+1)].conj(), self.eigvecs[jqpt,jband,3*iat:3*(iat+1)])**2 + factor += g_factor[iat]*np.dot(self.eigvecs[iqpt,3*iat:3*(iat+1),iband].conj(), self.eigvecs[jqpt,3*iat:3*(iat+1),jband])**2 scatt_rate[iband] += gaussian(self.freqs[iqpt,iband], self.freqs[jqpt,jband], self.sigmas[iqpt, iband])*factor if(np.isnan(scatt_rate[iband])): print(gaussian(self.freqs[iqpt,iband], self.freqs[jqpt,jband], self.sigmas[iqpt, iband]), factor) @@ -2205,7 +2114,7 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) for ikpt in range(self.nirrkpt): - jkpt = self.qstar_list[ikpt][0] + jkpt = self.qstar[ikpt][0] print('Calculating lifetimes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') curr_freq, curr_shift, curr_lw = self.get_lifetimes_at_q(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], temperature) curr_lf = np.divide(np.ones_like(curr_lw, dtype=float), curr_lw, out=np.zeros_like(curr_lw), where=curr_lw!=0.0)/2.0 @@ -2214,8 +2123,8 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): curr_lf[iband] = 0.0 curr_shift[iband] = 0.0 - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lifetimes[jqpt,:] = curr_lf shifts[jqpt,:] = curr_shift print('Shape of lifetimes', lifetimes.shape) @@ -2227,7 +2136,7 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) for ikpt in range(self.nirrkpt): - jkpt = self.qstar_list[ikpt][0] + jkpt = self.qstar[ikpt][0] print('Calculating lifetimes: ' + format(float(ikpt)/float(self.nirrkpt)*100.0, '.2f') + ' %') selfnrg = np.diag(self.get_just_diag_dynamic_bubble(self.kpoint_grid, self.k_points[jkpt], self.sigmas[jkpt], self.freqs[jkpt], temperature)) curr_lf = -1.0*np.divide(selfnrg.imag, self.freqs[jkpt], out=np.zeros_like(self.freqs[jkpt]), where=self.freqs[jkpt]!=0.0)/2.0 @@ -2237,8 +2146,8 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): curr_lf[iband] = 0.0 curr_shifts[iband] = 0.0 - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lifetimes[jqpt,:] = np.divide(np.ones_like(curr_lf, dtype=float), curr_lf, out=np.zeros_like(curr_lf), where=curr_lf!=0.0)/2.0 shifts[jqpt,:] = curr_shifts print('Shape of lifetimes', lifetimes.shape) @@ -2252,9 +2161,9 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter scattering_events = np.zeros(self.nirrkpt, dtype=int) sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): - irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + irrqgrid[:,ikpt] = self.k_points[self.qstar[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) - sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] + sigmas[ikpt] = self.sigmas[self.qstar[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) @@ -2284,8 +2193,8 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter num_scattering_events) for ikpt in range(self.nirrkpt): - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 shifts[jqpt, :] = selfengs[ikpt].real self.lifetimes[lf_key] = lifetimes/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) @@ -2298,9 +2207,9 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter scattering_events = np.zeros(self.nirrkpt, dtype=int) sigmas = np.zeros((self.nirrkpt, self.nband)) for ikpt in range(self.nirrkpt): - irrqgrid[:,ikpt] = self.k_points[self.qstar_list[ikpt][0]].copy() + irrqgrid[:,ikpt] = self.k_points[self.qstar[ikpt][0]].copy() scattering_events[ikpt] = len(self.scattering_grids[ikpt]) - sigmas[ikpt] = self.sigmas[self.qstar_list[ikpt][0]] + sigmas[ikpt] = self.sigmas[self.qstar[ikpt][0]] irrqgrid = np.asfortranarray(irrqgrid) lifetimes = np.zeros((self.nkpt, self.nband)) shifts = np.zeros((self.nkpt, self.nband)) @@ -2329,8 +2238,8 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter gauss_smearing, classical, self.nirrkpt, self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] lifetimes[jqpt,:] = -1.0*np.divide(np.ones_like(selfengs[ikpt].imag, dtype=float), selfengs[ikpt].imag, out=np.zeros_like(selfengs[ikpt].imag), where=selfengs[ikpt].imag!=0.0)/2.0 shifts[jqpt,:] = selfengs[ikpt].real @@ -2359,18 +2268,37 @@ def setup_harmonic_properties(self, smearing_value = 0.00005): for ikpt, kpt in enumerate(self.k_points): self.freqs[ikpt], self.eigvecs[ikpt] = self.get_frequency_at_q(kpt) - #self.gvels[ikpt] = self.get_group_velocity_wigner(kpt) - self.gvels[ikpt] = self.get_group_velocity(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) - #self.gvels[ikpt] = self.get_group_velocity_finite_difference(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) + if(self.group_velocity_mode == 'wigner'): + self.gvels[ikpt], self.ddms[ikpt] = self.get_group_velocity_wigner(kpt) + elif(self.group_velocity_mode == 'analytical'): + self.gvels[ikpt], self.ddms[ikpt] = self.get_group_velocity(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) + elif(self.group_velocity_mode == 'finite_difference'): + self.gvels[ikpt], self.ddms[ikpt] = self.get_group_velocity_finite_difference(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) + else: + raise RuntimeError('Can not recognize the group_velocity_mode!') + self.gvels[ikpt] = self.symmetrize_group_velocity_by_index(self.gvels[ikpt], ikpt) self.symmetrize_group_velocities_over_star() - #self.check_group_velocities() - #self.check_frequencies() + self.check_group_velocities() + self.check_frequencies() self.setup_smearings(smearing_value) print('Harmonic properties are set up!') ################################################################################################################################# + def symmetrize_eigenvectors(self): + + pairs = find_q_mq_pairs(self.k_points) + print('Found ' + str(len(pairs)) + ' q, -q pairs!') + for ipair in range(len(pairs)): + if(np.any(np.abs(self.eigvecs[pairs[0]] - self.eigvecs[pairs[1]].conj()) > 1.0e-6)): + print('Eigenvector symmetry not satisfied!') + self.eigvecs[pairs[0]] = (self.eigvecs[pairs[0]] + self.eigvecs[pairs[1]].conj())/2.0 + self.eigvecs[pairs[1]] = self.eigvecs[pairs[0]].conj() + + + ################################################################################################################################# + def check_frequencies(self): """ @@ -2380,9 +2308,9 @@ def check_frequencies(self): """ for istar in range(self.nirrkpt): - freqs0 = self.freqs[self.qstar_list[istar][0]] - for jqpt in range(1, len(self.qstar_list[istar])): - freqs1 = self.freqs[self.qstar_list[istar][jqpt]] + freqs0 = self.freqs[self.qstar[istar][0]] + for jqpt in range(1, len(self.qstar[istar])): + freqs1 = self.freqs[self.qstar[istar][jqpt]] if(np.any(np.abs(freqs0 - freqs1) > 1.0e-6*np.amax(freqs0))): print('WARNING! Frequencies in star not the same. ', istar, jqpt) print(freqs0) @@ -2394,45 +2322,36 @@ def check_group_velocities(self): """ - Check whether the group velocities for wave vectors in q star are all the same. + Check if group velocities in q star are all related by symmetry operation ! """ - cell = get_spglib_cell(self.dyn) - tot_r = spglib.get_symmetry_dataset(cell)['rotations'] - nsym = len(tot_r) - for i in range(nsym): - tot_r[i] = tot_r[i] - nsym = len(tot_r) - print('Total number of symmetry operations: ', nsym) - - - for istar in range(self.nirrkpt): - q0 = np.dot(self.k_points[self.qstar_list[istar][0]], np.linalg.inv(self.reciprocal_lattice)) - vel0 = self.gvels[self.qstar_list[istar][0]].copy() - for jqpt in range(1, len(self.qstar_list[istar])): - q1 = np.dot(self.k_points[self.qstar_list[istar][jqpt]], np.linalg.inv(self.reciprocal_lattice)) - rotation = np.zeros((3,3)) + for istar in self.qstar: + q0 = self.qpoints[istar[0]] + vel0 = self.gvels[istar[0]].copy() + for iqpt in istar: found_rot = False - for ir in range(0, nsym): - q2 = np.dot(tot_r[ir,:,:], q0) - if(same_vector(q2, q1, np.eye(3))): - #print('Pure rotation') - rotation = np.dot(self.reciprocal_lattice.T, np.dot(tot_r[ir,:,:], np.linalg.inv(self.reciprocal_lattice.T))) + q1 = self.qpoints[iqpt] + for irot in range(len(self.rotations)): + q2 = np.dot(self.rotations[irot].T, q1) + diffq = q2 - q0 + diffq -= np.rint(diffq) + if(np.linalg.norm(diffq) < 1.0e-6): + #rotation = np.dot(self.reciprocal_lattice.T, np.dot(np.linalg.inv(self.rotations[irot].T), np.linalg.inv(self.reciprocal_lattice.T))) + rotation = np.dot(self.reciprocal_lattice.T, np.dot(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) found_rot = True break if(found_rot): - check_if_rotation(rotation, self.symmetry.threshold) if(self.off_diag): - vel1 = np.einsum('ij,klj->kli', np.linalg.inv(rotation), self.gvels[self.qstar_list[istar][jqpt]]) + vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[iqpt]) else: - vel1 = np.einsum('ij,kj->ki', np.linalg.inv(rotation), self.gvels[self.qstar_list[istar][jqpt]]) + vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[iqpt]) if(np.any(np.abs(vel0 - vel1) > 1.0e-4)): - print('Velocities in star not agreeing!', istar, jqpt) + print('Velocities in star not agreeing!', istar, iqpt) print(vel0[np.where(vel0 - vel1 > 1.0e-4)]) print(vel1[np.where(vel0 - vel1 > 1.0e-4)]) else: - print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) + print('Could not find rotation between vectors in star! ', self.qpoints[iqpt], self.qpoints[istar[0]]) ################################################################################################################################# @@ -2451,10 +2370,8 @@ def get_group_velocity(self, q, freqs, eigvecs): is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, q) if(self.off_diag): - tmp_gvel = np.zeros((self.nband, self.nband, 3), dtype = complex) gvel = np.zeros((self.nband, self.nband, 3), dtype = complex) else: - tmp_gvel = np.zeros((self.nband, 3), dtype = complex) gvel = np.zeros((self.nband, 3), dtype = complex) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) @@ -2479,47 +2396,19 @@ def get_group_velocity(self, q, freqs, eigvecs): freqs_matrix = np.einsum('i,j->ij', freqs, freqs) freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) for icart in range(3): - tmp_gvel.append(np.dot(eigvecs.conj(), np.dot(ddynmat[icart], eigvecs.T)).real/2.0*np.sqrt(freqs_matrix)) + tmp_gvel.append(np.dot(eigvecs.T.conj(), np.dot(ddynmat[icart], eigvecs))/2.0*np.sqrt(freqs_matrix)) tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) - #rot_eigvecs = np.zeros_like(eigvecs) - #for ideg, deg in enumerate(degs): - # rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) - #if(is_q_gamma): - # if(self.off_diag): - # for iband in range(self.nband): - # if(freqs[iband] != 0.0): - # for jband in range(self.nband): - # if(freqs[jband] != 0.0): - # tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # #tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # else: - # for iband in range(self.nband): - # if(freqs[iband] != 0.0): - # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - #else: - # if(self.off_diag): - # for iband in range(self.nband): - # for jband in range(self.nband): - # tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # #tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # else: - # for iband in range(self.nband): - # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) if(not self.off_diag): - tmp_gvel = np.einsum('iij->ij', tmp_gvel) + gvel = np.einsum('iij->ij', tmp_gvel) else: for i in range(3): gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 if(np.any(np.isnan(tmp_gvel))): raise RuntimeError('NaN is group velocity matrix!') - gvel = self.symmetrize_group_velocity(tmp_gvel, q) - - return gvel + return gvel, ddynmat.transpose((1,2,0)) ################################################################################################################################# @@ -2547,7 +2436,7 @@ def get_group_velocity_wigner(self, q): ddynmat = [] for icart in range(3): dq = np.zeros_like(q) - dq[icart] = np.sum(np.linalg.norm(self.reciprocal_lattice[:,icart]))/1000.0 + dq[icart] = np.sum(np.amax(np.linalg.norm(self.reciprocal_lattice[:,:], axis = 1)))/100000.0 q1 = q + dq dynmat1 = self.get_dynamical_matrix(q1) sqrt_dynmat1 = self.sqrt_dynamical_matrix(is_q_gamma, dynmat1) @@ -2558,37 +2447,32 @@ def get_group_velocity_wigner(self, q): if(icart == 0): dirdynmat = ddynmat[0].copy() + #rot_eigvecs = np.zeros_like(eigvecs) + #for ideg, deg in enumerate(degs): + # rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) tmp_gvel = [] for icart in range(3): - tmp_gvel.append(np.dot(eigvecs.conj().T, np.dot(ddynmat[icart], eigvecs))) + tmp_gvel.append(np.dot(eigvecs.T.conj(), np.dot(ddynmat[icart], eigvecs))) tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) if(not self.off_diag): - tmp_gvel = np.einsum('iij->ij', tmp_gvel).real + gvel = np.einsum('iij->ij', tmp_gvel).real else: gvel = np.zeros_like(tmp_gvel) for i in range(3): gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 - gvel = self.symmetrize_group_velocity(tmp_gvel, q) - return gvel + return gvel, np.array(ddynmat).transpose((1,2,0)) ################################################################################################################################## - def sqrt_dynamical_matrix(self, is_q_gamma, dm): - - """ - - Taken from the Phono3py code! - - """ - + def sqrt_dynamical_matrix(self, flag_gamma, dm): eigvals, eigvecs = np.linalg.eigh(dm) eigvals = eigvals.real freqs = np.sign(eigvals) * np.sqrt(abs(eigvals)) - if is_q_gamma: + if flag_gamma: freqs[0] = 0.0 eigvecs[:, 0] = 0.0 freqs[1] = 0.0 @@ -2604,7 +2488,7 @@ def sqrt_dynamical_matrix(self, is_q_gamma, dm): return sqrt_dm - ################################################################################################################### + ################################################################################################################################## def get_group_velocity_finite_difference(self, q, freqs, eigvecs): @@ -2644,41 +2528,17 @@ def get_group_velocity_finite_difference(self, q, freqs, eigvecs): freqs_matrix = np.einsum('i,j->ij', freqs, freqs) freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) for icart in range(3): - tmp_gvel.append(np.dot(eigvecs.conj(), np.dot(ddynmat[icart], eigvecs.T))/2.0*np.sqrt(freqs_matrix)) + tmp_gvel.append(np.dot(eigvecs.T.conj(), np.dot(ddynmat[icart], eigvecs))/2.0*np.sqrt(freqs_matrix)) tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) - #rot_eigvecs = np.zeros_like(eigvecs) - #for ideg, deg in enumerate(degs): - # rot_eigvecs[deg, :] = rotate_eigenvectors(dirdynmat, eigvecs[deg, :]) - #if(is_q_gamma): - # if(self.off_diag): - # for iband in range(self.nband): - # if(freqs[iband] != 0.0): - # for jband in range(self.nband): - # if(freqs[jband] != 0.0): - # #gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # else: - # for iband in range(self.nband): - # if(freqs[iband] != 0.0): - # # tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - #else: - # if(self.off_diag): - # for iband in range(self.nband): - # for jband in range(self.nband): - # #tmp_gvel[iband,jband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # tmp_gvel[iband,jband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[jband])).real/2.0/np.sqrt(freqs[jband]*freqs[iband])#*np.sqrt(EV_TO_J/AU) - # else: - # for iband in range(self.nband): - # #tmp_gvel[iband][icart] = np.dot(eigvecs[iband].conj(), np.dot(ddynmat, eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) - # tmp_gvel[iband][icart] = np.dot(rot_eigvecs[iband].conj(), np.dot(ddynmat, rot_eigvecs[iband])).real/2.0/freqs[iband]#*np.sqrt(EV_TO_J/AU) if(not self.off_diag): - tmp_gvel = np.einsum('iij->ij', tmp_gvel).real + gvel = np.einsum('iij->ij', tmp_gvel).real + else: + gvel = np.zeros_like(tmp_gvel) + for i in range(3): + gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 - gvel = self.symmetrize_group_velocity(tmp_gvel, q) - - return gvel + return gvel, np.array(ddynmat).transpose((1,2,0)) ################################################################################################################################## @@ -2702,19 +2562,21 @@ def symmetrize_group_velocity(self, vels, q): cell = get_spglib_cell(self.dyn) tot_r = spglib.get_symmetry_dataset(cell)['rotations'] nsym = len(tot_r) - for i in range(nsym): - tot_r[i] = tot_r[i] + for i in range(self.nsyms): + tot_r[i] = tot_r[i].T rot_q = [] for i in range(nsym): diff = qred- np.dot(tot_r[i,:,:], qred) - if (np.all(np.abs(diff) < self.symmetry.threshold)): + diff -= np.rint(diff) + if (np.all(np.abs(diff) < 1.0e-6)): rot_q.append(tot_r[i,:,:]) if(len(rot_q) > 0): + print('Size of the small group is: ', len(rot_q)) rot_vels = np.zeros_like(vels) for i in range(len(rot_q)): + #rot_q[i] = np.dot(self.reciprocal_lattice.T, np.dot(np.linalg.inv(rot_q[i]), np.linalg.inv(self.reciprocal_lattice.T))) rot_q[i] = np.dot(self.reciprocal_lattice.T, np.dot(rot_q[i], np.linalg.inv(self.reciprocal_lattice.T))) - check_if_rotation(rot_q[i], self.symmetry.threshold) if(self.off_diag): rot_vels += np.einsum('ij,klj->kli', rot_q[i], vels) else: @@ -2729,56 +2591,81 @@ def symmetrize_group_velocity(self, vels, q): return rot_vels - ################################################################################################################################# + ################################################################################################################################ - def symmetrize_group_velocities_over_star(self): + def symmetrize_group_velocity_by_index(self, vels, iqpt): """ - Symmetrize group velocities over q star. + Symmetrize group velocites according to the little group of wave vector. + + vels : group velocities at this wave vector + iqpt : index of the wave vector in question! """ - cell = get_spglib_cell(self.dyn) - tot_r = spglib.get_symmetry_dataset(cell)['rotations'] - nsym = len(tot_r) - for i in range(nsym): - tot_r[i] = tot_r[i] + rot_q = self.rotations[self.little_group[iqpt]].copy() + if(self.off_diag): + for i in range(3): + vels[:,:,i] = (vels[:,:,i] + vels[:,:,i].T)/2.0 - for istar in range(self.nirrkpt): - q0 = np.dot(self.k_points[self.qstar_list[istar][0]], np.linalg.inv(self.reciprocal_lattice)) - vel0 = self.gvels[self.qstar_list[istar][0]].copy() + rot_vels = np.zeros_like(vels) + for rot in rot_q: + #rot_c = np.dot(self.reciprocal_lattice.T, np.dot(np.linalg.inv(rot.T), np.linalg.inv(self.reciprocal_lattice.T))) + rot_c = np.dot(self.reciprocal_lattice.T, np.dot(rot.T, np.linalg.inv(self.reciprocal_lattice.T))) + if(self.off_diag): + rot_vels += np.einsum('ij,klj->kli', rot_c, vels) + else: + rot_vels += np.einsum('ij,kj->ki', rot_c, vels) + rot_vels /= float(len(rot_q)) + + if(self.off_diag): + for i in range(3): + rot_vels[:,:,i] = (rot_vels[:,:,i] + rot_vels[:,:,i].T)/2.0 + + return rot_vels + + ################################################################################################################################# + + def symmetrize_group_velocities_over_star(self): + + for istar in self.qstar: + q0 = self.qpoints[istar[0]] + vel0 = np.zeros_like(self.gvels[istar[0]]) rotations = [] - rotations.append(np.eye(3)) - for jqpt in range(1, len(self.qstar_list[istar])): - q1 = np.dot(self.k_points[self.qstar_list[istar][jqpt]], np.linalg.inv(self.reciprocal_lattice)) - rotation = np.zeros((3,3)) + for iqpt in istar: found_rot = False - for ir in range(0, nsym): - q2 = np.dot(tot_r[ir,:,:], q1) - if(same_vector(q2, q0, np.eye(3))): - rotation = np.dot(self.reciprocal_lattice.T, np.dot(tot_r[ir,:,:], np.linalg.inv(self.reciprocal_lattice.T))) + q1 = self.qpoints[iqpt] + for irot in range(len(self.rotations)): + q2 = np.dot(self.rotations[irot].T, q1) + diffq = q2 - q0 + diffq -= np.rint(diffq) + if(np.linalg.norm(diffq) < 1.0e-6): + #rotation = np.dot(self.reciprocal_lattice.T, np.dot(np.linalg.inv(self.rotations[irot].T), np.linalg.inv(self.reciprocal_lattice.T))) + rotation = np.dot(self.reciprocal_lattice.T, np.dot(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) found_rot = True break if(found_rot): - check_if_rotation(rotation, self.symmetry.threshold) rotations.append(rotation) if(self.off_diag): - vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + vel1 = np.einsum('ij,klj->kli', rotation, self.gvels[iqpt]) else: - vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[self.qstar_list[istar][jqpt]]) + vel1 = np.einsum('ij,kj->ki', rotation, self.gvels[iqpt]) vel0 += vel1 else: - print('Could not find rotation between vectors in star! ', istar, jqpt, self.qstar_list[istar][0], self.qstar_list[istar][jqpt]) - if(len(rotations) != len(self.qstar_list[istar])): - print('Number of rotations does not match number of q points in the star: ', len(rotations), len(self.qstar_list[istar])) + print('Could not find rotation between vectors in star! ') + print(q0) + print(q1) + if(len(rotations) != len(istar)): + print('Number of rotations does not match number of q points in the star: ', len(rotations), len(istar)) vel0 = vel0/float(len(rotations)) - for jqpt in range(len(self.qstar_list[istar])): + for irot, jqpt in enumerate(istar): if(self.off_diag): - self.gvels[self.qstar_list[istar][jqpt]] = np.einsum('ij,klj->kli', np.linalg.inv(rotations[jqpt]), vel0) + self.gvels[jqpt] = np.einsum('ij,klj->kli', np.linalg.inv(rotations[irot]), vel0) else: - self.gvels[self.qstar_list[istar][jqpt]] = np.einsum('ij,kj->ki', np.linalg.inv(rotations[jqpt]), vel0) + self.gvels[jqpt] = np.einsum('ij,kj->ki', np.linalg.inv(rotations[irot]), vel0) + ################################################################################################################################# @@ -2807,7 +2694,7 @@ def get_frequency_at_q(self, q): else: w_q = np.sqrt(w2_q) - return w_q, pols_q.T + return w_q, pols_q ################################################################################################################################### @@ -2822,22 +2709,16 @@ def get_dynamical_matrix(self, q): """ uc_positions = self.dyn.structure.coords.copy() + for ruc in uc_positions: + ruc = find_minimum_vector(ruc, self.unitcell) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat dynmat = np.zeros_like(self.force_constants[0], dtype = complex) - #phases = np.einsum('ij,j->i', self.ruc, q)*2.0*np.pi - #exponents = np.exp(1j*phases) - #dynmat = np.einsum('ijk,i->jk', self.force_constants, exponents) * mm_inv_mat - #for iat in range(len(uc_positions)): - # for jat in range(len(uc_positions)): - # if(iat != jat): - # extra_phase = np.dot(uc_positions[iat] - uc_positions[jat], q)*2.0*np.pi - # dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] *= np.exp(1j*extra_phase) for ir in range(len(self.ruc)): for iat in range(len(uc_positions)): for jat in range(len(uc_positions)): - r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] + r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] phase = np.dot(r, q)*2.0*np.pi dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) dynmat = dynmat*mm_inv_mat @@ -2955,6 +2836,10 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti """ + if(self.group_velocity_mode == 'wigner'): + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + else: + vel_fact = 1.0 with open(filename, 'w+') as outfile: outfile.write('# ' + format('Frequencies (THz)', STR_FMT)) outfile.write(' ' + format('Group velocity x (m/s)', STR_FMT)) @@ -2967,9 +2852,9 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) for icart in range(3): if(self.off_diag): - outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart].real*SSCHA_TO_MS, '.12e')) + outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart]*SSCHA_TO_MS/vel_fact, '.12e')) else: - outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart].real*SSCHA_TO_MS, '.12e')) + outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart]*SSCHA_TO_MS, '.12e')) outfile.write(3*' ' + format(self.sigmas[ikpt][iband]*SSCHA_TO_THZ, '.12e')) outfile.write('\n') @@ -3485,6 +3370,12 @@ def compute_k(inputs): def calculate_mode_gruneisen(self): + """ + + Does not work! + + """ + uc_positions = self.dyn.structure.coords.copy() natom = len(uc_positions) masses = self.dyn.structure.get_masses_array() From 5eadb2042e5a31ea22b85795157e55b9d7b625df Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 12 Oct 2022 12:19:19 +0200 Subject: [PATCH 040/204] Cleaning ... --- cellconstructor/ThermalConductivity.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 70682f54..cdd35eaa 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1456,7 +1456,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 #integrals = (integrate.simps(integrands_plus, axis = len(integrands_plus.shape) - 1) + integrate.simps(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1488,7 +1488,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi - kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels, self.gvels, integrals, self.freqs, self.freqs)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1506,7 +1506,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ - np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband])/vel_fact**2\ + np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real/vel_fact**2\ *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag += kappa_nondiag.T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi From 71f53713d1634e248190a25d08413f915288eb7b Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Sun, 23 Oct 2022 11:10:05 +0200 Subject: [PATCH 041/204] Added no mode mixing calculation! --- FModules/get_lf.f90 | 341 ++++++++++++++++++++++++- FModules/third_order_cond.f90 | 241 ++++++++++++++++- cellconstructor/ThermalConductivity.py | 172 +++++++++---- 3 files changed, 682 insertions(+), 72 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index d5b49a28..c6ec50d4 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -108,7 +108,8 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ endif endif - call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + !call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + call calculate_spectral_function(energies, w_q, self_energy, nat, ne, lineshape) !call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) do i = 1, 3*nat @@ -129,6 +130,141 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ end subroutine calculate_lineshapes + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & + classical, energies, ne, nirrqpt, nat, nfc2, nfc3, n_events, lineshapes) + + use omp_lib + use third_order_cond + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, ne, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat), energies(ne) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt), smear_id(3*nat, nirrqpt) + real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian, classical + real(kind=DP), dimension(nirrqpt, 3*nat, 3*nat, ne), intent(out) :: lineshapes + + integer :: iqpt, i, ie, jqpt, tot_qpt, prev_events, nthreads, iband, jband + integer :: iband1, jband1 + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q +! real(kind=DP), dimension(ne, 3*nat) :: lineshape + real(kind=DP), allocatable, dimension(:,:,:) :: lineshape + complex(kind=DP), allocatable, dimension(:, :, :) :: self_energy, self_energy_cart +! complex(kind=DP), dimension(ne, 3*nat) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + + lineshapes(:,:,:,:) = 0.0_DP + kprim = transpose(inv(rprim)) + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif +! print*, 'Got parallelize' + + !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, self_energy_cart, d2_q, lineshape) & + !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & + !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, lineshapes, & + !$OMP irrqgrid, qgrid, weights, gaussian, classical) + do iqpt = 1, nirrqpt + allocate(lineshape(3*nat, 3*nat, ne), self_energy(ne, 3*nat, 3*nat), self_energy_cart(ne, 3*nat, 3*nat)) +! print*, iqpt + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + lineshape(:,:,:) = 0.0_DP + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) + do iband = 1, 3*nat + d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) + enddo + d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix!' + w_neg_freqs = .True. + endif +! print*, 'Interpolate frequency' + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo +! print*, 'Got grids' + call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & + nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & + energies, .not. parallelize, gaussian, classical, self_energy) + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in self_energy' + endif + + do iband = 1, 3*nat + do jband = 1, 3*nat + do iband1 = 1, 3*nat + do jband1 = 1, 3*nat + self_energy_cart(:, jband, iband) = & + self_energy(:,jband1,iband1)*pols_q(jband1,jband)*conjg(pols_q(iband1,iband)) + enddo + enddo + enddo + enddo + + call calculate_spectral_function_nomode_mixing(energies,d2_q,self_energy_cart,.true.,lineshape,masses,nat,ne) + + lineshapes(iqpt, :, :, :) = lineshape + else + lineshapes(iqpt,:,:,:) = 0.0_DP + endif + deallocate(lineshape, self_energy, self_energy_cart) + + enddo + !$OMP END PARALLEL DO + + + end subroutine calculate_lineshapes_nomode_mixing + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & @@ -244,7 +380,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ endif enddo else - selfengs(iqpt, i) = complex(0.0_DP, 0.0_DP) + selfengs(iqpt, :) = complex(0.0_DP, 0.0_DP) endif deallocate(self_energy) @@ -285,19 +421,34 @@ subroutine solve_selfconsistent_equation(ne, nband, w_q, self_energy, energies, enddo rew = dble(self_energy(ie0-1, iband)) + (curr_freq - energies(ie-1))*& (dble(self_energy(ie0,iband)) - dble(self_energy(ie0-1, iband)))/den - curr_freq = sqrt(w_q(iband)**2 + rew) - d_freq = curr_freq - prev_freq - enddo - omega(iband) = curr_freq - do ie = 2, ne - if(omega(iband) - energies(ie) < 0.0_DP .and. omega(iband) - energies(ie-1) > 0.0_DP) then - ie0 = ie + if(w_q(iband)**2 + rew > 0.0_DP) then + curr_freq = sqrt(w_q(iband)**2 + rew) + else + curr_freq = 0.0_DP EXIT endif + d_freq = curr_freq - prev_freq + if(curr_freq .ne. curr_freq) then + print*, 'NaN in selfconsistent procedure!' + print*, ie0, self_energy(ie0-1, iband), self_energy(ie0, iband), rew, w_q(iband)**2 + STOP + endif enddo - imw = aimag(self_energy(ie0-1, iband)) + (omega(iband) - energies(ie-1))*& - (aimag(self_energy(ie0,iband)) - aimag(self_energy(ie0-1, iband)))/den - tau(iband) = imw/2.0_DP/w_q(iband) + omega(iband) = curr_freq + if(curr_freq > 0.0_DP) then + do ie = 2, ne + if(omega(iband) - energies(ie) < 0.0_DP .and. omega(iband) - energies(ie-1) > 0.0_DP) then + ie0 = ie + EXIT + endif + enddo + imw = aimag(self_energy(ie0-1, iband)) + (omega(iband) - energies(ie-1))*& + (aimag(self_energy(ie0,iband)) - aimag(self_energy(ie0-1, iband)))/den + tau(iband) = imw/2.0_DP/w_q(iband) + else + omega(iband) = 0.0_DP + tau(iband) = 0.0_DP + endif else omega(iband) = 0.0_DP tau(iband) = 0.0_DP @@ -901,6 +1052,172 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 !$OMP END PARALLEL DO ! print*, 'Finished with self energy!' end subroutine calculate_self_energy_P + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2, nfc3, ne, qgrid, & + weights, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear, T, energies, & + parallelize, gaussian, classical, self_energy) + + use omp_lib + use third_order_cond + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nqpt, nat, nfc2, nfc3, ne + integer, intent(in) :: weights(nqpt) + real(kind=DP), intent(in) :: w_q(3*nat), qpt(3), qgrid(3,nqpt) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat), kprim(3,3) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2), pos(3, nat) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: masses(nat) + real(kind=DP), intent(in) :: smear(3*nat), energies(ne) + real(kind=DP), intent(in) :: T + complex(kind=DP), intent(in) :: pols_q(3*nat,3*nat) + logical, intent(in) :: is_q_gamma, parallelize, gaussian, classical + complex(kind=DP), intent(out) :: self_energy(ne, 3*nat, 3*nat) + + integer :: jqpt, iat, jat, kat, i, j, k, i1, j1, k1 + real(kind=DP), allocatable, dimension(:) :: kpt, mkpt, w2_k, w2_mk_mq, w_k, w_mk_mq + real(kind=DP), allocatable, dimension(:, :) :: freqs_array + real(kind=DP), allocatable, dimension(:, :, :) :: mass_array + complex(kind=DP), allocatable, dimension(:, :, :) :: selfnrg + complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols + logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg + logical, dimension(3) :: if_gammas + + + self_energy = complex(0.0_DP, 0.0_DP) + !$OMP PARALLEL DO IF(parallelize) & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & + !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & + !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & + !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & + !$OMP REDUCTION(+:self_energy) + do jqpt = 1, nqpt +! print*, jqpt + allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) + allocate(selfnrg(ne, 3*nat, 3*nat)) + allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) + allocate(kpt(3), mkpt(3)) + allocate(w2_k(3*nat), w2_mk_mq(3*nat), w_k(3*nat), w_mk_mq(3*nat)) + allocate(freqs_array(3*nat, 3)) + is_k_neg = .False. + is_mk_mq_neg = .False. + ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3(:,:,:) = complex(0.0_DP, 0.0_DP) + d3_pols(:,:,:) = complex(0.0_DP, 0.0_DP) + + kpt = qgrid(:, jqpt) + mkpt = -1.0_DP*qpt - kpt + call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + + call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) + call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) + if(any(w2_k < 0.0_DP) .and. .not. is_k_gamma) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_k_gamma + print*, kpt + print*, vec_dot_mat(qpt, inv(kprim)) + print*, vec_dot_mat(kpt, inv(kprim)) + print*, vec_dot_mat(mkpt, inv(kprim)) + print*, kprim + print*, w2_k + is_k_neg = .True. + endif + if(any(w2_mk_mq < 0.0_DP) .and. .not. is_mk_mq_gamma) then + print*, 'Negative eigenvalue of dynamical matrix! Exit!', is_mk_mq_gamma, 'mk_mq_gamma' + print*, mkpt + print*, vec_dot_mat(qpt, inv(kprim)) + print*, vec_dot_mat(kpt, inv(kprim)) + print*, vec_dot_mat(mkpt, inv(kprim)) + print*, kprim + print*, w2_mk_mq + is_mk_mq_neg = .True. + endif +! print*, 'Calculated frequencies! ' + if(.not. is_k_neg .and. .not. is_mk_mq_neg) then + w_k = sqrt(w2_k) + w_mk_mq = sqrt(w2_mk_mq) + + do iat = 1, nat + do i = 1, 3 + do jat = 1, nat + do j = 1, 3 + do kat = 1, nat + do k = 1, 3 + d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & + ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& + /sqrt(masses(iat)*masses(jat)*masses(kat)) + enddo + enddo + enddo + enddo + enddo + enddo +! d3 = ifc3*mass_array + +! do i = 1, 3*nat +! do j = 1, 3*nat +! do k = 1, 3*nat +! do i1 = 1, 3*nat +! do j1 = 1, 3*nat +! do k1 = 1, 3*nat +! d3_pols(k,j,i) = d3_pols(k,j,i) + & +! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) +! enddo +! enddo +! enddo +! enddo +! enddo +! enddo + + do i = 1, 3*nat + do i1 = 1, 3*nat + d3_pols(:,:,i) = d3_pols(:,:,i) + & + matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + enddo + enddo +! print*, 'Got d3pols' + + freqs_array(:, 1) = w_q + freqs_array(:, 2) = w_k + freqs_array(:, 3) = w_mk_mq + + if_gammas(1) = is_q_gamma + if_gammas(2) = is_k_gamma + if_gammas(3) = is_mk_mq_gamma + + selfnrg = complex(0.0_DP,0.0_DP) + call compute_full_dynamic_bubble_single(energies, smear, T, freqs_array, if_gammas, & + d3_pols, ne, 3*nat, gaussian, classical, selfnrg) +! print*, 'Got selfnrg!' + self_energy = self_energy + selfnrg*dble(weights(jqpt)) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN for jqpt', jqpt + endif + deallocate(ifc3, d3, d3_pols, selfnrg) + deallocate(pols_k, pols_mk_mq) + deallocate(kpt, mkpt) + deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) + deallocate(freqs_array) + else + deallocate(ifc3, d3, d3_pols, selfnrg) + deallocate(pols_k, pols_mk_mq) + deallocate(kpt, mkpt) + deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) + deallocate(freqs_array) + endif + enddo + !$OMP END PARALLEL DO +! print*, 'Finished with self energy!' + end subroutine calculate_self_energy_full !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index b2453633..55a1746e 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -17,13 +17,13 @@ subroutine interpol_v2(fc,R2,R3,pos,q2,q3,fc_interp,n_blocks,nat) COMPLEX(DP) :: phase, phase1 INTEGER :: i_block, a,b,c ! - fc_interp = cmplx(0._dp, 0._dp) + fc_interp = cmplx(0._dp, 0._dp, kind=DP) ! DO i_block = 1, n_blocks !arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) arg = tpi*(dot_product(q2, R2(:,i_block)) + dot_product(q3, R3(:,i_block))) - phase = exp(cmplx(0.0_DP, arg))!CMPLX(Cos(arg),Sin(arg), kind=DP) + phase = exp(cmplx(0.0_DP, arg,kind=DP))!CMPLX(Cos(arg),Sin(arg), kind=DP) fc_interp = fc_interp + phase*fc(i_block,:,:,:) ! @@ -69,6 +69,70 @@ subroutine interpol_v3(fc,pos,R2,R3,q1,q2,q3,fc_interp,n_blocks,nat) end subroutine interpol_v3 + subroutine compute_full_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, & + classical, bubble) + + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + ! + complex(kind=DP), dimension(ne,n_mod,n_mod),intent(OUT) :: bubble + ! + integer, intent(IN) :: ne + real(kind=DP), intent(IN) :: energies(ne) + real(kind=DP), intent(IN) :: sigma(n_mod) + real(kind=DP), intent(IN) :: T + real(kind=DP), intent(IN) :: freq(n_mod,3) + logical , intent(IN) :: gaussian + logical , intent(IN) :: is_gamma(3) + logical , intent(IN) :: classical + complex(kind=DP), dimension(n_mod,n_mod,n_mod), intent(IN) :: D3 + integer, intent(IN) :: n_mod + ! + real(kind=DP) :: q2(n_mod,3),q3(n_mod,3), curr_sigma + complex(kind=DP) :: Lambda_23(ne) + integer :: i, rho2, rho3, nu,mu + logical, parameter :: static_limit = .false. + + q2(:,1)=freq(:,2) + q3(:,1)=freq(:,3) + + q2(:,2)=0.0_dp + q3(:,2)=0.0_dp + do i = 1, n_mod + if (.not. is_gamma(2) .or. i > 3) q2(i,2)=1.0_dp/freq(i,2) + if (.not. is_gamma(3) .or. i > 3) q3(i,2)=1.0_dp/freq(i,3) + end do + + if(classical) then + call eq_freq(T, n_mod, freq(:,2), q2(:,3)) + call eq_freq(T, n_mod, freq(:,3), q3(:,3)) + else + call bose_freq(T, n_mod, freq(:,2), q2(:,3)) + call bose_freq(T, n_mod, freq(:,3), q3(:,3)) + endif + ! + bubble=cmplx(0.0_dp,0.0_dp,kind=DP) + ! + DO rho3=1,n_mod + DO rho2=1,n_mod + ! + curr_sigma = (sigma(rho2) + sigma(rho3))/2.0_DP + call Lambda_dynamic_single(ne,energies,curr_sigma,T,static_limit,q2(rho2,:),q3(rho3,:), gaussian, Lambda_23) + ! + DO nu = 1,n_mod + DO mu = 1,n_mod + bubble(:,mu,nu) = bubble(:,mu,nu) + & + CONJG(D3(mu,rho2,rho3))*Lambda_23*D3(nu,rho2,rho3) + END DO + END DO + ! + END DO + END DO + ! + end subroutine compute_full_dynamic_bubble_single + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3,ne,n_mod, gaussian, & classical, bubble) implicit none @@ -107,7 +171,7 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, call bose_freq(T, n_mod, freq(:,3), q3(:,3)) endif - bubble=CMPLX(0.0_dp,0.0_dp) + bubble=CMPLX(0.0_dp,0.0_dp, kind=DP) DO rho3=1,n_mod DO rho2=1,n_mod @@ -122,6 +186,14 @@ subroutine compute_diag_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, bubble(:,mu) = bubble(:,mu) + & CONJG(D3(mu,rho2,rho3))*Lambda_23*D3(mu,rho2,rho3) ! + if(any(bubble(:,mu) .ne. bubble(:,mu))) then + if(any(D3 .ne. D3)) then + print*, 'Its D3' + else + print*, 'Its Lambda_23' + endif + STOP + endif END DO ! END DO @@ -166,7 +238,7 @@ subroutine compute_perturb_selfnrg_single(sigma,T,freq,is_gamma,D3,n_mod, gaussi endif - selfnrg=CMPLX(0.0_dp,0.0_dp) + selfnrg=CMPLX(0.0_dp,0.0_dp,kind=DP) DO mu = 1,n_mod DO rho3=1,n_mod @@ -283,7 +355,13 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus re_p = 0.0_DP endif ctm_P = CMPLX(re_p, im_p, kind=DP) - + if(ctm_P .ne. ctm_P) then + print*, re_p, im_p + print*, bose_P, gaussian_function(energies(ie) - omega_P, sigma) + print*, energies(ie), omega_P, sigma + print*, '361' + STOP + endif im_p = bose_M *gaussian_function(energies(ie) + omega_M, sigma) im_p1 = bose_M *gaussian_function(energies(ie) - omega_M, sigma) if(energies(ie) + omega_M .ne. 0.0_DP) then @@ -297,6 +375,13 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus re_p1 = 0.0_DP endif ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) + if(ctm_M .ne. ctm_M) then + print*, '376' + print*, re_p, im_p, re_p1, im_p1 + print*, bose_M, gaussian_function(energies(ie) + omega_M, sigma), & + gaussian_function(energies(ie) - omega_M, sigma) + STOP + endif ctm(ie) = ctm_P + ctm_M ENDDO ELSE @@ -385,6 +470,80 @@ subroutine Lambda_dynamic_value_single(n_mod,value,sigma,T,w_q2,w_q3,gaussian,La ENDIF ! end subroutine Lambda_dynamic_value_single + + subroutine calculate_spectral_function(ener, d2_freq, selfnrg, nat, ne, spectralf) + + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + real(kind=dp),parameter :: pi = 3.141592653589793_dp + ! + real(kind=dp), intent(in) :: ener(ne) + integer, intent(in) :: ne,nat + real(kind=dp), intent(in) :: d2_freq(3*nat) + complex(kind=dp), intent(in) :: selfnrg(ne,3*nat) + ! + real(kind=dp), intent(out) :: spectralf(ne,3*nat) + ! + integer :: nat3,mu,ie, iband + real(kind=dp) :: a,b + complex(kind=dp), dimension(ne, 3*nat) :: zq + + do iband = 1, 3*nat + zq(:,iband) = sqrt(d2_freq(iband)**2 + selfnrg(:,iband)) + do ie = 1, ne + a = 0.0_DP + b = 0.0_DP + if(((ener(ie) - dble(zq(ie, iband)))**2 + aimag(zq(ie,iband))**2) .ne. 0.0_DP) then + a = -1.0_DP*aimag(zq(ie,iband))/((ener(ie) - dble(zq(ie, iband)))**2 + aimag(zq(ie,iband))**2) + endif + if(((ener(ie) + dble(zq(ie, iband)))**2 + aimag(zq(ie,iband))**2) .ne. 0.0_DP) then + b = aimag(zq(ie,iband))/((ener(ie) + dble(zq(ie, iband)))**2 + aimag(zq(ie,iband))**2) + endif + spectralf(ie, iband) = (a + b)/2.0_DP/pi + enddo + enddo + + end subroutine calculate_spectral_function + + subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectralf,mass,nat,ne) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + real(kind=dp),parameter :: twopi = 6.283185307179586_dp + ! + real(kind=dp), intent(in) :: mass(nat), ener(ne) + integer, intent(in) :: ne,nat + complex(kind=dp), intent(in) :: d2(3*nat,3*nat) + complex(kind=dp), intent(in) :: Pi(ne,3*nat,3*nat) + logical, intent(in) :: notransl + ! + real(kind=dp), intent(out) :: spectralf(3*nat, 3*nat, ne) + ! + integer :: nat3,n,m,ie + complex(kind=dp) :: G(3*nat,3*nat) + complex(kind=dp) :: fact + + nat3=3*nat + + spectralf=0.0_dp + ! + DO ie = 1,ne + G=cmplx(0.0_dp,0.0_dp,kind=DP) + FORALL (m=1:nat3, n=1:nat3) + G(n,m) = -Pi(ie,n,m) + END FORALL + G=G-d2 + DO n=1,nat3 + G(n,n)=G(n,n)+(ener(ie))**2 + ENDDO + G = cinv(G) + IF ( notransl ) THEN + CALL eliminate_transl(G,mass,nat) + END IF + spectralf(:,:,ie)=spectralf(:,:,ie)-2.0_DP*DIMAG(G)*ener(ie)/twopi + ENDDO + ! + + end subroutine calculate_spectral_function_nomode_mixing ! ! ======================== accessory routines ======================================== ! @@ -479,5 +638,77 @@ FUNCTION gaussian_function(x,sigma) gaussian_function = exp(-0.5_DP*(x/sigma)**2)/sqrt(2.0_DP/PI)/sigma ! multiplied with pi END FUNCTION + + SUBROUTINE eliminate_transl(A,mass,nat) + ! + IMPLICIT NONE + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + INTEGER, intent(in) :: nat + COMPLEX(DP), intent(inout) :: A(3*nat,3*nat) + real(kind=dp), intent(in) :: mass(nat) + + COMPLEX(DP) :: QAUX(3,3,nat,nat) + COMPLEX(DP) :: Q(nat*3,nat*3) + REAL(DP) :: Mtot,mi,mj + INTEGER :: i,j,alpha,beta + ! + ! DEFINE Q=1-P, P is TRANSLATION PROJECTOR + QAUX=(0.0_DP,0.0_DP) + ! build -P + Mtot=SUM(mass) + DO i=1,nat + DO j=1,nat + mj=mass(j) + mi=mass(i) + DO alpha=1,3 + QAUX(alpha,alpha,i,j)=-(1.0_dp,0.0_dp)*SQRT(mi*mj)/Mtot + END DO + END DO + END DO + ! build Q + DO i=1,nat + DO alpha=1,3 + QAUX(alpha,alpha,i,i)=1.0_dp+QAUX(alpha,alpha,i,i) + END DO + END DO + ! + DO j=1, nat + DO i=1, nat + DO alpha=1,3 + DO beta=1,3 + Q(3*(i-1)+alpha,3*(j-1)+beta)=QAUX(alpha,beta,i,j) + END DO + END DO + END DO + END DO + ! PROJECT + A=matmul(A,Q) + ! + END SUBROUTINE eliminate_transl + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + function cinv(A) result(Ainv) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + complex(kind=DP),intent(in) :: A(:,:) + complex(kind=DP) :: Ainv(size(A,1),size(A,2)) + complex(kind=DP) :: work(size(A,1)) ! work array for LAPACK + integer :: n,info,ipiv(size(A,1)) ! pivot indices + + ! Store A in Ainv to prevent it from being overwritten by LAPACK + Ainv = A + n = size(A,1) + ! ZGETRF computes an LU factorization of a general M-by-N matrix A + ! using partial pivoting with row interchanges. + call ZGETRF(n,n,Ainv,n,ipiv,info) + if (info.ne.0) stop 'Matrix is numerically singular!' + ! ZGETRI computes the inverse of a matrix using the LU factorization + ! computed by zGETRF. + call ZGETRI(n,Ainv,n,ipiv,work,n,info) + if (info.ne.0) stop 'Matrix inversion failed!' + end function cinv end module diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index cdd35eaa..b5a53684 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1189,6 +1189,8 @@ def setup_smearings(self, smearing_value = 0.00005): min_smear = np.amax(self.sigmas)/100.0 # We can't have scattering zero for modes with 0 group velocity, so we set it to this number! self.sigmas[self.sigmas < min_smear] = min_smear #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 + if(np.all(self.sigmas == 0.0)): + raise RuntimeError('All smearing values are zero!') elif(self.smearing_type == 'constant'): self.sigmas[:,:] = smearing_value @@ -1515,7 +1517,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga ################################################################################################################################# - def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = False): + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', no_mode_mixing = False, gauss_smearing = False): """ Calculate phonon lineshapes in full Brillouin zone. @@ -1532,6 +1534,9 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort self.delta_omega = energies[1] - energies[0] ls_key = format(temperature, '.1f') + if(no_mode_mixing): + print('WARNING! no_mode_mixing approach has been selected. Calculation of kappa in GK will not be possible!') + if(method == 'python'): lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) @@ -1558,9 +1563,12 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort elif(method == 'fortran'): - lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) + if(no_mode_mixing): + lineshapes = np.zeros((self.nkpt, self.nband, self.nband, len(energies))) + else: + lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) if(not self.set_up_scattering_grids): - self.set_scattering_grids_fortran() + self.set_scattering_grids_simple() irrqgrid = np.zeros((3, self.nirrkpt)) scattering_events = np.zeros(self.nirrkpt, dtype=int) @@ -1589,25 +1597,39 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort if(self.cp_mode == 'classical'): classical = True - curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ - self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ - self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ - self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + if(no_mode_mixing): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_nomode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + else: + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(self.nirrkpt): jkpt = self.qstar[ikpt][0] - if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): - for iband in range(self.nband): - if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): - curr_ls[ikpt, iband] = 0.0 - if(write_lineshapes): - filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') - self.write_lineshape(filename, curr_ls[ikpt], jkpt, energies) + if(not no_mode_mixing): + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): + for iband in range(self.nband): + if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): + curr_ls[ikpt, iband] = 0.0 for iqpt in range(len(self.qstar[ikpt])): jqpt = self.qstar[ikpt][iqpt] - lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 + if(no_mode_mixing): + #for iband in range(self.nband): + # for jband in range(self.nband): + # curr_ls[ikpt, iband,jband,:] = curr_ls[ikpt, iband,jband,:]/np.sum(curr_ls[ikpt,iband,jband,:])/(energies[1]-energies[0]) # Forcing the normalization. Not sure if the best option! + lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:] + else: + lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 + if(write_lineshapes): + filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') + self.write_lineshape(filename, lineshapes[ikpt], jkpt, energies, no_mode_mixing) print('Shape of lineshapes', lineshapes.shape) self.lineshapes[ls_key] = lineshapes @@ -1687,7 +1709,7 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False ################################################################################################################################## - def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, kpoints = None, start_nkpts = 100): + def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, no_mode_mixing = False, kpoints = None, start_nkpts = 100): """ Calculate phonon lineshapes in full Brillouin zone. @@ -1703,6 +1725,8 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec start_time = time.time() tics = [] + distances = [] + segments = [] if(kpoints is None): import seekpath rat = np.dot(self.dyn.structure.coords, np.linalg.inv(self.dyn.structure.unit_cell)) @@ -1726,21 +1750,29 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec print(len(tics), len(segments) + 1) kpoints = np.array(kpoints) else: - kpoints = kpoints#np.dot(kpoints, self.reciprocal_lattice) + kpoints = np.array(kpoints)#np.dot(kpoints, self.reciprocal_lattice) + distances = np.zeros(len(kpoints), dtype=float) + for ikpt in range(1, len(kpoints)): + distances[ikpt] = distances[ikpt - 1] + np.linalg.norm(kpoints[ikpt] - kpoints[ikpt - 1]) + if(len(distances) > 1): + distances /= distances[-1] nkpts = len(kpoints) freqs = np.zeros((nkpts, self.nband)) for ikpt in range(nkpts): freqs[ikpt], _ = self.get_frequency_at_q(kpoints[ikpt]) maxfreq = np.amax(freqs)*2.1 - energies = np.arange(ne, dtype=float)/float(ne)*maxfreq + energies = (np.arange(ne, dtype=float) + 1.0)/float(ne)*maxfreq - lineshapes = np.zeros((nkpts, self.nband, ne)) + if(no_mode_mixing): + lineshapes = np.zeros((nkpts, self.nband, self.nband, ne)) + else: + lineshapes = np.zeros((nkpts, self.nband, ne)) irrqgrid = kpoints.T scattering_events = np.zeros(nkpts, dtype=int) sigmas = np.zeros((nkpts, self.nband)) - sigmas[:,:] = self.sigmas[0,0] + sigmas[:,:] = np.amax(self.sigmas) for ikpt in range(nkpts): scattering_events[ikpt] = len(self.scattering_qpoints) irrqgrid = np.asfortranarray(irrqgrid) @@ -1765,18 +1797,29 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec if(self.cp_mode == 'classical'): classical = True - curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ - self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ - self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ - self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + if(no_mode_mixing): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_nomode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + else: + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(nkpts): - if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, kpoints[ikpt])): - for iband in range(self.nband): - if(freqs[ikpt, iband] < np.amax(freqs[ikpt])*1.0e-6): - curr_ls[ikpt, iband] = 0.0 - lineshapes[ikpt,:,:] = curr_ls[ikpt,:,:]*2.0 + if(not no_mode_mixing): + if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, kpoints[ikpt])): + for iband in range(self.nband): + if(freqs[ikpt, iband] < np.amax(freqs[ikpt])*1.0e-6): + curr_ls[ikpt, iband] = 0.0 + if(no_mode_mixing): + lineshapes[ikpt,:,:,:] = curr_ls[ikpt,:,:,:] + else: + lineshapes[ikpt,:,:] = curr_ls[ikpt,:,:]*2.0 with open('Qpoints_along_line', 'w+') as outfile: for ikpt in range(nkpts): @@ -1786,33 +1829,45 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec outfile.write('\n') with open(filename, 'w+') as outfile: - outfile.write('# Path and tics: \n') - outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) - for i in range(len(segments) - 1): - if(segments[i][1] == segments[i + 1][0]): - outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) - else: - outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) - outfile.write(' ' + segments[len(segments)-1][1] + ' ' + format(tics[len(segments)], '.8f') + '\n') - outfile.write('# normalized distance energy (THz) lineshape (1/THz) \n') + if(len(tics) > 0 and len(segments) > 0): + outfile.write('# Path and tics: \n') + outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) + for i in range(len(segments) - 1): + if(segments[i][1] == segments[i + 1][0]): + outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) + else: + outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) + outfile.write(' ' + segments[len(segments)-1][1] + ' ' + format(tics[len(segments)], '.8f') + '\n') + outfile.write('# normalized distance energy (THz) lineshape (1/THz) \n') + else: + outfile.write('# User defined kpoint line ... \n') for ikpt in range(nkpts): for ie in range(ne): outfile.write(' ' + format(distances[ikpt], '.12e')) outfile.write(' ' + format(energies[ie]*SSCHA_TO_THZ, '.12e')) for iband in range(self.nband): - outfile.write(' ' + format(lineshapes[ikpt,iband,ie]/SSCHA_TO_THZ, '.12e')) + if(no_mode_mixing): + for jband in range(self.nband): + outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie]/SSCHA_TO_THZ, '.12e')) + else: + outfile.write(' ' + format(lineshapes[ikpt,iband,ie]/SSCHA_TO_THZ, '.12e')) + if(no_mode_mixing): + outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie])/SSCHA_TO_THZ, '.12e')) outfile.write('\n') outfile.write('\n') with open(filename + '_phonons', 'w+') as outfile: - outfile.write('# Path and tics: \n') - outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) - for i in range(len(segments) - 1): - if(segments[i][1] == segments[i + 1][0]): - outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) - else: - outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) - outfile.write(' ' + segments[-1][1] + ' ' + format(tics[-1], '.8f') + '\n') + if(len(tics) > 0 and len(segments) > 0): + outfile.write('# Path and tics: \n') + outfile.write('# ' + segments[0][0] + ' ' + format(tics[0], '.8f')) + for i in range(len(segments) - 1): + if(segments[i][1] == segments[i + 1][0]): + outfile.write(' ' + segments[i][1] + ' ' + format(tics[i+1], '.8f')) + else: + outfile.write(' ' + segments[i][1] + ' | ' + segments[i+1][0] + ' ' + format(tics[i+1], '.8f')) + outfile.write(' ' + segments[-1][1] + ' ' + format(tics[-1], '.8f') + '\n') + else: + outfile.write('# User defined kpoints ... \n') outfile.write('# normalized distance frequency (THz) \n') for ikpt in range(nkpts): outfile.write(' ' + format(distances[ikpt], '.12e')) @@ -1823,16 +1878,17 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec print('Calculated SSCHA lineshapes in: ', time.time() - start_time) ################################################################################################################################## - def write_lineshape(self, filename, curr_ls, jkpt, energies): + def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): """ Function to write phonon lineshapes onto a file. - filename : title of the file at which lineshape is to be written. - curr_ls : lineshape to be written - jkpt : the index of the k point for which lineshapes are to be written - energies : frequencies at which lineshapes have been calculated + filename : title of the file at which lineshape is to be written. + curr_ls : lineshape to be written + jkpt : the index of the k point for which lineshapes are to be written + energies : frequencies at which lineshapes have been calculated + no_mode_mixing : Defines the shape of input curr_ls. if true curr_ls = (nband, nband, ne) """ @@ -1848,7 +1904,13 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies): for ien in range(len(energies)): outfile.write(3*' ' + format(energies[ien]*SSCHA_TO_THZ, '.12e')) for iband in range(self.nband): - outfile.write(3*' ' + format(curr_ls[iband, ien]/SSCHA_TO_THZ, '.12e')) + if(no_mode_mixing): + for jband in range(self.nband): + outfile.write(3*' ' + format(curr_ls[iband, jband, ien]/SSCHA_TO_THZ, '.12e')) + else: + outfile.write(3*' ' + format(curr_ls[iband, ien]/SSCHA_TO_THZ, '.12e')) + if(no_mode_mixing): + outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien])/SSCHA_TO_THZ, '.12e')) outfile.write('\n') ################################################################################################################################## From b14d5b656727cea3b55607f356403e1cd19548ec Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 16 Nov 2022 12:30:55 +0100 Subject: [PATCH 042/204] Fix lint errors --- cellconstructor/Spectral.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index e8d4e306..3bb15bb7 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -569,7 +569,7 @@ def get_static_correction_along_path_multiprocessing(dyn, lengthT = x_length_exp.T result = [] parameters = zip(iq_list, q_list,itertools.repeat(tensor2),itertools.repeat(tensor3), - itertools.repeat(k_grid),itertools.repeat(T), + itertools.repeat(k_grid),itertools.repeat(T),itertools.repeat(dyn), itertools.repeat(mm_mat),itertools.repeat(name_dyn), itertools.repeat(frequencies),itertools.repeat(v2_wq), itertools.repeat(print_dyn),itertools.repeat(lengthT)) @@ -601,7 +601,7 @@ def get_static_correction_along_path_multiprocessing(dyn, # ================================================================================== def multiprocessing_work_static_correction_along_path(iq,q,tensor2,tensor3,k_grid,T, - mm_mat,name_dyn,frequencies,v2_wq,print_dyn,lengthT): + dyn,mm_mat,name_dyn,frequencies,v2_wq,print_dyn,lengthT): print("iq=",iq) dynq, v2_wq[iq,:] = get_static_bubble(tensor2=tensor2, tensor3=tensor3, k_grid=k_grid, q=np.array(q), @@ -2268,7 +2268,7 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) tensor2.Center() - structure = tensor2.unitcell_structure + # structure = tensor2.unitcell_structure @@ -2493,6 +2493,7 @@ def findne(val,e0,de): res_os=np.zeros((n_mod,2),dtype=np.float64) # one-shot shifted freq and linewidth res_pert=np.zeros((n_mod,2),dtype=np.float64) # perturbative shifted freq and linewidth + structure = tensor2.unitcell_structure is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q_path[iq]) for ifreq in range(n_mod): done=False From 144fee17baa6e4cbad0612db314affe68285ce86 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 17 Nov 2022 10:37:32 +0100 Subject: [PATCH 043/204] skeleton function for dielectric --- cellconstructor/Spectral.py | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3bb15bb7..3b9bad9b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3143,3 +3143,32 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") + +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... + """ + Input data: + omega = Frequency + epsilon_inf = dielctric constant of vacuum + N = + a = atom a -> M(a) mass of atom a + b = atom b -> Z(b) atomic number of atom b + nu = damping constant + --------- + Z() = Born effective charge + M() = Atomic masses + e() = + omega_nu = resonant frequency + Big_omega = + """ + #electric_charge = 4.803e-10 #Fr (CGS) + electric_charge = 1.602176462e-19 #C (SI) + + response1 = -(N/Big_omega) * electric_charge**2 + for a in range(atom_a): + for b in range(atom_b): + temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) + response2 += temp + response_function = response1*response2 + + epsilon=epsilon_inf+4*np.pi*response_function + return 0 From 9f36b5efec2073a69e1c30fbccc70716a3ed4ab6 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 17 Nov 2022 10:39:57 +0100 Subject: [PATCH 044/204] Added comments --- cellconstructor/Spectral.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3b9bad9b..b012fccc 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3159,6 +3159,8 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleto e() = omega_nu = resonant frequency Big_omega = + Output: + epsilon = Dielectric function (SI) """ #electric_charge = 4.803e-10 #Fr (CGS) electric_charge = 1.602176462e-19 #C (SI) From 29f0ba091244ce7ba428d96bf68a56f452a42d38 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 17 Nov 2022 10:44:46 +0100 Subject: [PATCH 045/204] Commenting the skeleton of the dielectric function for lint reasons --- cellconstructor/Spectral.py | 60 ++++++++++++++++++------------------- 1 file changed, 30 insertions(+), 30 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index b012fccc..b801b10e 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,33 +3144,33 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... - """ - Input data: - omega = Frequency - epsilon_inf = dielctric constant of vacuum - N = - a = atom a -> M(a) mass of atom a - b = atom b -> Z(b) atomic number of atom b - nu = damping constant - --------- - Z() = Born effective charge - M() = Atomic masses - e() = - omega_nu = resonant frequency - Big_omega = - Output: - epsilon = Dielectric function (SI) - """ - #electric_charge = 4.803e-10 #Fr (CGS) - electric_charge = 1.602176462e-19 #C (SI) - - response1 = -(N/Big_omega) * electric_charge**2 - for a in range(atom_a): - for b in range(atom_b): - temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) - response2 += temp - response_function = response1*response2 - - epsilon=epsilon_inf+4*np.pi*response_function - return 0 +# def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... +# """ +# Input data: +# omega = Frequency +# epsilon_inf = dielctric constant of vacuum +# N = +# a = atom a -> M(a) mass of atom a +# b = atom b -> Z(b) atomic number of atom b +# nu = damping constant +# --------- +# Z() = Born effective charge +# M() = Atomic masses +# e() = +# omega_nu = resonant frequency +# Big_omega = +# Output: +# epsilon = Dielectric function (SI) +# """ +# #electric_charge = 4.803e-10 #Fr (CGS) +# electric_charge = 1.602176462e-19 #C (SI) +# +# response1 = -(N/Big_omega) * electric_charge**2 +# for a in range(atom_a): +# for b in range(atom_b): +# temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) +# response2 += temp +# response_function = response1*response2 +# +# epsilon=epsilon_inf+4*np.pi*response_function +# return 0 From 7a0f9d8ac7374798524ae17b1b8fed41d531ed71 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 17 Nov 2022 12:53:04 +0100 Subject: [PATCH 046/204] Corrected no mode mixing --- FModules/get_lf.f90 | 340 +++++++++++++++++++------ FModules/third_order_cond.f90 | 32 ++- cellconstructor/ThermalConductivity.py | 328 ++++++++++++++++++------ 3 files changed, 547 insertions(+), 153 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index c6ec50d4..d98df888 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -38,7 +38,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ real(kind=DP), allocatable, dimension(:, :) :: lineshape complex(kind=DP), allocatable, dimension(:, :) :: self_energy ! complex(kind=DP), dimension(ne, 3*nat) :: self_energy - complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize @@ -56,7 +56,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ ! print*, 'Got parallelize' !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & - !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, d2_q, is_q_gamma, self_energy, & !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, lineshape) & !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, lineshapes, & @@ -68,7 +68,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' lineshape(:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -102,14 +102,25 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ print*, 'NaN in self_energy' endif if(gaussian) then - call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies) + call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies, w_q) + !call hilbert_transform_via_FFT(ne, 3*nat, self_energy) if(any(self_energy .ne. self_energy)) then print*, 'NaN in Kramers Kronig' endif endif - !call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) - call calculate_spectral_function(energies, w_q, self_energy, nat, ne, lineshape) + !open(file = 'Self_energy', unit = 1) + !do i = 1, ne + ! write(1,"(E20.12)",advance="no") energies(i) + ! do jqpt = 1, 3*nat + ! write(1,"(2E20.12)",advance="no") dble(self_energy(i,jqpt)), aimag(self_energy(i,jqpt)) + ! enddo + ! write(1,*) ' ' + !enddo + !close(1) + + call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) + !call calculate_spectral_function(energies, w_q, self_energy, nat, ne, lineshape) !call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) do i = 1, 3*nat @@ -200,12 +211,12 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' lineshape(:,:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) - d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) - do iband = 1, 3*nat - d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) - enddo - d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + !d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) + !do iband = 1, 3*nat + ! d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) + !enddo + !d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -216,6 +227,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev if(.not. w_neg_freqs) then w_q = sqrt(w2_q) self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) + self_energy_cart(:,:,:) = complex(0.0_DP, 0.0_DP) allocate(curr_grid(3, scatt_events(iqpt))) allocate(curr_w(scatt_events(iqpt))) if(iqpt > 1) then @@ -227,7 +239,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo -! print*, 'Got grids' + print*, 'Got grids' call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) @@ -235,24 +247,43 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev tot_qpt = sum(curr_w) deallocate(curr_w) self_energy = self_energy/dble(tot_qpt) + if(gaussian) then + call calculate_real_part_via_Kramers_Kronig_2d(ne, 3*nat, self_energy, energies, w_q) + !call hilbert_transform_via_FFT(ne, 3*nat, self_energy) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in Kramers Kronig' + endif + endif if(any(self_energy .ne. self_energy)) then print*, 'NaN in self_energy' endif - do iband = 1, 3*nat do jband = 1, 3*nat do iband1 = 1, 3*nat do jband1 = 1, 3*nat - self_energy_cart(:, jband, iband) = & - self_energy(:,jband1,iband1)*pols_q(jband1,jband)*conjg(pols_q(iband1,iband)) + self_energy_cart(:, jband, iband) = self_energy_cart(:, jband, iband) + & + self_energy(:,jband1,iband1)*pols_q(jband,jband1)*conjg(pols_q(iband,iband1)) enddo enddo enddo enddo - call calculate_spectral_function_nomode_mixing(energies,d2_q,self_energy_cart,.true.,lineshape,masses,nat,ne) - - lineshapes(iqpt, :, :, :) = lineshape + !open(file = 'Self_energy_nmm', unit = 1) + !do i = 1, ne + !write(1,"(E20.12)",advance="no") energies(i) + !do iband = 1, 3*nat + !do jband = 1, 3*nat + ! write(1,"(2E20.12)",advance="no") dble(self_energy_cart(i,iband,jband)), & + ! aimag(self_energy_cart(i,iband,jband)) + !enddo + !enddo + !write(1,*) ' ' + !enddo + !close(1) + + call calculate_spectral_function_nomode_mixing(energies,d2_q,self_energy_cart,is_q_gamma,lineshape,masses,nat,ne) + + lineshapes(iqpt, :, :, :) = lineshape*2.0_DP else lineshapes(iqpt,:,:,:) = 0.0_DP endif @@ -300,7 +331,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ real(kind=DP), dimension(3,3) :: kprim real(kind=DP), dimension(3*nat) :: w2_q, w_q, tau, omega complex(kind=DP), allocatable, dimension(:, :) :: self_energy - complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize @@ -318,7 +349,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ ! print*, 'Got parallelize' !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & - !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, d2_q, is_q_gamma, self_energy, & !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, tau, omega) & !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, selfengs, & @@ -329,7 +360,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ w_neg_freqs = .False. print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -363,7 +394,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ print*, 'NaN in self_energy' endif if(gaussian) then - call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies) + call calculate_real_part_via_Kramers_Kronig(ne, 3*nat, self_energy, energies, w_q) if(any(self_energy .ne. self_energy)) then print*, 'NaN in Kramers Kronig' endif @@ -524,7 +555,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even real(kind=DP), dimension(3*nat) :: w2_q, w_q complex(kind=DP), dimension(3*nat, 3*nat) :: self_energy ! complex(kind=DP), allocatable, dimension(:,:) :: self_energy - complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize @@ -543,14 +574,14 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(SHARED) & - !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, d2_q, is_q_gamma, self_energy, & !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt) do iqpt = 1, nirrqpt w_neg_freqs = .False. print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then print*, 'Negative eigenvalue of dynamical matrix! Exit!' @@ -631,7 +662,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 real(kind=DP), dimension(3,3) :: kprim real(kind=DP), dimension(3*nat) :: w2_q, w_q complex(kind=DP), dimension(3*nat) :: self_energy - complex(kind=DP), dimension(3*nat,3*nat) :: pols_q + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q real(kind=DP), allocatable, dimension(:,:) :: curr_grid integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize @@ -651,7 +682,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(SHARED) & - !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, d2_q, is_q_gamma, self_energy, & !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt) do iqpt = 1, nirrqpt @@ -660,7 +691,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 !call cpu_time(curr_time) !print*, 'Since start: ', curr_time - start_time, ' seconds!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) ! print*, 'Got frequencies' if(any(w2_q < 0.0_DP)) then @@ -743,7 +774,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc real(kind=DP), dimension(3*nat, 3) :: freqs_array real(kind=DP), dimension(3, 3) :: ikprim complex(kind=DP), dimension(3*nat) :: selfnrg - complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq + complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 ! complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg @@ -764,7 +795,8 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc ! print*, 'Calculating self-energy!' !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, mkpt_r, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & - !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, iat, jat, kat, freqs_array, if_gammas, is_k_neg, is_mk_mq_neg, selfnrg) & + !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, pols_k2, pols_mk_mq2, iat, jat, kat, freqs_array, if_gammas, & + !$OMP is_k_neg, is_mk_mq_neg, selfnrg) & !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, pos, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & !$OMP r2_2, w_q, pols_q, mass_array, gaussian, classical, ikprim) & !$OMP REDUCTION(+:self_energy) @@ -792,8 +824,8 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc enddo call interpol_v2(fc3, r3_2, r3_3,pos, kpt, mkpt, ifc3, nfc3, nat) ! call interpol_v3(fc3, pos, r3_2, r3_3, qpt, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -906,8 +938,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 real(kind=DP), allocatable, dimension(:, :, :) :: mass_array !complex(kind=DP), dimension(ne, 3*nat) :: selfnrg complex(kind=DP), allocatable, dimension(:, :) :: selfnrg -! complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq - complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq + complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas @@ -928,7 +959,8 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 ! print*, 'Starting with self energy!' !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & - !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & + !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, pols_k2, w2_mk_mq, pols_mk_mq, pols_mk_mq2,& + !$OMP is_k_gamma, is_mk_mq_gamma, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & @@ -938,6 +970,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) allocate(selfnrg(ne, 3*nat)) allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) + allocate(pols_k2(3*nat,3*nat), pols_mk_mq2(3*nat,3*nat)) allocate(kpt(3), mkpt(3)) allocate(w2_k(3*nat), w2_mk_mq(3*nat), w_k(3*nat), w_mk_mq(3*nat)) allocate(freqs_array(3*nat, 3)) @@ -950,8 +983,8 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -1038,12 +1071,14 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 endif deallocate(ifc3, d3, d3_pols, selfnrg) deallocate(pols_k, pols_mk_mq) + deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) deallocate(freqs_array) else deallocate(ifc3, d3, d3_pols, selfnrg) deallocate(pols_k, pols_mk_mq) + deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) deallocate(freqs_array) @@ -1085,25 +1120,29 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n real(kind=DP), allocatable, dimension(:, :) :: freqs_array real(kind=DP), allocatable, dimension(:, :, :) :: mass_array complex(kind=DP), allocatable, dimension(:, :, :) :: selfnrg - complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq + complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas - self_energy = complex(0.0_DP, 0.0_DP) + print*, 'Initialize self energy!' + self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) + print*, 'Initialized self energy!' !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & - !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, w2_mk_mq, pols_mk_mq, is_k_gamma, is_mk_mq_gamma, & + !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, pols_k2, w2_mk_mq, pols_mk_mq, pols_mk_mq2,& + !$OMP is_k_gamma, is_mk_mq_gamma, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt -! print*, jqpt + !print*, jqpt allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) allocate(selfnrg(ne, 3*nat, 3*nat)) allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) + allocate(pols_k2(3*nat,3*nat), pols_mk_mq2(3*nat,3*nat)) allocate(kpt(3), mkpt(3)) allocate(w2_k(3*nat), w2_mk_mq(3*nat), w_k(3*nat), w_mk_mq(3*nat)) allocate(freqs_array(3*nat, 3)) @@ -1116,8 +1155,8 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -1161,22 +1200,6 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n enddo enddo enddo -! d3 = ifc3*mass_array - -! do i = 1, 3*nat -! do j = 1, 3*nat -! do k = 1, 3*nat -! do i1 = 1, 3*nat -! do j1 = 1, 3*nat -! do k1 = 1, 3*nat -! d3_pols(k,j,i) = d3_pols(k,j,i) + & -! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) -! enddo -! enddo -! enddo -! enddo -! enddo -! enddo do i = 1, 3*nat do i1 = 1, 3*nat @@ -1184,7 +1207,6 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) enddo enddo -! print*, 'Got d3pols' freqs_array(:, 1) = w_q freqs_array(:, 2) = w_k @@ -1204,12 +1226,14 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n endif deallocate(ifc3, d3, d3_pols, selfnrg) deallocate(pols_k, pols_mk_mq) + deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) deallocate(freqs_array) else deallocate(ifc3, d3, d3_pols, selfnrg) deallocate(pols_k, pols_mk_mq) + deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) deallocate(freqs_array) @@ -1284,39 +1308,209 @@ end function vec_dot_mat !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energies) + subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energies, freq) implicit none integer, parameter :: DP = selected_real_kind(14,200) real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 integer, intent(in) :: ne, nband - real(kind=DP), intent(in) :: energies(ne) + real(kind=DP), intent(in) :: energies(ne), freq(nband) complex(kind=DP), intent(inout) :: self_energy(ne, nband) integer :: iband, i, j - real(kind=DP) :: diff, suma, rse + real(kind=DP) :: diff, suma, rse, correction + real(kind=DP), dimension(ne) :: im_part + + do iband = 1, nband + !im_part = self_energy(:,iband)/freq(iband)/2.0_DP + do i = 1, ne + rse = 0.0_DP + do j = 1, ne + if(i .ne. j) then + diff = 1.0_DP/(energies(j) - energies(i)) + suma = 1.0_DP/(energies(j) + energies(i)) + !rse = rse + im_part(j)*(diff + suma)*(energies(2) - energies(1))/PI + rse = rse + aimag(self_energy(j, iband))*(diff - suma)*(energies(2) - energies(1))/PI + else + suma = 1.0_DP/(energies(j) + energies(i)) + rse = rse - aimag(self_energy(j, iband))*suma*(energies(2) - energies(1))/PI + endif + enddo + if(i > 1 .and. i < ne) then + correction = (aimag(self_energy(i+1, iband)) - aimag(self_energy(i-1, iband)))/2.0_DP + else + correction = 0.0_DP + endif + !self_energy(i, iband) = complex((rse + correction)*2.0_DP*freq(iband), aimag(self_energy(i, iband))) + self_energy(i, iband) = complex(rse + correction, aimag(self_energy(i, iband))) + enddo + enddo + + end subroutine + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_real_part_via_Kramers_Kronig_2d(ne, nband, self_energy, energies, freq) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: ne, nband + real(kind=DP), intent(in) :: energies(ne), freq(nband) + complex(kind=DP), intent(inout) :: self_energy(ne, nband, nband) + + integer :: iband, jband, i, j + real(kind=DP) :: diff, suma, rse, correction do iband = 1, nband + do jband = 1, nband do i = 1, ne - !diff = 1.0_DP/(energies - energies(i)) - !diff(i) = 0.0_DP - !suma = 1.0_DP/(energies + energies(i)) - !real(self_energy(i, iband)) = sum(aimag(self_energy(:, iband))*(diff + suma))*(energies(2) - energies(1))/PI rse = 0.0_DP do j = 1, ne if(i .ne. j) then diff = 1.0_DP/(energies(j) - energies(i)) suma = 1.0_DP/(energies(j) + energies(i)) - rse = rse + aimag(self_energy(j, iband))*(diff + suma)*(energies(2) - energies(1))/PI + rse = rse + aimag(self_energy(j, iband, jband))*(diff - suma)*(energies(2) - energies(1))/PI + else + suma = 1.0_DP/(energies(j) + energies(i)) + rse = rse - aimag(self_energy(j, iband, jband))*suma*(energies(2) - energies(1))/PI endif enddo - self_energy(i, iband) = complex(rse, aimag(self_energy(i, iband))) + if(i > 1 .and. i < ne) then + correction = (aimag(self_energy(i+1, iband, jband)) - aimag(self_energy(i-1, iband, jband)))/2.0_DP + else + correction = 0.0_DP + endif + self_energy(i, iband, jband) = complex(rse + correction, aimag(self_energy(i, iband, jband))) + enddo enddo enddo end subroutine + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine hilbert_transform_via_FFT(ne, nband, self_energy) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: ne, nband + complex(kind=DP), intent(inout) :: self_energy(ne, nband) + + integer :: iband, ie + real(kind=DP) :: dummy(2*ne + 1) + + dummy = 0.0_DP + do iband = 1, nband + dummy(ne + 2:2*ne + 1) = aimag(self_energy(:,iband)) + dummy(1:ne) = -aimag(self_energy(:,iband)) + call ht(dummy, 2*ne + 1) + do ie = 1, ne + self_energy(ie,iband) = complex(dummy(ie), aimag(self_energy(ie,iband))) + enddo + enddo + + + end subroutine hilbert_transform_via_FFT + + subroutine ht(x,n) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + complex(kind=DP), parameter :: CI = (0.0_DP, 1.0_DP) + integer, intent(in) :: n + real(kind=DP), intent(inout) :: x(n) + + complex(kind=DP), allocatable, dimension(:) :: C + integer :: npt,imid + + ! pad x to a power of 2 + + npt = 2**(INT(LOG10(dble(n))/0.30104)+1) + + allocate(C(npt)) + C=cmplx(0.0_DP,0.0_DP, kind=DP) + C(1:n)=cmplx(x(1:n),0.0_DP, kind=DP) + + call CFFT(C,npt,1) + C=C/dble(npt) + + imid = npt / 2 + C(1:imid-1) = -CI * C(1:imid-1) + C(imid) = 0.0_DP + C(imid+1:npt) = CI * C(imid+1:npt) ! neg. spectrum (i) + + ! inverse Fourier transform + call CFFT(C,npt,-1) + + ! output + x(1:n)=dble(C(1:n)) + + deallocate(C) + + end subroutine ht + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine CFFT(x,n,isig) + + implicit none + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: n, isig + complex(kind=DP), intent(inout) :: x(n) + integer :: i1, i2a, i2b, i3, i3rev, ip1, ip2, isig1 + real(kind=DP) :: theta, sinth + complex(kind=DP) :: temp, w, wstp + + isig1 = -isig + i3rev = 1 + + DO i3 = 1, n + IF ( i3 < i3rev ) THEN + temp = x(i3) + x(i3) = x(i3rev) + x(i3rev) = temp + ENDIF + ip1 = n / 2 + DO WHILE ( i3rev > ip1 ) + IF ( ip1 <= 1 ) EXIT + i3rev = i3rev - ip1 + ip1 = ip1 / 2 + END DO + i3rev = i3rev + ip1 + END DO + + ip1 = 1 + + DO WHILE (ip1 < n) + ip2 = ip1 * 2 + theta = 2.0_DP*pi/ dble(isig1*ip2) + sinth = sin( theta / 2.0_DP) + wstp = complex(-2.0_DP*sinth*sinth, SIN(theta)) + w = 1.0_DP + + DO i1 = 1, ip1 + DO i3 = i1, n, ip2 + i2a = i3 + i2b = i2a + ip1 + temp = w*x(i2b) + x(i2b) = x(i2a) - temp + x(i2a) = x(i2a) + temp + END DO + w = w*wstp+w + END DO + ip1 = ip2 + END DO + + RETURN + END SUBROUTINE CFFT + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! function inv(A) result(Ainv) @@ -1345,7 +1539,7 @@ end function inv !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q) + subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q, pols_q1) implicit none integer, parameter :: DP = selected_real_kind(14,200) @@ -1358,12 +1552,11 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q) real(kind=DP), dimension(3), intent(in) :: q real(kind=DP), dimension(3*nat), intent(out) :: w2_q - complex(kind=DP), dimension(3*nat, 3*nat), intent(out) :: pols_q + complex(kind=DP), dimension(3*nat, 3*nat), intent(out) :: pols_q, pols_q1 integer :: ir, iat, jat, INFO, LWORK, i, j complex(kind=DP), dimension(6*nat + 1) :: WORK real(kind=DP), dimension(9*nat - 2) :: RWORK - complex(kind=DP), dimension(3*nat, 3*nat) :: pols_q1 real(kind=DP) :: phase @@ -1385,6 +1578,7 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q) enddo pols_q = (pols_q1 + conjg(transpose(pols_q1)))/2.0_DP + pols_q1 = (pols_q1 + conjg(transpose(pols_q1)))/2.0_DP LWORK = -1 call zheev('V', 'L', 3*nat, pols_q, 3*nat, w2_q, WORK, LWORK, RWORK, INFO) LWORK = MIN( size(WORK), INT( WORK( 1 ) ) ) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 55a1746e..056b5f4c 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -122,7 +122,7 @@ subroutine compute_full_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, DO nu = 1,n_mod DO mu = 1,n_mod bubble(:,mu,nu) = bubble(:,mu,nu) + & - CONJG(D3(mu,rho2,rho3))*Lambda_23*D3(nu,rho2,rho3) + CONJG(D3(mu,rho2,rho3))*Lambda_23(:)*D3(nu,rho2,rho3) END DO END DO ! @@ -538,8 +538,12 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra G = cinv(G) IF ( notransl ) THEN CALL eliminate_transl(G,mass,nat) - END IF - spectralf(:,:,ie)=spectralf(:,:,ie)-2.0_DP*DIMAG(G)*ener(ie)/twopi + END IF + do n = 1, nat3 + do m = 1, nat3 + spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi + enddo + enddo ENDDO ! @@ -695,20 +699,34 @@ function cinv(A) result(Ainv) complex(kind=DP),intent(in) :: A(:,:) complex(kind=DP) :: Ainv(size(A,1),size(A,2)) - complex(kind=DP) :: work(size(A,1)) ! work array for LAPACK - integer :: n,info,ipiv(size(A,1)) ! pivot indices + complex(kind=DP), allocatable :: work(:) ! work array for LAPACK + integer :: n,info,ipiv(size(A,1)), lda, lwork, nb ! pivot indices + INTEGER,EXTERNAL :: ILAENV ! Store A in Ainv to prevent it from being overwritten by LAPACK Ainv = A n = size(A,1) + lda = n + ! + nb = ILAENV( 1, 'ZHEEV', 'U', n, -1, -1, -1 ) + lwork=n*nb + ALLOCATE(work(lwork)) + ! ! ZGETRF computes an LU factorization of a general M-by-N matrix A ! using partial pivoting with row interchanges. - call ZGETRF(n,n,Ainv,n,ipiv,info) + CALL ZGETRF(n, n, Ainv, lda, ipiv, info) if (info.ne.0) stop 'Matrix is numerically singular!' ! ZGETRI computes the inverse of a matrix using the LU factorization ! computed by zGETRF. - call ZGETRI(n,Ainv,n,ipiv,work,n,info) + CALL ZGETRI(n, Ainv, lda, ipiv, work, lwork, info) if (info.ne.0) stop 'Matrix inversion failed!' + + !call ZGETRF(n,n,Ainv,n,ipiv,info) + !if (info.ne.0) stop 'Matrix is numerically singular!' + ! ZGETRI computes the inverse of a matrix using the LU factorization + ! computed by zGETRF. + !call ZGETRI(n,Ainv,n,ipiv,work,n,info) + !if (info.ne.0) stop 'Matrix inversion failed!' end function cinv end module diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index b5a53684..5b8c22e9 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1186,9 +1186,8 @@ def setup_smearings(self, smearing_value = 0.00005): self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale else: self.sigmas[ikpt][iband] = 0.0 - min_smear = np.amax(self.sigmas)/100.0 # We can't have scattering zero for modes with 0 group velocity, so we set it to this number! + min_smear = np.amax(self.sigmas)/10.0 # We can't have scattering zero for modes with 0 group velocity, so we set it to this number! self.sigmas[self.sigmas < min_smear] = min_smear - #self.sigmas[self.freqs <= np.amin(self.freqs)*10] = min_smear/10.0 if(np.all(self.sigmas == 0.0)): raise RuntimeError('All smearing values are zero!') elif(self.smearing_type == 'constant'): @@ -1256,15 +1255,33 @@ def calc_spectral_kappa_gk_diag(self, temperature): spec_kappa = np.zeros((3,3,self.lineshapes[ls_key].shape[-1])) energies = np.arange(spec_kappa.shape[-1], dtype=float)*self.delta_omega + self.delta_omega exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + integrands_plus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 exponents = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 + integrands_minus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 integrands = (integrands_plus + integrands_minus) - - if(self.off_diag): - spec_kappa = np.einsum('ijjk,ijjl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 - else: - spec_kappa = np.einsum('ijk,ijl,ijm->klm', self.gvels, self.gvels,integrands)*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + if(self.off_diag): + gvel = np.zeros_like(self.gvels[iqpt, iband, iband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) + spec_kappa += np.einsum('ij,k->ijk',gvel_sum,integrands[iqpt, iband])*self.freqs[iqpt, iband]**2 + else: + gvel = np.zeros_like(self.gvels[iqpt, iband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) + spec_kappa += np.einsum('ij,k->ijk',gvel_sum,integrands[iqpt, iband])*self.freqs[iqpt, iband]**2 spec_kappa = spec_kappa*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*self.delta_omega print('Total kappa is: ', np.diag(tot_kappa)) @@ -1292,9 +1309,23 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): for iband in range(self.nband): weight = gaussian(energies[ien], self.freqs[iqpt, iband], self.sigmas[iqpt, iband]) if(self.off_diag): - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband,iband], self.gvels[iqpt,iband, iband]) + gvel = np.zeros_like(self.gvels[iqpt, iband, iband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/float(len(self.rotations)) + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*gvel_sum*self.lifetimes[key][iqpt][iband]*weight else: - spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*self.lifetimes[key][iqpt,iband]*weight*np.outer(self.gvels[iqpt,iband], self.gvels[iqpt,iband]) + gvel = np.zeros_like(self.gvels[iqpt, iband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/float(len(self.rotations)) + spec_kappa[:,:,ien] += self.cp[key][iqpt,iband]*gvel_sum*self.lifetimes[key][iqpt][iband]*weight spec_kappa = spec_kappa*SSCHA_TO_MS**2/self.volume/float(self.nkpt)*1.0e30#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*delta_en print('Total kappa is: ', np.diag(tot_kappa)) @@ -1447,7 +1478,6 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss print('Lineshapes for this temperature have already been calculated. Continuing ...') else: self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) - kappa = 0.0 exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) #integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents/(exponents - 1.0)**2 integrands_plus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 @@ -1458,7 +1488,21 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 integrals = (np.trapz(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.trapz(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 #integrals = (integrate.simps(integrands_plus, axis = len(integrands_plus.shape) - 1) + integrate.simps(integrands_minus, axis = len(integrands_minus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + #kappa = np.einsum('ijk,ijl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = np.zeros((3,3)) + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + gvel = np.zeros_like(self.gvels[iqpt, iband]) + gvel_sum = np.zeros_like(kappa, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) + kappa += gvel_sum*integrals[iqpt][iband]*self.freqs[iqpt][iband]**2 + kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1482,34 +1526,77 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga print('Lineshapes for this temperature have already been calculated. Continuing ...') else: self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) - kappa_diag = np.zeros((3,3)) + #kappa_diag = np.zeros((3,3)) exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) #integrands_plus = self.lineshapes[ls_key]**2*energies**2*exponents_plus/(exponents_plus - 1.0)**2 - integrands_plus = self.lineshapes[ls_key]**2*exponents_plus/(exponents_plus - 1.0)**2 + #integrands_plus = self.lineshapes[ls_key]**2*exponents_plus/(exponents_plus - 1.0)**2 exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) #integrands_minus = self.lineshapes[ls_key]**2*energies**2*exponents_minus/(exponents_minus - 1.0)**2 - integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 - integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi - kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 - kappa_diag += kappa_diag.T - kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + #integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 + #integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ)*1.0e12/2.0*2.0*np.pi + #kappa_diag = np.einsum('ijjk,ijjl,ij,ij,ij->kl', self.gvels.conj(), self.gvels, integrals, self.freqs, self.freqs).real*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + #kappa_diag += kappa_diag.T + #kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + #kappa_nondiag = np.zeros_like(kappa_diag) + #for iqpt in range(self.nkpt): + # for iband in range(self.nband-1): + # if(self.freqs[iqpt, iband] != 0.0): + # for jband in range(iband, self.nband): + # if(iband != jband and self.freqs[iqpt, jband] != 0.0): + # if(self.group_velocity_mode == 'wigner'): + # vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + # else: + # vel_fact = 1.0 + # integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 + # integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 + # integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 + # kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ + # np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real/vel_fact**2\ + # *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa_diag = np.zeros((3,3)) kappa_nondiag = np.zeros_like(kappa_diag) - for iqpt in range(self.nkpt): - for iband in range(self.nband-1): - if(self.freqs[iqpt, iband] != 0.0): - for jband in range(iband, self.nband): - if(iband != jband and self.freqs[iqpt, jband] != 0.0): + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): if(self.group_velocity_mode == 'wigner'): - vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al - else: vel_fact = 1.0 - integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 - integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 - integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/4.0 - kappa_nondiag += integrals*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)**2/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ - np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real/vel_fact**2\ - *SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + if(self.freqs[iqpt, jband] != 0.0 and iband != jband): + integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 + integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + kappa_nondiag += integrals*self.freqs[iqpt,iband]**2*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ + gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 + elif(self.freqs[iqpt, jband] != 0.0 and iband == jband): + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + integrands_plus = self.lineshapes[ls_key][iqpt, iband]**2*exponents_plus/(exponents_plus - 1.0)**2 + integrands_minus = self.lineshapes[ls_key][iqpt, iband]**2*exponents_minus/(exponents_minus - 1.0)**2 + integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega + kappa_diag += gvel_sum*integrals*self.freqs[iqpt][iband]**2*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 + # Here freqs[iqpt,iband] is squared instead of power of 4 because imag self-energy in SSCHA is defined as 2*freqs[iqpt,iband]*Gamma[iqpt, iband] + # Factor of 1/2 comes from the fact that we multiplied the lineshapes with 2.0 after we calculated them! + + kappa_diag += kappa_diag.T + kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + kappa_nondiag += kappa_nondiag.T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1709,7 +1796,7 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False ################################################################################################################################## - def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, no_mode_mixing = False, kpoints = None, start_nkpts = 100): + def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, no_mode_mixing = False, kpoints = None, start_nkpts = 100, smear = None): """ Calculate phonon lineshapes in full Brillouin zone. @@ -1771,8 +1858,21 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec irrqgrid = kpoints.T scattering_events = np.zeros(nkpts, dtype=int) - sigmas = np.zeros((nkpts, self.nband)) - sigmas[:,:] = np.amax(self.sigmas) + if(smear is None): + sigmas = np.zeros((nkpts, self.nband)) + sigmas[:,:] = np.amax(self.sigmas) + else: + if(nkpts > 1): + if(np.shape(smear) == np.shape(freqs)): + sigmas = smear + else: + print(np.shape(smear), np.shape(freqs)) + raise RuntimeError('Smearing array does not match shape of the kpoints!') + else: + if(len(smear) == len(freqs[0])): + sigmas = smear + else: + raise RuntimeError('Smearing array does not match shape of the kpoints!') for ikpt in range(nkpts): scattering_events[ikpt] = len(self.scattering_qpoints) irrqgrid = np.asfortranarray(irrqgrid) @@ -1818,8 +1918,19 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec curr_ls[ikpt, iband] = 0.0 if(no_mode_mixing): lineshapes[ikpt,:,:,:] = curr_ls[ikpt,:,:,:] + tot_const_diag = 0.0 + tot_const_nondiag = 0.0 + for iband in range(len(lineshapes[ikpt])): + tot_const_diag += np.sum(lineshapes[ikpt][iband][iband])*(energies[2] - energies[1]) + for jband in range(len(lineshapes[ikpt][iband])): + print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[ikpt][iband][jband])*(energies[2] - energies[1])) + tot_const_nondiag += np.sum(lineshapes[ikpt][iband][jband])*(energies[2] - energies[1]) + print('Normalization constant diagonal: ', tot_const_diag) + print('Normalization constant all elements: ', tot_const_diag) else: lineshapes[ikpt,:,:] = curr_ls[ikpt,:,:]*2.0 + for iband in range(len(lineshapes[ikpt])): + print('Normalization constant: ', np.sum(lineshapes[ikpt][iband])*(energies[2] - energies[1])) with open('Qpoints_along_line', 'w+') as outfile: for ikpt in range(nkpts): @@ -1954,10 +2065,22 @@ def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smea if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - - kappa = np.einsum('ij,ijk,ijl,ij->kl',self.cp[cp_key],self.gvels.real,self.gvels.real,self.lifetimes[lf_key]) + + kappa = np.zeros((3,3)) + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + gvel = np.zeros_like(self.gvels[iqpt, iband]) + gvel_sum = np.zeros_like(kappa, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/float(len(self.rotations)) + kappa += self.cp[cp_key][iqpt][iband]*gvel_sum*self.lifetimes[lf_key][iqpt][iband] kappa += kappa.T - kappa = kappa/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + kappa = kappa/2.0*SSCHA_TO_MS**2 return kappa @@ -1981,34 +2104,62 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: self.get_heat_capacity(temperature) - scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*1.0e12*2.0*np.pi)/2.0 + scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*1.0e12*2.0*np.pi) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real + kappa_diag = np.zeros((3,3)) kappa_nondiag = np.zeros_like(kappa_diag) - for iqpt in range(self.nkpt): - for iband in range(self.nband): - if(self.freqs[iqpt, iband] != 0.0): - for jband in range(self.nband): - if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] != self.freqs[iqpt, iband] and iband != jband): - if(self.group_velocity_mode == 'wigner'): - vel_fact = 1.0 - else: - vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al - a1 = (self.freqs[iqpt, jband] + self.freqs[iqpt, iband])/4.0 - a2 = self.cp[cp_key][iqpt, iband]/self.freqs[iqpt, iband] + self.cp[cp_key][iqpt, jband]/self.freqs[iqpt, jband] - a3 = 0.5*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband]) - a4 = (self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2/4.0 - kappa_nondiag += a1*a2*a3/a4*np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real*vel_fact**2 - - kappa_nondiag = 2.0*kappa_nondiag/SSCHA_TO_THZ/1.0e12 + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): + #if(self.freqs[iqpt, jband] != 0.0 and np.abs(self.freqs[iqpt, jband] - self.freqs[iqpt, iband]) > 1.0e-4/SSCHA_TO_THZ and iband != jband): + if(self.freqs[iqpt, jband] != 0.0 and iband != jband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2 + a1 = (self.freqs[iqpt, jband] + self.freqs[iqpt, iband])/4.0 + a2 = self.cp[cp_key][iqpt, iband]/self.freqs[iqpt, iband] + self.cp[cp_key][iqpt, jband]/self.freqs[iqpt, jband] + a3 = 0.5*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband]) + a4 = ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband]))**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2/4.0 + kappa_nondiag += a1*a2*a3/a4*gvel_sum/2.0/np.pi/float(len(self.rotations))#*float(len(istar)) + elif(self.freqs[iqpt, jband] != 0.0 and iband == jband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2 + a1 = (self.freqs[iqpt, jband] + self.freqs[iqpt, iband])/4.0 + a2 = self.cp[cp_key][iqpt, iband]/self.freqs[iqpt, iband] + self.cp[cp_key][iqpt, jband]/self.freqs[iqpt, jband] + a3 = 0.5*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband]) + a4 = (self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2/4.0 + kappa_diag += a1*a2*a3/a4*gvel_sum/2.0/np.pi/float(len(self.rotations))#*float(len(istar)) + + kappa_diag = kappa_diag/SSCHA_TO_THZ/1.0e12 + kappa_nondiag = kappa_nondiag/SSCHA_TO_THZ/1.0e12 kappa_diag += kappa_diag.T kappa_nondiag += kappa_nondiag.T kappa_diag = kappa_diag/2.0*SSCHA_TO_MS**2#*(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 kappa_nondiag = kappa_nondiag/2.0*SSCHA_TO_MS**2#(SSCHA_TO_THZ*100.0*2.0*np.pi)**2 + return kappa_diag, kappa_nondiag ################################################################################################################################################################################ @@ -2031,31 +2182,48 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, ne, write_lifetimes, print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: self.get_heat_capacity(temperature) - scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12) + scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*2.0*np.pi*1.0e12)/2.0 if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real + #kappa_diag = np.einsum('ij,ijjk,ijjl,ij->kl',self.cp[cp_key],self.gvels.conj(),self.gvels,self.lifetimes[lf_key]).real pops = np.zeros_like(self.freqs) for iqpt in range(self.nkpt): for iband in range(self.nband): pops[iqpt, iband] = bose_einstein(self.freqs[iqpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = self.cp_mode) + kappa_diag = np.zeros((3,3)) kappa_nondiag = np.zeros_like(kappa_diag) for iqpt in range(self.nkpt): for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): for jband in range(self.nband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + else: + vel_fact = 1.0 if(self.freqs[iqpt, jband] != 0.0 and self.freqs[iqpt, jband] - self.freqs[iqpt, iband] != 0.0 and iband != jband): - if(self.group_velocity_mode == 'wigner'): - vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al - else: - vel_fact = 1.0 + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/vel_fact**2/float(len(self.rotations)) kappa_nondiag += self.freqs[iqpt, iband]*self.freqs[iqpt, jband]*(pops[iqpt, iband] - pops[iqpt, jband])/(self.freqs[iqpt, jband] - self.freqs[iqpt, iband])*\ - np.outer(self.gvels[iqpt, iband, jband].conj(), self.gvels[iqpt, jband, iband]).real/vel_fact**2*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ + gvel_sum*(scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])/\ ((self.freqs[iqpt,iband] - self.freqs[iqpt,jband])**2 + (scatt_rates[iqpt, iband] + scatt_rates[iqpt, jband])**2) - - kappa_nondiag = kappa_nondiag*HPLANCK/temperature + elif(self.freqs[iqpt, jband] != 0.0 and iband == jband): + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/vel_fact**2/float(len(self.rotations)) + kappa_diag += self.cp[cp_key][iqpt][iband]*gvel_sum*self.lifetimes[lf_key][iqpt][iband] + + kappa_nondiag = kappa_nondiag*HPLANCK/temperature/2.0/np.pi kappa_diag += kappa_diag.T kappa_nondiag += kappa_nondiag.T @@ -2317,9 +2485,21 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter print('Calculated SSCHA lifetimes in: ', time.time() - start_time) + ################################################################################################################################### + + def set_lifetimes(self, temperatures, lifetimes, freqs_shifts): + + for temperature in temperatures: + lf_key = format(temperature, '.1f') + if(lf_key in self.lifetimes.keys()): + print('WARNING! This will overwrite the previously set lifetimes!') + self.lifetimes[lf_key] = lifetimes + self.freqs_shifts[lf_key] = freqs_shifts + + #################################################################################################################################### - def setup_harmonic_properties(self, smearing_value = 0.00005): + def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = False): """ @@ -2338,11 +2518,13 @@ def setup_harmonic_properties(self, smearing_value = 0.00005): self.gvels[ikpt], self.ddms[ikpt] = self.get_group_velocity_finite_difference(kpt, self.freqs[ikpt], self.eigvecs[ikpt]) else: raise RuntimeError('Can not recognize the group_velocity_mode!') - self.gvels[ikpt] = self.symmetrize_group_velocity_by_index(self.gvels[ikpt], ikpt) + if(symmetrize): + self.gvels[ikpt] = self.symmetrize_group_velocity_by_index(self.gvels[ikpt], ikpt) - self.symmetrize_group_velocities_over_star() - self.check_group_velocities() - self.check_frequencies() + if(symmetrize): + self.symmetrize_group_velocities_over_star() + #self.check_group_velocities() + #self.check_frequencies() self.setup_smearings(smearing_value) print('Harmonic properties are set up!') @@ -2771,8 +2953,8 @@ def get_dynamical_matrix(self, q): """ uc_positions = self.dyn.structure.coords.copy() - for ruc in uc_positions: - ruc = find_minimum_vector(ruc, self.unitcell) + #for ruc in uc_positions: + # ruc = find_minimum_vector(ruc, self.unitcell) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat From 781fbe4d69711fa5a6900f122f48af317932dd77 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 17 Nov 2022 15:08:37 +0100 Subject: [PATCH 047/204] Added the new units HA_TO_EV --- cellconstructor/Units.py | 1 + setup.py | 2 +- tests/TestStrainConfiguration/strained_dyn | 1606 ++++++++++---------- 3 files changed, 805 insertions(+), 804 deletions(-) diff --git a/cellconstructor/Units.py b/cellconstructor/Units.py index 91d2a766..88ee548f 100644 --- a/cellconstructor/Units.py +++ b/cellconstructor/Units.py @@ -21,6 +21,7 @@ HBAR = np.float64(0.06465415105180661) K_B = np.float64(8.617330337217213e-05) RY_TO_EV = np.float64(13.605693012183622) +HA_TO_EV = 2 * RY_TO_EV RY_PER_BOHR3_TO_GPA = 14710.513242194795 RY_PER_BOHR3_TO_EV_PER_A3 = 91.81576765360094 RY_TO_KELVIN = RY_TO_EV / K_B diff --git a/setup.py b/setup.py index 6bab55d1..393baeec 100644 --- a/setup.py +++ b/setup.py @@ -61,7 +61,7 @@ setup( name = "CellConstructor", - version = "1.1", + version = "1.2.1", description = "Python utilities that is interfaced with ASE for atomic crystal analysis", author = "Lorenzo Monacelli", url = "https://github.com/mesonepigreco/CellConstructor", diff --git a/tests/TestStrainConfiguration/strained_dyn b/tests/TestStrainConfiguration/strained_dyn index 21741a90..0b0e8846 100644 --- a/tests/TestStrainConfiguration/strained_dyn +++ b/tests/TestStrainConfiguration/strained_dyn @@ 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-0.305440 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.126386 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.338635 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.126386 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.338635 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.290653 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) -( -0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) +( -0.301191 0.000000 0.017342 0.000000 0.069092 0.000000 ) +( -0.301191 0.000000 -0.017342 0.000000 -0.069092 0.000000 ) +( 0.305440 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.126386 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.338635 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.290653 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) +( 0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) freq ( 6) = 4.65916041 [THz] = 155.41284058 [cm-1] -( 0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) +( -0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) ( -0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) -( 0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) -( 0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) +( -0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) +( -0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) -( -0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) +( 0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) ( -0.000000 0.000000 -0.043691 0.000000 -0.347361 0.000000 ) -( -0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) +( 0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) ( -0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) freq ( 7) = 6.03591072 [THz] = 201.33628095 [cm-1] -( -0.305036 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.315550 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.136548 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.302481 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.296555 0.000000 -0.062886 0.000000 0.081985 0.000000 ) -( 0.296555 0.000000 0.062886 0.000000 -0.081985 0.000000 ) -( 0.305036 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.315550 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.136548 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.302481 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) -( -0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) +( 0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.136548 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.302481 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.296555 0.000000 0.062886 0.000000 -0.081985 0.000000 ) +( -0.296555 0.000000 -0.062886 0.000000 0.081985 0.000000 ) +( -0.305036 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.315550 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.136548 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.302481 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) +( 0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) freq ( 8) = 6.15949351 [THz] = 205.45855860 [cm-1] -( -0.000000 0.000000 0.203150 0.000000 0.219537 0.000000 ) -( -0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) -( -0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) -( 0.000000 0.000000 -0.209804 0.000000 -0.243059 0.000000 ) -( 0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) -( -0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) -( 0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) -( 0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) -( 0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) -( -0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) -( -0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) -( 0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) +( 0.000000 0.000000 -0.203150 0.000000 -0.219537 0.000000 ) +( 0.000000 0.000000 -0.278164 0.000000 -0.273652 0.000000 ) +( 0.000000 0.000000 -0.239679 0.000000 -0.256163 0.000000 ) +( -0.000000 0.000000 0.209804 0.000000 0.243059 0.000000 ) +( -0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) +( 0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) +( -0.000000 0.000000 0.203150 0.000000 -0.219537 0.000000 ) +( -0.000000 0.000000 0.278164 0.000000 -0.273652 0.000000 ) +( -0.000000 0.000000 0.239679 0.000000 -0.256163 0.000000 ) +( 0.000000 0.000000 -0.209804 0.000000 0.243059 0.000000 ) +( 0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) +( -0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) freq ( 9) = 6.29096533 [THz] = 209.84398575 [cm-1] -( 0.358540 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.113174 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.133490 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) -( -0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) -( 0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.336051 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.301790 0.000000 0.122269 0.000000 0.088986 0.000000 ) -( -0.301790 0.000000 -0.122269 0.000000 -0.088986 0.000000 ) +( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.336051 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) +( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) +( -0.358540 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.113174 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.133490 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.301790 0.000000 -0.122269 0.000000 -0.088986 0.000000 ) +( 0.301790 0.000000 0.122269 0.000000 0.088986 0.000000 ) freq ( 10) = 6.49240646 [THz] = 216.56333753 [cm-1] -( 0.000000 0.000000 0.011726 0.000000 0.284473 0.000000 ) -( 0.000000 0.000000 -0.002760 0.000000 0.290652 0.000000 ) -( 0.000000 0.000000 0.028179 0.000000 0.250498 0.000000 ) -( -0.000000 0.000000 -0.012114 0.000000 0.301639 0.000000 ) -( 0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) -( -0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) -( 0.000000 0.000000 0.011726 0.000000 -0.284473 0.000000 ) -( 0.000000 0.000000 -0.002760 0.000000 -0.290652 0.000000 ) -( 0.000000 0.000000 0.028179 0.000000 -0.250498 0.000000 ) -( -0.000000 0.000000 -0.012114 0.000000 -0.301639 0.000000 ) -( 0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) -( -0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) +( -0.000000 0.000000 -0.011726 0.000000 -0.284473 0.000000 ) +( -0.000000 0.000000 0.002760 0.000000 -0.290652 0.000000 ) +( -0.000000 0.000000 -0.028179 0.000000 -0.250498 0.000000 ) +( 0.000000 0.000000 0.012114 0.000000 -0.301639 0.000000 ) +( -0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) +( 0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) +( -0.000000 0.000000 -0.011726 0.000000 0.284473 0.000000 ) +( -0.000000 0.000000 0.002760 0.000000 0.290652 0.000000 ) +( -0.000000 0.000000 -0.028179 0.000000 0.250498 0.000000 ) +( 0.000000 0.000000 0.012114 0.000000 0.301639 0.000000 ) +( -0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) +( 0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) freq ( 11) = 8.28300944 [THz] = 276.29141531 [cm-1] -( 0.000000 0.000000 -0.338439 0.000000 0.044008 0.000000 ) -( 0.000000 0.000000 -0.194825 0.000000 0.047214 0.000000 ) -( 0.000000 0.000000 -0.343457 0.000000 0.016680 0.000000 ) -( -0.000000 0.000000 0.345335 0.000000 -0.006237 0.000000 ) -( -0.039099 0.000000 0.214419 0.000000 -0.073458 0.000000 ) -( 0.039099 0.000000 0.214419 0.000000 -0.073458 0.000000 ) -( 0.000000 0.000000 -0.338439 0.000000 -0.044008 0.000000 ) -( -0.000000 0.000000 -0.194825 0.000000 -0.047214 0.000000 ) -( 0.000000 0.000000 -0.343457 0.000000 -0.016680 0.000000 ) -( 0.000000 0.000000 0.345335 0.000000 0.006237 0.000000 ) -( -0.039099 0.000000 0.214419 0.000000 0.073458 0.000000 ) -( 0.039099 0.000000 0.214419 0.000000 0.073458 0.000000 ) +( -0.000000 0.000000 0.338439 0.000000 -0.044008 0.000000 ) +( -0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) +( -0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) +( 0.000000 0.000000 -0.345335 0.000000 0.006237 0.000000 ) +( 0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) +( -0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) +( -0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) +( -0.000000 0.000000 0.194825 0.000000 0.047214 0.000000 ) +( -0.000000 0.000000 0.343457 0.000000 0.016680 0.000000 ) +( -0.000000 0.000000 -0.345335 0.000000 -0.006237 0.000000 ) +( 0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) +( -0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) freq ( 12) = 8.43189918 [THz] = 281.25784182 [cm-1] -( 0.000000 0.000000 -0.229760 0.000000 0.213402 0.000000 ) -( -0.000000 0.000000 -0.281970 0.000000 0.221619 0.000000 ) -( -0.000000 0.000000 -0.166741 0.000000 0.115050 0.000000 ) -( -0.000000 0.000000 0.236152 0.000000 -0.212913 0.000000 ) -( -0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) -( 0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) -( -0.000000 0.000000 0.229760 0.000000 0.213402 0.000000 ) -( -0.000000 0.000000 0.281970 0.000000 0.221619 0.000000 ) -( -0.000000 0.000000 0.166741 0.000000 0.115050 0.000000 ) -( 0.000000 0.000000 -0.236152 0.000000 -0.212913 0.000000 ) -( 0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) -( -0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) +( -0.000000 0.000000 0.229760 0.000000 -0.213402 0.000000 ) +( -0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) +( -0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) +( 0.000000 0.000000 -0.236152 0.000000 0.212913 0.000000 ) +( 0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) +( -0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) +( -0.000000 0.000000 -0.229760 0.000000 -0.213402 0.000000 ) +( 0.000000 0.000000 -0.281970 0.000000 -0.221619 0.000000 ) +( -0.000000 0.000000 -0.166741 0.000000 -0.115050 0.000000 ) +( -0.000000 0.000000 0.236152 0.000000 0.212913 0.000000 ) +( -0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) +( 0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) freq ( 13) = 15.52715504 [THz] = 517.93006796 [cm-1] -( -0.003319 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.136710 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.394334 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.009417 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.177193 0.000000 -0.356157 0.000000 -0.067900 0.000000 ) -( -0.177193 0.000000 0.356157 0.000000 0.067900 0.000000 ) -( -0.003319 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.136710 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.394334 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.009417 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.177193 0.000000 -0.356157 0.000000 0.067900 0.000000 ) -( -0.177193 0.000000 0.356157 0.000000 -0.067900 0.000000 ) +( 0.003319 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.136710 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.394334 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.009417 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.177193 0.000000 0.356157 0.000000 0.067900 0.000000 ) +( 0.177193 0.000000 -0.356157 0.000000 -0.067900 0.000000 ) +( 0.003319 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.136710 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.394334 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.009417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.177193 0.000000 0.356157 0.000000 -0.067900 0.000000 ) +( 0.177193 0.000000 -0.356157 0.000000 0.067900 0.000000 ) freq ( 14) = 15.77685603 [THz] = 526.25919529 [cm-1] -( -0.000000 0.000000 0.006657 0.000000 0.008034 0.000000 ) -( -0.000000 0.000000 -0.432968 0.000000 0.015983 0.000000 ) -( 0.000000 0.000000 0.143749 0.000000 -0.426045 0.000000 ) -( -0.000000 0.000000 -0.004900 0.000000 -0.011633 0.000000 ) -( 0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) -( -0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) -( 0.000000 0.000000 0.006657 0.000000 -0.008034 0.000000 ) -( 0.000000 0.000000 -0.432968 0.000000 -0.015983 0.000000 ) -( -0.000000 0.000000 0.143749 0.000000 0.426045 0.000000 ) -( 0.000000 0.000000 -0.004900 0.000000 0.011633 0.000000 ) -( 0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) -( -0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) +( 0.000000 0.000000 -0.006657 0.000000 -0.008034 0.000000 ) +( 0.000000 0.000000 0.432968 0.000000 -0.015983 0.000000 ) +( -0.000000 0.000000 -0.143749 0.000000 0.426045 0.000000 ) +( 0.000000 0.000000 0.004900 0.000000 0.011633 0.000000 ) +( -0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) +( 0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) +( -0.000000 0.000000 -0.006657 0.000000 0.008034 0.000000 ) +( -0.000000 0.000000 0.432968 0.000000 0.015983 0.000000 ) +( 0.000000 0.000000 -0.143749 0.000000 -0.426045 0.000000 ) +( -0.000000 0.000000 0.004900 0.000000 -0.011633 0.000000 ) +( -0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) +( 0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) freq ( 15) = 15.80580280 [THz] = 527.22475550 [cm-1] -( 0.020053 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.114237 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.468968 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.000805 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.127463 0.000000 0.299100 0.000000 0.166134 0.000000 ) -( 0.127463 0.000000 -0.299100 0.000000 -0.166134 0.000000 ) -( -0.020053 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.114237 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.468968 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.000805 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) -( -0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) +( -0.020053 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.114237 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.468968 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.000805 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.127463 0.000000 -0.299100 0.000000 -0.166134 0.000000 ) +( -0.127463 0.000000 0.299100 0.000000 0.166134 0.000000 ) +( 0.020053 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.114237 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.468968 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.000805 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) +( 0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) freq ( 16) = 16.34770861 [THz] = 545.30078498 [cm-1] -( -0.007401 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.375543 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.009605 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.005927 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.180873 0.000000 -0.047434 0.000000 0.380036 0.000000 ) -( -0.180873 0.000000 0.047434 0.000000 -0.380036 0.000000 ) -( -0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.375543 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.009605 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.005927 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) -( -0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) +( 0.007401 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.375543 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.009605 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.005927 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.180873 0.000000 0.047434 0.000000 -0.380036 0.000000 ) +( 0.180873 0.000000 -0.047434 0.000000 0.380036 0.000000 ) +( 0.007401 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.375543 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.009605 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.005927 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) +( 0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) freq ( 17) = 17.38212592 [THz] = 579.80522742 [cm-1] -( -0.000000 0.000000 0.006663 0.000000 0.018085 0.000000 ) -( 0.000000 0.000000 -0.408134 0.000000 0.010473 0.000000 ) +( 0.000000 0.000000 0.006663 0.000000 0.018085 0.000000 ) +( -0.000000 0.000000 -0.408134 0.000000 0.010473 0.000000 ) ( 0.000000 0.000000 0.163504 0.000000 -0.439667 0.000000 ) ( -0.000000 0.000000 -0.029278 0.000000 -0.015379 0.000000 ) ( 0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) ( -0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) -( 0.000000 0.000000 -0.006663 0.000000 0.018085 0.000000 ) +( -0.000000 0.000000 -0.006663 0.000000 0.018085 0.000000 ) ( 0.000000 0.000000 0.408134 0.000000 0.010473 0.000000 ) ( -0.000000 0.000000 -0.163504 0.000000 -0.439667 0.000000 ) ( 0.000000 0.000000 0.029278 0.000000 -0.015379 0.000000 ) ( -0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) ( 0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) freq ( 18) = 18.97560951 [THz] = 632.95811128 [cm-1] -( 0.026207 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.643317 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.123298 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) -( 0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) -( -0.026207 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.643317 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.015257 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) -( -0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) +( -0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.123298 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.015257 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) +( -0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) +( 0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.643317 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.015257 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) +( 0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) freq ( 19) = 21.12523228 [THz] = 704.66179829 [cm-1] -( -0.013094 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.085920 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.044091 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.028235 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.234005 0.000000 0.179515 0.000000 -0.397327 0.000000 ) -( 0.234005 0.000000 -0.179515 0.000000 0.397327 0.000000 ) -( 0.013094 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.085920 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.044091 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.028235 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.234005 0.000000 -0.179515 0.000000 -0.397327 0.000000 ) -( -0.234005 0.000000 0.179515 0.000000 0.397327 0.000000 ) +( 0.013094 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.085920 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.044091 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.028235 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.234005 0.000000 -0.179515 0.000000 0.397327 0.000000 ) +( -0.234005 0.000000 0.179515 0.000000 -0.397327 0.000000 ) +( -0.013094 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.085920 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.044091 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.028235 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.234005 0.000000 0.179515 0.000000 0.397327 0.000000 ) +( 0.234005 0.000000 -0.179515 0.000000 -0.397327 0.000000 ) freq ( 20) = 21.48012875 [THz] = 716.49986854 [cm-1] -( -0.000000 0.000000 0.023138 0.000000 0.023077 0.000000 ) -( -0.000000 0.000000 -0.258260 0.000000 0.021831 0.000000 ) -( 0.000000 0.000000 0.110150 0.000000 -0.197757 0.000000 ) -( -0.000000 0.000000 0.012521 0.000000 0.033285 0.000000 ) +( 0.000000 0.000000 0.023138 0.000000 0.023077 0.000000 ) +( 0.000000 0.000000 -0.258260 0.000000 0.021831 0.000000 ) +( -0.000000 0.000000 0.110150 0.000000 -0.197757 0.000000 ) +( 0.000000 0.000000 0.012521 0.000000 0.033285 0.000000 ) ( -0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) ( 0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) -( 0.000000 0.000000 -0.023138 0.000000 0.023077 0.000000 ) -( 0.000000 0.000000 0.258260 0.000000 0.021831 0.000000 ) -( -0.000000 0.000000 -0.110150 0.000000 -0.197757 0.000000 ) -( 0.000000 0.000000 -0.012521 0.000000 0.033285 0.000000 ) +( -0.000000 0.000000 -0.023138 0.000000 0.023077 0.000000 ) +( -0.000000 0.000000 0.258260 0.000000 0.021831 0.000000 ) +( 0.000000 0.000000 -0.110150 0.000000 -0.197757 0.000000 ) +( -0.000000 0.000000 -0.012521 0.000000 0.033285 0.000000 ) ( 0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) ( -0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) freq ( 21) = 23.22408051 [THz] = 774.67182954 [cm-1] -( 0.005428 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.451089 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.300552 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.000234 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.034054 0.000000 0.186115 0.000000 0.259385 0.000000 ) -( 0.034054 0.000000 -0.186115 0.000000 -0.259385 0.000000 ) -( 0.005428 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.451089 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.300552 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.000234 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.034054 0.000000 0.186115 0.000000 -0.259385 0.000000 ) -( 0.034054 0.000000 -0.186115 0.000000 0.259385 0.000000 ) +( -0.005428 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.451089 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.300552 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.000234 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.034054 0.000000 -0.186115 0.000000 -0.259385 0.000000 ) +( -0.034054 0.000000 0.186115 0.000000 0.259385 0.000000 ) +( -0.005428 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.451089 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.300552 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.000234 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.034054 0.000000 -0.186115 0.000000 0.259385 0.000000 ) +( -0.034054 0.000000 0.186115 0.000000 -0.259385 0.000000 ) freq ( 22) = 23.36210667 [THz] = 779.27588592 [cm-1] -( 0.000000 0.000000 0.018519 0.000000 0.017965 0.000000 ) -( -0.000000 0.000000 -0.267387 0.000000 0.025126 0.000000 ) -( 0.000000 0.000000 0.103166 0.000000 -0.181808 0.000000 ) -( -0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) +( -0.000000 0.000000 0.018519 0.000000 0.017965 0.000000 ) +( 0.000000 0.000000 -0.267387 0.000000 0.025126 0.000000 ) +( -0.000000 0.000000 0.103166 0.000000 -0.181808 0.000000 ) +( 0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) ( -0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) ( 0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) -( 0.000000 0.000000 0.018519 0.000000 -0.017965 0.000000 ) -( -0.000000 0.000000 -0.267387 0.000000 -0.025126 0.000000 ) -( 0.000000 0.000000 0.103166 0.000000 0.181808 0.000000 ) -( 0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) +( -0.000000 0.000000 0.018519 0.000000 -0.017965 0.000000 ) +( 0.000000 0.000000 -0.267387 0.000000 -0.025126 0.000000 ) +( -0.000000 0.000000 0.103166 0.000000 0.181808 0.000000 ) +( -0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) ( -0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) ( 0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) freq ( 23) = 23.82111353 [THz] = 794.58670445 [cm-1] -( -0.033391 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.247417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.503562 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.010494 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.066182 0.000000 0.245304 0.000000 0.165645 0.000000 ) -( 0.066182 0.000000 -0.245304 0.000000 -0.165645 0.000000 ) -( 0.033391 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.247417 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.503562 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.010494 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.066182 0.000000 -0.245304 0.000000 0.165645 0.000000 ) -( -0.066182 0.000000 0.245304 0.000000 -0.165645 0.000000 ) +( 0.033391 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.247417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.503562 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.010494 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.066182 0.000000 -0.245304 0.000000 -0.165645 0.000000 ) +( -0.066182 0.000000 0.245304 0.000000 0.165645 0.000000 ) +( -0.033391 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.247417 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.503562 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.010494 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.066182 0.000000 0.245304 0.000000 -0.165645 0.000000 ) +( 0.066182 0.000000 -0.245304 0.000000 0.165645 0.000000 ) freq ( 24) = 24.61305360 [THz] = 821.00297787 [cm-1] -( 0.042660 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.359994 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.505918 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.025499 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.107892 0.000000 -0.176896 0.000000 0.114270 0.000000 ) -( -0.107892 0.000000 0.176896 0.000000 -0.114270 0.000000 ) -( 0.042660 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.359994 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.505918 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.025499 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.107892 0.000000 -0.176896 0.000000 -0.114270 0.000000 ) -( -0.107892 0.000000 0.176896 0.000000 0.114270 0.000000 ) +( -0.042660 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.359994 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.505918 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.025499 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.107892 0.000000 0.176896 0.000000 -0.114270 0.000000 ) +( 0.107892 0.000000 -0.176896 0.000000 0.114270 0.000000 ) +( -0.042660 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.359994 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.505918 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.025499 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.107892 0.000000 0.176896 0.000000 0.114270 0.000000 ) +( 0.107892 0.000000 -0.176896 0.000000 -0.114270 0.000000 ) freq ( 25) = 32.09428546 [THz] = 1070.54997601 [cm-1] -( 0.000000 0.000000 -0.035654 0.000000 0.024948 0.000000 ) -( -0.000000 0.000000 0.496236 0.000000 0.024837 0.000000 ) -( 0.000000 0.000000 0.120098 0.000000 -0.436907 0.000000 ) -( 0.000000 0.000000 -0.003481 0.000000 0.011802 0.000000 ) -( 0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) -( -0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) -( 0.000000 0.000000 0.035654 0.000000 0.024948 0.000000 ) -( -0.000000 0.000000 -0.496236 0.000000 0.024837 0.000000 ) -( -0.000000 0.000000 -0.120098 0.000000 -0.436907 0.000000 ) -( 0.000000 0.000000 0.003481 0.000000 0.011802 0.000000 ) -( -0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) -( 0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) +( -0.000000 0.000000 0.035654 0.000000 -0.024948 0.000000 ) +( 0.000000 0.000000 -0.496236 0.000000 -0.024837 0.000000 ) +( -0.000000 0.000000 -0.120098 0.000000 0.436907 0.000000 ) +( 0.000000 0.000000 0.003481 0.000000 -0.011802 0.000000 ) +( -0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) +( 0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) +( -0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) +( 0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) +( 0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) +( 0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) +( 0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) +( -0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) freq ( 26) = 32.55854203 [THz] = 1086.03590588 [cm-1] -( 0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) -( -0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) -( -0.000000 0.000000 -0.103721 0.000000 0.347526 0.000000 ) -( -0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) +( -0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) +( 0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) +( 0.000000 0.000000 -0.103721 0.000000 0.347526 0.000000 ) +( 0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) -( -0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) +( 0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) ( 0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) -( 0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) +( -0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) ( -0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) freq ( 27) = 34.33677276 [THz] = 1145.35128984 [cm-1] -( 0.000000 0.000000 0.023259 0.000000 -0.023011 0.000000 ) +( -0.000000 0.000000 0.023259 0.000000 -0.023011 0.000000 ) ( 0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) -( -0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) -( 0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) +( 0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) +( -0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( -0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) ( 0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) ( 0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) -( 0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) +( -0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) freq ( 28) = 34.43427982 [THz] = 1148.60377497 [cm-1] -( 0.000000 0.000000 -0.002777 0.000000 0.003396 0.000000 ) -( 0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) -( -0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) -( -0.000000 0.000000 0.031764 0.000000 -0.019397 0.000000 ) -( -0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) -( 0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) -( 0.000000 0.000000 0.002777 0.000000 0.003396 0.000000 ) -( -0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) -( -0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) -( 0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) -( 0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) -( -0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) +( -0.000000 0.000000 0.002777 0.000000 -0.003396 0.000000 ) +( -0.000000 0.000000 -0.136805 0.000000 -0.007772 0.000000 ) +( 0.000000 0.000000 -0.017157 0.000000 0.165743 0.000000 ) +( 0.000000 0.000000 -0.031764 0.000000 0.019397 0.000000 ) +( 0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) +( -0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) +( -0.000000 0.000000 -0.002777 0.000000 -0.003396 0.000000 ) +( -0.000000 0.000000 0.136805 0.000000 -0.007772 0.000000 ) +( -0.000000 0.000000 0.017157 0.000000 0.165743 0.000000 ) +( -0.000000 0.000000 0.031764 0.000000 0.019397 0.000000 ) +( -0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) +( 0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) freq ( 29) = 58.49309377 [THz] = 1951.11931058 [cm-1] -( 0.000000 0.000000 -0.000385 0.000000 -0.044914 0.000000 ) -( 0.000000 0.000000 -0.004574 0.000000 0.685508 0.000000 ) -( 0.000000 0.000000 -0.037283 0.000000 -0.020274 0.000000 ) -( -0.000000 0.000000 -0.006725 0.000000 0.007763 0.000000 ) -( -0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) -( 0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) -( 0.000000 0.000000 0.000385 0.000000 -0.044914 0.000000 ) -( 0.000000 0.000000 0.004574 0.000000 0.685508 0.000000 ) -( -0.000000 0.000000 0.037283 0.000000 -0.020274 0.000000 ) -( -0.000000 0.000000 0.006725 0.000000 0.007763 0.000000 ) -( 0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) -( -0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) +( -0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) +( 0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) +( -0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) +( 0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) +( 0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) +( -0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) +( 0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) +( 0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) +( 0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) +( -0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) +( -0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) +( 0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) freq ( 30) = 58.64595875 [THz] = 1956.21833687 [cm-1] -( -0.000000 0.000000 0.038621 0.000000 0.009281 0.000000 ) -( -0.000000 0.000000 -0.029768 0.000000 0.049879 0.000000 ) -( -0.000000 0.000000 -0.559468 0.000000 -0.148460 0.000000 ) -( 0.000000 0.000000 0.018040 0.000000 -0.013870 0.000000 ) -( 0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) -( -0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) -( -0.000000 0.000000 0.038621 0.000000 -0.009281 0.000000 ) -( -0.000000 0.000000 -0.029768 0.000000 -0.049879 0.000000 ) -( -0.000000 0.000000 -0.559468 0.000000 0.148460 0.000000 ) -( 0.000000 0.000000 0.018040 0.000000 0.013870 0.000000 ) -( 0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) -( -0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) +( 0.000000 0.000000 -0.038621 0.000000 -0.009281 0.000000 ) +( 0.000000 0.000000 0.029768 0.000000 -0.049879 0.000000 ) +( 0.000000 0.000000 0.559468 0.000000 0.148460 0.000000 ) +( -0.000000 0.000000 -0.018040 0.000000 0.013870 0.000000 ) +( -0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) +( 0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) +( 0.000000 0.000000 -0.038621 0.000000 0.009281 0.000000 ) +( 0.000000 0.000000 0.029768 0.000000 0.049879 0.000000 ) +( 0.000000 0.000000 0.559468 0.000000 -0.148460 0.000000 ) +( -0.000000 0.000000 -0.018040 0.000000 -0.013870 0.000000 ) +( -0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) +( 0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) freq ( 31) = 59.18441210 [THz] = 1974.17920491 [cm-1] -( 0.003846 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.003416 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.057236 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) -( 0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) -( 0.003846 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.003416 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.057236 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) -( 0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) +( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.003416 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.057236 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) +( -0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) +( -0.003846 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.057236 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) +( -0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) freq ( 32) = 59.64579843 [THz] = 1989.56939401 [cm-1] -( -0.004387 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.015191 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.055912 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) -( -0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) -( 0.004387 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.015191 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.055912 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.402838 0.000000 -0.249120 0.000000 -0.154587 0.000000 ) -( 0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) +( 0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.012328 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.015191 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.055912 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) +( 0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) +( -0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.012328 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.015191 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.055912 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) +( -0.402838 0.000000 -0.249120 0.000000 -0.154587 0.000000 ) freq ( 33) = 61.28050278 [THz] = 2044.09725399 [cm-1] ( 0.000000 0.000000 0.043022 0.000000 0.019555 0.000000 ) -( 0.000000 0.000000 -0.011017 0.000000 -0.020659 0.000000 ) +( -0.000000 0.000000 -0.011017 0.000000 -0.020659 0.000000 ) ( 0.000000 0.000000 -0.669201 0.000000 -0.219427 0.000000 ) ( -0.000000 0.000000 -0.002372 0.000000 -0.002514 0.000000 ) ( 0.017848 0.000000 0.008103 0.000000 -0.015175 0.000000 ) @@ -1036,42 +1036,42 @@ Basis vectors ( -0.017848 0.000000 -0.008103 0.000000 -0.015175 0.000000 ) ( 0.017848 0.000000 -0.008103 0.000000 -0.015175 0.000000 ) freq ( 34) = 63.16500883 [THz] = 2106.95760040 [cm-1] -( 0.000000 0.000000 -0.001416 0.000000 -0.045005 0.000000 ) -( 0.000000 0.000000 0.005022 0.000000 0.703766 0.000000 ) -( 0.000000 0.000000 0.015560 0.000000 0.013643 0.000000 ) -( -0.000000 0.000000 -0.003291 0.000000 0.001095 0.000000 ) -( -0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) -( 0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) -( -0.000000 0.000000 -0.001416 0.000000 0.045005 0.000000 ) -( -0.000000 0.000000 0.005022 0.000000 -0.703766 0.000000 ) -( -0.000000 0.000000 0.015560 0.000000 -0.013643 0.000000 ) -( 0.000000 0.000000 -0.003291 0.000000 -0.001095 0.000000 ) -( -0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) -( 0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) +( -0.000000 0.000000 0.001416 0.000000 0.045005 0.000000 ) +( -0.000000 0.000000 -0.005022 0.000000 -0.703766 0.000000 ) +( -0.000000 0.000000 -0.015560 0.000000 -0.013643 0.000000 ) +( 0.000000 0.000000 0.003291 0.000000 -0.001095 0.000000 ) +( 0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) +( -0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) +( -0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) +( -0.000000 0.000000 -0.005022 0.000000 0.703766 0.000000 ) +( 0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) +( 0.000000 0.000000 0.003291 0.000000 0.001095 0.000000 ) +( 0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) +( -0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) freq ( 35) = 63.58360137 [THz] = 2120.92034271 [cm-1] -( -0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) +( 0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) ( 0.000000 0.000000 0.020599 0.000000 -0.158729 0.000000 ) ( -0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) -( 0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) +( -0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) ( -0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) ( 0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) ( 0.000000 0.000000 -0.000415 0.000000 0.010914 0.000000 ) ( 0.000000 0.000000 -0.020599 0.000000 -0.158729 0.000000 ) -( 0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) -( -0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) +( -0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) +( 0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) ( 0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) ( -0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) freq ( 36) = 65.67178765 [THz] = 2190.57472950 [cm-1] -( 0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) -( 0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) -( 0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) -( -0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) +( -0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) +( -0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) +( -0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) +( 0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) ( -0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) ( 0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) -( 0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) -( 0.000000 0.000000 0.012953 0.000000 0.011116 0.000000 ) +( -0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) +( -0.000000 0.000000 0.012953 0.000000 0.011116 0.000000 ) ( 0.000000 0.000000 -0.369990 0.000000 0.144128 0.000000 ) -( -0.000000 0.000000 -0.024431 0.000000 -0.017416 0.000000 ) +( 0.000000 0.000000 -0.024431 0.000000 -0.017416 0.000000 ) ( -0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) ( 0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) *************************************************************************** From adfc4a2735d27404032042c860a3dfbda3a89b98 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 21 Nov 2022 08:42:29 +0100 Subject: [PATCH 048/204] Adding details/comments into dielectric function inputs data --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index b801b10e..5d6b9936 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3148,13 +3148,13 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # """ # Input data: # omega = Frequency -# epsilon_inf = dielctric constant of vacuum +# epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor() # N = -# a = atom a -> M(a) mass of atom a +# a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.gert_masses_array() # b = atom b -> Z(b) atomic number of atom b # nu = damping constant # --------- -# Z() = Born effective charge +# Z() = Born effective charge ---> Phonon.Phonon.effective_charges() # M() = Atomic masses # e() = # omega_nu = resonant frequency From 834ae3c3d0ff09e46b18c75a87d0352043241a52 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 21 Nov 2022 12:57:47 +0100 Subject: [PATCH 049/204] Update testing inputs for dielectric function --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5d6b9936..ae3d1739 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,6 +3145,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") # def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... +# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N) # """ # Input data: # omega = Frequency From 06699165dd0e3f1ccec603b077bfb2e30f78b4f2 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 28 Nov 2022 09:19:55 +0100 Subject: [PATCH 050/204] refractive index --- cellconstructor/Spectral.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ae3d1739..3c25d72a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,11 +3145,11 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") # def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... -# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N) +# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) # """ # Input data: # omega = Frequency -# epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor() +# epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) # N = # a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.gert_masses_array() # b = atom b -> Z(b) atomic number of atom b @@ -3174,4 +3174,5 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # response_function = response1*response2 # # epsilon=epsilon_inf+4*np.pi*response_function +# refractive_index = np.sqrt(epsilon) # return 0 From 3b163a8764b10e6ac7eafdcee3ded2a4f21cabb2 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 29 Nov 2022 11:20:35 +0100 Subject: [PATCH 051/204] initialize epsilon --- cellconstructor/Spectral.py | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3c25d72a..911ab833 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3151,7 +3151,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # omega = Frequency # epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) # N = -# a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.gert_masses_array() +# a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() # b = atom b -> Z(b) atomic number of atom b # nu = damping constant # --------- @@ -3165,14 +3165,25 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # """ # #electric_charge = 4.803e-10 #Fr (CGS) # electric_charge = 1.602176462e-19 #C (SI) +# epsilon = np.zeros((3,3)) +# # Prepare the tensor2 and obtain masses +# tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) +# tensor2.SetupFromPhonons(dyn) +# tensor2.Center() +# structure = tensor2.unitcell_structure +# M()=structure.get_masses_array() +# #prepare the dielctric tensor of vacuum +# epsilon_inf = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) +# #epsilon_inf.dielectric_tensor() # # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(atom_a): # for b in range(atom_b): -# temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) +# temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) # response2 += temp # response_function = response1*response2 # -# epsilon=epsilon_inf+4*np.pi*response_function +# #epsilon=epsilon_inf+4*np.pi*response_function +# epsilon=epsilon_inf.dielectric_tensor+4*np.pi*response_function # refractive_index = np.sqrt(epsilon) # return 0 From 1fbe1e72c3699c4f533b5a447d2d92079e404eeb Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 30 Nov 2022 10:49:50 +0100 Subject: [PATCH 052/204] Getting effective charges --- cellconstructor/Spectral.py | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 911ab833..ad4f2f0c 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3172,9 +3172,10 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # tensor2.Center() # structure = tensor2.unitcell_structure # M()=structure.get_masses_array() -# #prepare the dielctric tensor of vacuum -# epsilon_inf = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) -# #epsilon_inf.dielectric_tensor() +# #prepare the dielctric tensor of vacuum and effective charges +# Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) +# epsilon_inf() = Fonon.dielectric_tensor() +# Z() = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(atom_a): @@ -3183,7 +3184,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # response2 += temp # response_function = response1*response2 # -# #epsilon=epsilon_inf+4*np.pi*response_function -# epsilon=epsilon_inf.dielectric_tensor+4*np.pi*response_function +# epsilon=epsilon_inf+4*np.pi*response_function +# # refractive_index = np.sqrt(epsilon) # return 0 From 21197fbd3a997fa5b63ff7f26544cc10fbc58b69 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 30 Nov 2022 14:07:39 +0100 Subject: [PATCH 053/204] Different off-diagonal spectral function --- FModules/third_order_cond.f90 | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 056b5f4c..8810792e 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -541,7 +541,8 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra END IF do n = 1, nat3 do m = 1, nat3 - spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi + !spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi + spectralf(m,n,ie)=spectralf(m,n,ie)-DIMAG(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi enddo enddo ENDDO From 9a8443b426d9d1cce60843675861f33a3fe7d1d6 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 1 Dec 2022 12:17:21 +0100 Subject: [PATCH 054/204] Set N_atoms for response function --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ad4f2f0c..5d9d0854 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3178,9 +3178,9 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # Z() = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # # response1 = -(N/Big_omega) * electric_charge**2 -# for a in range(atom_a): -# for b in range(atom_b): -# temp = ((Z(a)*Z(b))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) +# for a in range(dyn.structure.N_atoms): +# for b in range(dyn.structure.N_atoms): +# temp = ((Z(a,:,:)*Z(b,:,:))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) # response2 += temp # response_function = response1*response2 # From b2d6335470742bf38930f26d7dd9b23d466a1dd5 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 2 Dec 2022 10:57:29 +0100 Subject: [PATCH 055/204] Imaginary and real part of spectral function! --- FModules/get_lf.f90 | 29 +++++++++---- FModules/third_order_cond.f90 | 58 ++++++++++++++++++++++++-- cellconstructor/ThermalConductivity.py | 43 +++++++++++++++---- 3 files changed, 110 insertions(+), 20 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index d98df888..048288f3 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -170,7 +170,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev real(kind=DP), intent(in) :: smear(3*nat, nirrqpt), smear_id(3*nat, nirrqpt) real(kind=DP), intent(in) :: T logical, intent(in) :: gaussian, classical - real(kind=DP), dimension(nirrqpt, 3*nat, 3*nat, ne), intent(out) :: lineshapes + complex(kind=DP), dimension(nirrqpt, 3*nat, 3*nat, ne), intent(out) :: lineshapes integer :: iqpt, i, ie, jqpt, tot_qpt, prev_events, nthreads, iband, jband integer :: iband1, jband1 @@ -178,7 +178,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev real(kind=DP), dimension(3,3) :: kprim real(kind=DP), dimension(3*nat) :: w2_q, w_q ! real(kind=DP), dimension(ne, 3*nat) :: lineshape - real(kind=DP), allocatable, dimension(:,:,:) :: lineshape + complex(kind=DP), allocatable, dimension(:,:,:) :: lineshape complex(kind=DP), allocatable, dimension(:, :, :) :: self_energy, self_energy_cart ! complex(kind=DP), dimension(ne, 3*nat) :: self_energy complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q @@ -239,7 +239,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo - print*, 'Got grids' + !print*, 'Got grids' call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) @@ -257,6 +257,14 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev if(any(self_energy .ne. self_energy)) then print*, 'NaN in self_energy' endif + !do iband = 1, 3*nat - 1 + ! do jband = iband + 1, 3*nat + ! if(any(abs(self_energy(:,jband,iband) - conjg(self_energy(:,iband,jband))) > & + ! maxval(abs(self_energy(:,jband,iband)))*1.0e-6)) then + ! print*, 'Self - energy is non-Hermitian in mode basis!' + ! endif + ! enddo + !enddo do iband = 1, 3*nat do jband = 1, 3*nat do iband1 = 1, 3*nat @@ -267,6 +275,14 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev enddo enddo enddo + !do iband = 1, 3*nat - 1 + ! do jband = iband + 1, 3*nat + ! if(any(abs(self_energy_cart(:,jband,iband) - conjg(self_energy_cart(:,iband,jband))) > & + ! maxval(abs(self_energy_cart(:,jband,iband)))*1.0e-6)) then + ! print*, 'Self - energy is non-Hermitian in cartesian basis!' + ! endif + ! enddo + !enddo !open(file = 'Self_energy_nmm', unit = 1) !do i = 1, ne @@ -1124,11 +1140,10 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas - - - print*, 'Initialize self energy!' + + !print*, 'Initialize self energy!' self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) - print*, 'Initialized self energy!' + !print*, 'Initialized self energy!' !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, pols_k2, w2_mk_mq, pols_mk_mq, pols_mk_mq2,& diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 8810792e..3013d607 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -127,7 +127,14 @@ subroutine compute_full_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, END DO ! END DO - END DO + END DO + !DO nu = 1, n_mod - 1 + !DO mu = nu + 1,n_mod + ! if(any(abs(bubble(:,mu,nu) - conjg(bubble(:,nu,mu))) > maxval(abs(bubble(:,mu,nu)))*1.0e-8)) then + ! print*, 'Bubble somehow not hermitian' + ! endif + !END DO + !END DO ! end subroutine compute_full_dynamic_bubble_single @@ -516,7 +523,7 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra complex(kind=dp), intent(in) :: Pi(ne,3*nat,3*nat) logical, intent(in) :: notransl ! - real(kind=dp), intent(out) :: spectralf(3*nat, 3*nat, ne) + complex(kind=dp), intent(out) :: spectralf(3*nat, 3*nat, ne) ! integer :: nat3,n,m,ie complex(kind=dp) :: G(3*nat,3*nat) @@ -525,8 +532,17 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra nat3=3*nat spectralf=0.0_dp - ! + ! + DO ie = 1,ne + !do n = 1, nat3 - 1 + !do m = n + 1, nat3 + ! if(abs(Pi(ie,n,m) - conjg(Pi(ie,m,n))) > abs(Pi(ie,n,m))*1.0e-8) then + ! print*, 'Self energy is not Hermitian!' + ! print*, Pi(ie,n,m), Pi(ie,m,n) + ! endif + !enddo + !enddo G=cmplx(0.0_dp,0.0_dp,kind=DP) FORALL (m=1:nat3, n=1:nat3) G(n,m) = -Pi(ie,n,m) @@ -535,17 +551,51 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra DO n=1,nat3 G(n,n)=G(n,n)+(ener(ie))**2 ENDDO + ! do n = 1, nat3 - 1 + ! do m = n + 1, nat3 + ! if(abs(G(n,m) - conjg(G(m,n))) > abs(G(n,m))*1.0e-8) then + ! print*, 'G before is not Hermitian!' + ! endif + ! enddo + ! enddo G = cinv(G) + ! do n = 1, nat3 - 1 + ! do m = n + 1, nat3 + ! if(abs(G(n,m) - conjg(G(m,n))) > abs(G(n,m))*1.0e-8) then + ! print*, 'G before is not Hermitian!' + ! endif + ! enddo + ! enddo IF ( notransl ) THEN CALL eliminate_transl(G,mass,nat) END IF do n = 1, nat3 do m = 1, nat3 !spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi - spectralf(m,n,ie)=spectralf(m,n,ie)-DIMAG(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi + !spectralf(m,n,ie)=spectralf(m,n,ie)-DIMAG(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi + spectralf(m,n,ie)=spectralf(m,n,ie)+complex(0.0_DP, 1.0_DP)*(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi enddo enddo + ! do n = 1, nat3 - 1 + ! do m = n + 1, nat3 + ! if(abs(spectralf(n,m,ie) + spectralf(m,n,ie)) > abs(spectralf(n,m,ie))*1.0e-8) then + ! print*, 'spectrlaf before is not Hermitian!' + ! endif + ! enddo + ! enddo ENDDO + + !open(unit = 1, file = 'Spectral_function_from_fortran') + !do ie = 1, ne + ! write(1, '(E24.17)', advance="no") ener(ie) + ! do n = 1, nat3 + ! do m = 1, nat3 + ! write(1, '(E24.17)', advance="no") spectralf(m,n,ie) + ! enddo + ! enddo + ! write(1,*) ' ' + !enddo + !close(1) ! end subroutine calculate_spectral_function_nomode_mixing diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 5b8c22e9..de76ab87 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1651,7 +1651,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort elif(method == 'fortran'): if(no_mode_mixing): - lineshapes = np.zeros((self.nkpt, self.nband, self.nband, len(energies))) + lineshapes = np.zeros((self.nkpt, self.nband, self.nband, len(energies)), dtype=complex) else: lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) if(not self.set_up_scattering_grids): @@ -1712,6 +1712,15 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort # for jband in range(self.nband): # curr_ls[ikpt, iband,jband,:] = curr_ls[ikpt, iband,jband,:]/np.sum(curr_ls[ikpt,iband,jband,:])/(energies[1]-energies[0]) # Forcing the normalization. Not sure if the best option! lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:] + tot_const_diag = 0.0 + tot_const_nondiag = 0.0 + for iband in range(len(lineshapes[jqpt])): + tot_const_diag += np.sum(lineshapes[jqpt][iband][iband]).real*(energies[2] - energies[1]) + for jband in range(len(lineshapes[jqpt][iband])): + print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1])) + tot_const_nondiag += np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1]) + print('Normalization constant diagonal: ', tot_const_diag) + print('Normalization constant all elements: ', tot_const_diag) else: lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 if(write_lineshapes): @@ -1852,7 +1861,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec energies = (np.arange(ne, dtype=float) + 1.0)/float(ne)*maxfreq if(no_mode_mixing): - lineshapes = np.zeros((nkpts, self.nband, self.nband, ne)) + lineshapes = np.zeros((nkpts, self.nband, self.nband, ne), dtype = complex) else: lineshapes = np.zeros((nkpts, self.nband, ne)) @@ -1921,10 +1930,10 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec tot_const_diag = 0.0 tot_const_nondiag = 0.0 for iband in range(len(lineshapes[ikpt])): - tot_const_diag += np.sum(lineshapes[ikpt][iband][iband])*(energies[2] - energies[1]) + tot_const_diag += np.sum(lineshapes[ikpt][iband][iband]).real*(energies[2] - energies[1]) for jband in range(len(lineshapes[ikpt][iband])): - print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[ikpt][iband][jband])*(energies[2] - energies[1])) - tot_const_nondiag += np.sum(lineshapes[ikpt][iband][jband])*(energies[2] - energies[1]) + #print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[ikpt][iband][jband])*(energies[2] - energies[1])) + tot_const_nondiag += np.sum(lineshapes[ikpt][iband][jband]).real*(energies[2] - energies[1]) print('Normalization constant diagonal: ', tot_const_diag) print('Normalization constant all elements: ', tot_const_diag) else: @@ -1956,14 +1965,23 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec for ie in range(ne): outfile.write(' ' + format(distances[ikpt], '.12e')) outfile.write(' ' + format(energies[ie]*SSCHA_TO_THZ, '.12e')) + diag = complex(0.0,0.0) for iband in range(self.nband): if(no_mode_mixing): for jband in range(self.nband): - outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie]/SSCHA_TO_THZ, '.12e')) + outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie].real/SSCHA_TO_THZ, '.12e')) + outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie].imag/SSCHA_TO_THZ, '.12e')) + if(iband == jband): + diag += lineshapes[ikpt,iband, jband, ie] else: outfile.write(' ' + format(lineshapes[ikpt,iband,ie]/SSCHA_TO_THZ, '.12e')) if(no_mode_mixing): - outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie])/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie]).real/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie]).imag/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(diag.real/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(diag.imag/SSCHA_TO_THZ, '.12e')) + else: + outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, ie])/SSCHA_TO_THZ, '.12e')) outfile.write('\n') outfile.write('\n') @@ -2013,15 +2031,22 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): outfile.write(' ' + format('Spectral function (1/THz)', STR_FMT)) outfile.write('\n') for ien in range(len(energies)): + diag_lineshape = complex(0.0, 0.0) outfile.write(3*' ' + format(energies[ien]*SSCHA_TO_THZ, '.12e')) for iband in range(self.nband): if(no_mode_mixing): for jband in range(self.nband): - outfile.write(3*' ' + format(curr_ls[iband, jband, ien]/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(curr_ls[iband, jband, ien].real/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(curr_ls[iband, jband, ien].imag/SSCHA_TO_THZ, '.12e')) + if(iband == jband): + diag_lineshape += curr_ls[iband, iband, ien] else: outfile.write(3*' ' + format(curr_ls[iband, ien]/SSCHA_TO_THZ, '.12e')) if(no_mode_mixing): - outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien])/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien]).real/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien]).imag/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(diag_lineshape.real/SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(diag_lineshape.imag/SSCHA_TO_THZ, '.12e')) outfile.write('\n') ################################################################################################################################## From dad03df1f47c91fc61889ee0fa64a9688ce6ac68 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 12 Dec 2022 15:37:00 +0100 Subject: [PATCH 056/204] Readied masses for response function --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5d9d0854..2d2b5a9b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3171,7 +3171,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # tensor2.SetupFromPhonons(dyn) # tensor2.Center() # structure = tensor2.unitcell_structure -# M()=structure.get_masses_array() +# M =structure.get_masses_array() # #prepare the dielctric tensor of vacuum and effective charges # Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) # epsilon_inf() = Fonon.dielectric_tensor() @@ -3180,7 +3180,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(dyn.structure.N_atoms): # for b in range(dyn.structure.N_atoms): -# temp = ((Z(a,:,:)*Z(b,:,:))/np.sqrt(M(a)*M(b)))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) +# temp = ((Z(a,:,:)*Z(b,:,:))/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) # response2 += temp # response_function = response1*response2 # From 8cbeed1d1dac1331a3f5ce2c89a52f10f8e94d66 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 14 Dec 2022 08:49:43 +0100 Subject: [PATCH 057/204] Effective charges for response function --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 2d2b5a9b..bda84dd2 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3175,12 +3175,12 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # #prepare the dielctric tensor of vacuum and effective charges # Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) # epsilon_inf() = Fonon.dielectric_tensor() -# Z() = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) +# Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(dyn.structure.N_atoms): # for b in range(dyn.structure.N_atoms): -# temp = ((Z(a,:,:)*Z(b,:,:))/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) +# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) ; ie == number of energies ;ism == Number of smearings to consider # response2 += temp # response_function = response1*response2 # From 49339654e4eeaeea9f5813a6ad50298c835c61b5 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 19 Dec 2022 11:09:42 +0100 Subject: [PATCH 058/204] Bubble aproximation for the response function --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index bda84dd2..82c01868 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3180,7 +3180,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(dyn.structure.N_atoms): # for b in range(dyn.structure.N_atoms): -# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- spectralf(ie,:,ism); spectralf(ie,ism) ; ie == number of energies ;ism == Number of smearings to consider +# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) # response2 += temp # response_function = response1*response2 # From b40082937bee98f9b03ea5ed274190cacb3ed854 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 19 Dec 2022 12:05:52 +0100 Subject: [PATCH 059/204] Using the Pi/Omega? --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 82c01868..17847812 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3180,7 +3180,8 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # response1 = -(N/Big_omega) * electric_charge**2 # for a in range(dyn.structure.N_atoms): # for b in range(dyn.structure.N_atoms): -# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) +# #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) +# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma # response2 += temp # response_function = response1*response2 # From 5105d9dbba76282a1cdfde2d25f2b99aaaccef75 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 23 Dec 2022 17:45:53 +0100 Subject: [PATCH 060/204] Refactor some code for mode mixing --- FModules/get_lf.f90 | 185 ++++++++++++++++++++++--- FModules/third_order_cond.f90 | 73 +++++++--- cellconstructor/ThermalConductivity.py | 65 +++++---- 3 files changed, 266 insertions(+), 57 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 048288f3..fdefa666 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -68,7 +68,7 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' lineshape(:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -144,7 +144,148 @@ end subroutine calculate_lineshapes !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & + fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & + classical, energies, ne, nirrqpt, nat, nfc2, nfc3, n_events, lineshapes) + + use omp_lib + use third_order_cond + + implicit none + + integer, parameter :: DP = selected_real_kind(14,200) + real(kind=DP), parameter :: PI = 3.141592653589793115997963468544185161590576171875 + + integer, intent(in) :: nirrqpt, nat, nfc2, nfc3, ne, n_events + integer, intent(in) :: weights(n_events), scatt_events(nirrqpt) + real(kind=DP), intent(in) :: irrqgrid(3, nirrqpt) + real(kind=DP), intent(in) :: qgrid(3, n_events) + real(kind=DP), intent(in) :: fc2(nfc2, 3*nat, 3*nat) + real(kind=DP), intent(in) :: fc3(nfc3, 3*nat, 3*nat, 3*nat) + real(kind=DP), intent(in) :: r2_2(3, nfc2) + real(kind=DP), intent(in) :: r3_2(3, nfc3), r3_3(3, nfc3) + real(kind=DP), intent(in) :: rprim(3, 3) + real(kind=DP), intent(in) :: pos(3, nat) + real(kind=DP), intent(in) :: masses(nat), energies(ne) + real(kind=DP), intent(in) :: smear(3*nat, nirrqpt), smear_id(3*nat, nirrqpt) + real(kind=DP), intent(in) :: T + logical, intent(in) :: gaussian, classical + complex(kind=DP), dimension(nirrqpt, 3*nat, 3*nat, ne), intent(out) :: lineshapes + + integer :: iqpt, i, ie, jqpt, tot_qpt, prev_events, nthreads, iband, jband + integer :: iband1, jband1 + real(kind=DP), dimension(3) :: qpt + real(kind=DP), dimension(3,3) :: kprim + real(kind=DP), dimension(3*nat) :: w2_q, w_q +! real(kind=DP), dimension(ne, 3*nat) :: lineshape + complex(kind=DP), allocatable, dimension(:,:,:) :: lineshape + complex(kind=DP), allocatable, dimension(:, :, :) :: self_energy +! complex(kind=DP), dimension(ne, 3*nat) :: self_energy + complex(kind=DP), dimension(3*nat,3*nat) :: pols_q, d2_q + real(kind=DP), allocatable, dimension(:,:) :: curr_grid + integer, allocatable, dimension(:) :: curr_w + logical :: is_q_gamma, w_neg_freqs, parallelize + + + lineshapes(:,:,:,:) = complex(0.0_DP, 0.0_DP) + kprim = transpose(inv(rprim)) + nthreads = omp_get_max_threads() + print*, 'Maximum number of threads available: ', nthreads + + parallelize = .True. + if(nirrqpt <= nthreads) then + parallelize = .False. + endif +! print*, 'Got parallelize' + + !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & + !$OMP PRIVATE(iqpt, w_neg_freqs, qpt, w2_q, pols_q, is_q_gamma, self_energy, & + !$OMP curr_grid, w_q, curr_w, prev_events, tot_qpt, d2_q, lineshape) & + !$OMP SHARED(nirrqpt, nfc2, nat, fc2, r2_2, masses, kprim, scatt_events, & + !$OMP nfc3, ne, fc3, r3_2, r3_3, pos, smear, T, energies, parallelize, smear_id, lineshapes, & + !$OMP irrqgrid, qgrid, weights, gaussian, classical) + do iqpt = 1, nirrqpt + allocate(lineshape(3*nat, 3*nat, ne), self_energy(ne, 3*nat, 3*nat)) +! print*, iqpt + w_neg_freqs = .False. + print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' + lineshape(:,:,:) = 0.0_DP + qpt = irrqgrid(:, iqpt) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) + !d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) + !do iband = 1, 3*nat + ! d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) + !enddo + !d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) + call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) + + if(any(w2_q < 0.0_DP)) then + print*, 'Negative eigenvalue of dynamical matrix!' + w_neg_freqs = .True. + endif +! print*, 'Interpolate frequency' + if(.not. w_neg_freqs) then + w_q = sqrt(w2_q) + self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) + allocate(curr_grid(3, scatt_events(iqpt))) + allocate(curr_w(scatt_events(iqpt))) + if(iqpt > 1) then + prev_events = sum(scatt_events(1:iqpt-1)) + else + prev_events = 0 + endif + do jqpt = 1, scatt_events(iqpt) + curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) + curr_w(jqpt) = weights(prev_events + jqpt) + enddo + !print*, 'Got grids' + call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & + nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & + energies, .not. parallelize, gaussian, classical, self_energy) + deallocate(curr_grid) + tot_qpt = sum(curr_w) + deallocate(curr_w) + self_energy = self_energy/dble(tot_qpt) + if(gaussian) then + call calculate_real_part_via_Kramers_Kronig_2d(ne, 3*nat, self_energy, energies, w_q) + !call hilbert_transform_via_FFT(ne, 3*nat, self_energy) + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in Kramers Kronig' + endif + endif + if(any(self_energy .ne. self_energy)) then + print*, 'NaN in self_energy' + endif + + call calculate_spectral_function_mode_mixing(energies, smear_id(:, iqpt), & + w_q,self_energy,is_q_gamma,lineshape,masses,nat,ne) + + lineshape = lineshape*2.0_DP + !lineshapes(iqpt, :, :, :) = lineshape + do iband = 1, 3*nat + do jband = 1, 3*nat + do iband1 = 1, 3*nat + do jband1 = 1, 3*nat + lineshapes(iqpt, jband, iband, :) = lineshapes(iqpt, jband, iband, :) + & + lineshape(jband1,iband1,:)*pols_q(jband,jband1)*conjg(pols_q(iband,iband1)) + enddo + enddo + enddo + enddo + else + lineshapes(iqpt,:,:,:) = complex(0.0_DP, 0.0_DP) + endif + deallocate(lineshape, self_energy) + + enddo + !$OMP END PARALLEL DO + + + end subroutine calculate_lineshapes_mode_mixing + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2, & fc3, r3_2, r3_3, rprim, pos, masses, smear, smear_id, T, gaussian, & classical, energies, ne, nirrqpt, nat, nfc2, nfc3, n_events, lineshapes) @@ -211,7 +352,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' lineshape(:,:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) !d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) !do iband = 1, 3*nat ! d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) @@ -275,6 +416,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev enddo enddo enddo + !do iband = 1, 3*nat - 1 ! do jband = iband + 1, 3*nat ! if(any(abs(self_energy_cart(:,jband,iband) - conjg(self_energy_cart(:,iband,jband))) > & @@ -297,7 +439,8 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev !enddo !close(1) - call calculate_spectral_function_nomode_mixing(energies,d2_q,self_energy_cart,is_q_gamma,lineshape,masses,nat,ne) + call calculate_spectral_function_cartesian(energies, smear_id(:, iqpt), & + d2_q,self_energy_cart,is_q_gamma,lineshape,masses,nat,ne) lineshapes(iqpt, :, :, :) = lineshape*2.0_DP else @@ -309,7 +452,7 @@ subroutine calculate_lineshapes_nomode_mixing(irrqgrid, qgrid, weights, scatt_ev !$OMP END PARALLEL DO - end subroutine calculate_lineshapes_nomode_mixing + end subroutine calculate_lineshapes_cartesian !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! @@ -376,7 +519,7 @@ subroutine calculate_lifetimes_selfconsistently(irrqgrid, qgrid, weights, scatt_ w_neg_freqs = .False. print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -597,7 +740,7 @@ subroutine calculate_lifetimes_perturbative(irrqgrid, qgrid, weights, scatt_even w_neg_freqs = .False. print*, 'Calculating ', iqpt, ' point in the irreducible zone out of ', nirrqpt, '!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then print*, 'Negative eigenvalue of dynamical matrix! Exit!' @@ -707,7 +850,7 @@ subroutine calculate_lifetimes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_2 !call cpu_time(curr_time) !print*, 'Since start: ', curr_time - start_time, ' seconds!' qpt = irrqgrid(:, iqpt) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, qpt, w2_q, pols_q, d2_q) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) ! print*, 'Got frequencies' if(any(w2_q < 0.0_DP)) then @@ -840,8 +983,8 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc enddo call interpol_v2(fc3, r3_2, r3_3,pos, kpt, mkpt, ifc3, nfc3, nat) ! call interpol_v3(fc3, pos, r3_2, r3_3, qpt, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -999,8 +1142,8 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -1170,8 +1313,8 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n kpt = qgrid(:, jqpt) mkpt = -1.0_DP*qpt - kpt call interpol_v2(fc3, r3_2, r3_3, pos, kpt, mkpt, ifc3, nfc3, nat) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, kpt, w2_k, pols_k, pols_k2) - call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, kpt, w2_k, pols_k, pols_k2) + call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, mkpt, w2_mk_mq, pols_mk_mq, pols_mk_mq2) call check_if_gamma(nat, kpt, kprim, w2_k, is_k_gamma) call check_if_gamma(nat, mkpt, kprim, w2_mk_mq, is_mk_mq_gamma) @@ -1554,7 +1697,7 @@ end function inv !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! - subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q, pols_q1) + subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, q, w2_q, pols_q, pols_q1) implicit none integer, parameter :: DP = selected_real_kind(14,200) @@ -1563,6 +1706,7 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q, pols_q integer, intent(in) :: nfc2, nat real(kind=DP), dimension(nfc2, 3*nat, 3*nat), intent(in) :: fc2 real(kind=DP), dimension(3, nfc2), intent(in) :: r2_2 + real(kind=DP), dimension(3, nat), intent(in) :: pos real(kind=DP), dimension(nat), intent(in) :: masses real(kind=DP), dimension(3), intent(in) :: q @@ -1570,6 +1714,7 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q, pols_q complex(kind=DP), dimension(3*nat, 3*nat), intent(out) :: pols_q, pols_q1 integer :: ir, iat, jat, INFO, LWORK, i, j + real(kind=DP), dimension(3) :: ruc complex(kind=DP), dimension(6*nat + 1) :: WORK real(kind=DP), dimension(9*nat - 2) :: RWORK real(kind=DP) :: phase @@ -1578,8 +1723,14 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, q, w2_q, pols_q, pols_q pols_q1 = complex(0.0_DP,0.0_DP) do ir = 1, nfc2 - phase = dot_product(r2_2(:,ir), q)*2.0_DP*PI - pols_q1 = pols_q1 + fc2(ir,:,:)*exp(complex(0.0_DP, phase)) + do iat = 1, nat + do jat = 1, nat + ruc = pos(:,jat) - pos(:,iat) - r2_2(:,ir) + phase = dot_product(ruc, q)*2.0_DP*PI + pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) = pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) & + + fc2(ir,3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat)*exp(complex(0.0_DP, phase)) + enddo + enddo enddo do iat = 1, nat diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index 3013d607..eeb037e4 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -120,22 +120,14 @@ subroutine compute_full_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, call Lambda_dynamic_single(ne,energies,curr_sigma,T,static_limit,q2(rho2,:),q3(rho3,:), gaussian, Lambda_23) ! DO nu = 1,n_mod - DO mu = 1,n_mod - bubble(:,mu,nu) = bubble(:,mu,nu) + & - CONJG(D3(mu,rho2,rho3))*Lambda_23(:)*D3(nu,rho2,rho3) - END DO + !DO mu = 1,n_mod + bubble(:,nu,nu) = bubble(:,nu,nu) + & + CONJG(D3(nu,rho2,rho3))*Lambda_23(:)*D3(nu,rho2,rho3) + !END DO END DO ! END DO END DO - !DO nu = 1, n_mod - 1 - !DO mu = nu + 1,n_mod - ! if(any(abs(bubble(:,mu,nu) - conjg(bubble(:,nu,mu))) > maxval(abs(bubble(:,mu,nu)))*1.0e-8)) then - ! print*, 'Bubble somehow not hermitian' - ! endif - !END DO - !END DO - ! end subroutine compute_full_dynamic_bubble_single !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! @@ -512,12 +504,61 @@ subroutine calculate_spectral_function(ener, d2_freq, selfnrg, nat, ne, spectral end subroutine calculate_spectral_function - subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectralf,mass,nat,ne) + subroutine calculate_spectral_function_mode_mixing(ener,smear,wq,Pi,notransl,spectralf,mass,nat,ne) + implicit none + INTEGER, PARAMETER :: DP = selected_real_kind(14,200) + real(kind=dp),parameter :: twopi = 6.283185307179586_dp + ! + real(kind=dp), intent(in) :: mass(nat), ener(ne), smear(3*nat) + integer, intent(in) :: ne,nat + real(kind=dp), intent(in) :: wq(3*nat) + complex(kind=dp), intent(in) :: Pi(ne,3*nat,3*nat) + logical, intent(in) :: notransl + ! + complex(kind=dp), intent(out) :: spectralf(3*nat, 3*nat, ne) + ! + integer :: nat3,n,m,ie + complex(kind=dp) :: G(3*nat,3*nat) + complex(kind=dp) :: fact + + nat3=3*nat + + spectralf=complex(0.0_DP, 0.0_DP) + ! + + DO ie = 1,ne + G=cmplx(0.0_dp,0.0_dp,kind=DP) + FORALL (m=1:nat3, n=1:nat3) + G(n,m) = -Pi(ie,n,m) + END FORALL + DO n=1,nat3 + G(n,n)=G(n,n)+(ener(ie) + complex(0.0_DP,smear(n)))**2 - wq(n)**2 + ENDDO + G = cinv(G) + IF ( notransl ) THEN + CALL eliminate_transl(G,mass,nat) + END IF + do n = 1, nat3 + do m = 1, nat3 + !spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi + !spectralf(m,n,ie)=spectralf(m,n,ie)-DIMAG(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi + spectralf(m,n,ie)=spectralf(m,n,ie)+complex(0.0_DP, 1.0_DP)*(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi + enddo + enddo + ENDDO + if(all(spectralf == complex(0.0_DP, 0.0_DP))) then + print*, 'All of the spectralf is 0!' + endif + end subroutine calculate_spectral_function_mode_mixing + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + subroutine calculate_spectral_function_cartesian(ener,smear,d2,Pi,notransl,spectralf,mass,nat,ne) implicit none INTEGER, PARAMETER :: DP = selected_real_kind(14,200) real(kind=dp),parameter :: twopi = 6.283185307179586_dp ! - real(kind=dp), intent(in) :: mass(nat), ener(ne) + real(kind=dp), intent(in) :: mass(nat), ener(ne), smear(3*nat) integer, intent(in) :: ne,nat complex(kind=dp), intent(in) :: d2(3*nat,3*nat) complex(kind=dp), intent(in) :: Pi(ne,3*nat,3*nat) @@ -549,7 +590,7 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra END FORALL G=G-d2 DO n=1,nat3 - G(n,n)=G(n,n)+(ener(ie))**2 + G(n,n)=G(n,n)+(ener(ie) + complex(0.0_DP,smear(n)))**2 ENDDO ! do n = 1, nat3 - 1 ! do m = n + 1, nat3 @@ -598,7 +639,7 @@ subroutine calculate_spectral_function_nomode_mixing(ener,d2,Pi,notransl,spectra !close(1) ! - end subroutine calculate_spectral_function_nomode_mixing + end subroutine calculate_spectral_function_cartesian ! ! ======================== accessory routines ======================================== ! diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index de76ab87..237faae0 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1604,7 +1604,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga ################################################################################################################################# - def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', no_mode_mixing = False, gauss_smearing = False): + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', mode_mixing = 'no', gauss_smearing = False): """ Calculate phonon lineshapes in full Brillouin zone. @@ -1621,8 +1621,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort self.delta_omega = energies[1] - energies[0] ls_key = format(temperature, '.1f') - if(no_mode_mixing): - print('WARNING! no_mode_mixing approach has been selected. Calculation of kappa in GK will not be possible!') + if(mode_mixing != 'no'): + print('WARNING! mode_mixing approach has been selected. Calculation of kappa in GK will not be possible!') if(method == 'python'): @@ -1650,7 +1650,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort elif(method == 'fortran'): - if(no_mode_mixing): + if(mode_mixing != 'no'): lineshapes = np.zeros((self.nkpt, self.nband, self.nband, len(energies)), dtype=complex) else: lineshapes = np.zeros((self.nkpt, self.nband, len(energies))) @@ -1684,22 +1684,31 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort if(self.cp_mode == 'classical'): classical = True - if(no_mode_mixing): - curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_nomode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ + if(mode_mixing == 'mode_mixing'): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_mode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float) + energies[0], temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + elif(mode_mixing == 'cartesian'): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_cartesian(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) - else: + elif(mode_mixing == 'no'): curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + sigmas.T, np.zeros_like(sigmas.T, dtype=float) + energies[0], temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + else: + print('Selected mode_mixing approach: ', mode_mixing) + raise RuntimeError('Do not recognize the selected mode_mixing approach!') for ikpt in range(self.nirrkpt): jkpt = self.qstar[ikpt][0] - if(not no_mode_mixing): + if(mode_mixing == 'no'): if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, self.k_points[jkpt])): for iband in range(self.nband): if(self.freqs[jkpt, iband] < np.amax(self.freqs[jkpt])*1.0e-6): @@ -1707,7 +1716,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort for iqpt in range(len(self.qstar[ikpt])): jqpt = self.qstar[ikpt][iqpt] - if(no_mode_mixing): + if(mode_mixing != 'no'): #for iband in range(self.nband): # for jband in range(self.nband): # curr_ls[ikpt, iband,jband,:] = curr_ls[ikpt, iband,jband,:]/np.sum(curr_ls[ikpt,iband,jband,:])/(energies[1]-energies[0]) # Forcing the normalization. Not sure if the best option! @@ -1725,7 +1734,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 if(write_lineshapes): filename = 'Lineshape_irrkpt_' + str(jkpt) + '_T_' + format(temperature, '.1f') - self.write_lineshape(filename, lineshapes[ikpt], jkpt, energies, no_mode_mixing) + self.write_lineshape(filename, lineshapes[jkpt], jkpt, energies, mode_mixing) print('Shape of lineshapes', lineshapes.shape) self.lineshapes[ls_key] = lineshapes @@ -1805,7 +1814,7 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False ################################################################################################################################## - def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, no_mode_mixing = False, kpoints = None, start_nkpts = 100, smear = None): + def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, mode_mixing = 'no', kpoints = None, start_nkpts = 100, smear = None): """ Calculate phonon lineshapes in full Brillouin zone. @@ -1860,7 +1869,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec maxfreq = np.amax(freqs)*2.1 energies = (np.arange(ne, dtype=float) + 1.0)/float(ne)*maxfreq - if(no_mode_mixing): + if(mode_mixing != 'no'): lineshapes = np.zeros((nkpts, self.nband, self.nband, ne), dtype = complex) else: lineshapes = np.zeros((nkpts, self.nband, ne)) @@ -1906,13 +1915,19 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec if(self.cp_mode == 'classical'): classical = True - if(no_mode_mixing): - curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_nomode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ + if(mode_mixing == 'mode_mixing'): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_mode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) - else: + elif(mode_mixing == 'cartesian'): + curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_cartesian(irrqgrid, scattering_grids, weights, scattering_events,\ + self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ + self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ + self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + elif(mode_mixing == 'no'): curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ @@ -1920,12 +1935,12 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) for ikpt in range(nkpts): - if(not no_mode_mixing): + if(mode_mixing == 'no'): if(CC.Methods.is_gamma(self.dyn.structure.unit_cell, kpoints[ikpt])): for iband in range(self.nband): if(freqs[ikpt, iband] < np.amax(freqs[ikpt])*1.0e-6): curr_ls[ikpt, iband] = 0.0 - if(no_mode_mixing): + if(mode_mixing != 'no'): lineshapes[ikpt,:,:,:] = curr_ls[ikpt,:,:,:] tot_const_diag = 0.0 tot_const_nondiag = 0.0 @@ -1967,7 +1982,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec outfile.write(' ' + format(energies[ie]*SSCHA_TO_THZ, '.12e')) diag = complex(0.0,0.0) for iband in range(self.nband): - if(no_mode_mixing): + if(mode_mixing != 'no'): for jband in range(self.nband): outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie].real/SSCHA_TO_THZ, '.12e')) outfile.write(' ' + format(lineshapes[ikpt,iband, jband, ie].imag/SSCHA_TO_THZ, '.12e')) @@ -1975,7 +1990,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec diag += lineshapes[ikpt,iband, jband, ie] else: outfile.write(' ' + format(lineshapes[ikpt,iband,ie]/SSCHA_TO_THZ, '.12e')) - if(no_mode_mixing): + if(mode_mixing != 'no'): outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie]).real/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(np.sum(lineshapes[ikpt, :, :, ie]).imag/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(diag.real/SSCHA_TO_THZ, '.12e')) @@ -2007,7 +2022,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec print('Calculated SSCHA lineshapes in: ', time.time() - start_time) ################################################################################################################################## - def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): + def write_lineshape(self, filename, curr_ls, jkpt, energies, mode_mixing): """ @@ -2017,7 +2032,7 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): curr_ls : lineshape to be written jkpt : the index of the k point for which lineshapes are to be written energies : frequencies at which lineshapes have been calculated - no_mode_mixing : Defines the shape of input curr_ls. if true curr_ls = (nband, nband, ne) + mode_mixing : Defines the shape of input curr_ls. if true curr_ls = (nband, nband, ne) """ @@ -2034,7 +2049,7 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): diag_lineshape = complex(0.0, 0.0) outfile.write(3*' ' + format(energies[ien]*SSCHA_TO_THZ, '.12e')) for iband in range(self.nband): - if(no_mode_mixing): + if(mode_mixing != 'no'): for jband in range(self.nband): outfile.write(3*' ' + format(curr_ls[iband, jband, ien].real/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(curr_ls[iband, jband, ien].imag/SSCHA_TO_THZ, '.12e')) @@ -2042,11 +2057,13 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, no_mode_mixing): diag_lineshape += curr_ls[iband, iband, ien] else: outfile.write(3*' ' + format(curr_ls[iband, ien]/SSCHA_TO_THZ, '.12e')) - if(no_mode_mixing): + if(mode_mixing != 'no'): outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien]).real/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(np.sum(curr_ls[:, :, ien]).imag/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(diag_lineshape.real/SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(diag_lineshape.imag/SSCHA_TO_THZ, '.12e')) + else: + outfile.write(3*' ' + format(np.sum(curr_ls[:, ien])/SSCHA_TO_THZ, '.12e')) outfile.write('\n') ################################################################################################################################## From 8b44f1808a08a107f13096d41ed4f8db83167d3b Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 26 Dec 2022 11:31:12 +0100 Subject: [PATCH 061/204] something else --- FModules/third_order_cond.f90 | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index eeb037e4..e0d5aa58 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -120,10 +120,10 @@ subroutine compute_full_dynamic_bubble_single(energies,sigma,T,freq,is_gamma,D3, call Lambda_dynamic_single(ne,energies,curr_sigma,T,static_limit,q2(rho2,:),q3(rho3,:), gaussian, Lambda_23) ! DO nu = 1,n_mod - !DO mu = 1,n_mod - bubble(:,nu,nu) = bubble(:,nu,nu) + & - CONJG(D3(nu,rho2,rho3))*Lambda_23(:)*D3(nu,rho2,rho3) - !END DO + DO mu = 1,n_mod + bubble(:,mu,nu) = bubble(:,mu,nu) + & + CONJG(D3(mu,rho2,rho3))*Lambda_23(:)*D3(nu,rho2,rho3) + END DO END DO ! END DO From b1958e179a878019f79dc0f81c7845ee90e5175b Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Wed, 11 Jan 2023 14:51:54 +0100 Subject: [PATCH 062/204] sa --- cellconstructor/ThermalConductivity.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 237faae0..3284b3d3 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1688,7 +1688,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_mode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - sigmas.T, np.zeros_like(sigmas.T, dtype=float) + energies[0], temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) elif(mode_mixing == 'cartesian'): curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_cartesian(irrqgrid, scattering_grids, weights, scattering_events,\ @@ -1700,7 +1700,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort curr_ls = thermal_conductivity.get_lf.calculate_lineshapes(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ - sigmas.T, np.zeros_like(sigmas.T, dtype=float) + energies[0], temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ + sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), self.nirrkpt, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) else: print('Selected mode_mixing approach: ', mode_mixing) From 81bc04047ee1d8907db5bc62f0942859bfcc1ebb Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 13 Jan 2023 10:44:08 +0100 Subject: [PATCH 063/204] small interpolation change --- FModules/get_lf.f90 | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index fdefa666..d09d576e 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -1725,7 +1725,8 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, q, w2_q, pols_q, p do ir = 1, nfc2 do iat = 1, nat do jat = 1, nat - ruc = pos(:,jat) - pos(:,iat) - r2_2(:,ir) + !ruc = pos(:,jat) - pos(:,iat) - r2_2(:,ir) + ruc = r2_2(:,ir) phase = dot_product(ruc, q)*2.0_DP*PI pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) = pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) & + fc2(ir,3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat)*exp(complex(0.0_DP, phase)) From 06d231360908a8ca9d7abb6f801fc3bfd84866cf Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 16 Jan 2023 10:07:10 +0100 Subject: [PATCH 064/204] comment for N/Omega --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 17847812..7b30c246 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3150,7 +3150,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # Input data: # omega = Frequency # epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) -# N = +# N = nº atoms # a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() # b = atom b -> Z(b) atomic number of atom b # nu = damping constant @@ -3159,7 +3159,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, # M() = Atomic masses # e() = # omega_nu = resonant frequency -# Big_omega = +# Big_omega = Vol. # Output: # epsilon = Dielectric function (SI) # """ From 0b9e013e733d65023768a8c4789db15f95ad58b5 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 26 Jan 2023 15:12:43 +0100 Subject: [PATCH 065/204] Added a new build method for linux to create the wheels for general linux architectures --- UserGuide/conf.py | 2 +- build-linux.sh | 7 +++++++ build-wheels.sh | 26 ++++++++++++++++++++++++++ cellconstructor/Phonons.py | 1 - cellconstructor/calculators.py | 8 +++++++- setup.py | 2 +- 6 files changed, 42 insertions(+), 4 deletions(-) create mode 100644 build-linux.sh create mode 100755 build-wheels.sh diff --git a/UserGuide/conf.py b/UserGuide/conf.py index 24825d24..7cb41cd9 100644 --- a/UserGuide/conf.py +++ b/UserGuide/conf.py @@ -27,7 +27,7 @@ # The short X.Y version version = u'' # The full version, including alpha/beta/rc tags -release = u'1.0' +release = u'1.2' # -- General configuration --------------------------------------------------- diff --git a/build-linux.sh b/build-linux.sh new file mode 100644 index 00000000..02c69292 --- /dev/null +++ b/build-linux.sh @@ -0,0 +1,7 @@ +#!/usr/bin/env sh + +docker run --rm \ + -v $(pwd):/io \ + -e PLAT=manylinux1_x86_64 \ + quay.io/pypa/manylinux1_x86_64 \ + /io/build-wheels.sh diff --git a/build-wheels.sh b/build-wheels.sh new file mode 100755 index 00000000..efd7c229 --- /dev/null +++ b/build-wheels.sh @@ -0,0 +1,26 @@ +#!/bin/bash +set -e -u -x + +function repair_wheel { + wheel="$1" + if ! auditwheel show "$wheel"; then + echo "Skipping non-platform wheel $wheel" + else + auditwheel repair "$wheel" --plat "$PLAT" -w /io/dist/ + fi +} + + +# Install a system package required by our library +yum install -y atlas-devel lapack-devel blas-devel + +# Compile wheels (only python >= 3.5) +for PYBIN in /opt/python/cp3*/bin; do + "${PYBIN}/pip" install -r /io/requirements.txt + "${PYBIN}/pip" wheel /io/ --no-deps -w /io/dist/ +done + +# Bundle external shared libraries into the wheels +for whl in wheelhouse/*.whl; do + repair_wheel "$whl" +done diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 5844307a..409b2078 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4470,7 +4470,6 @@ def compute_force(indices): fc_tmp = np.zeros((nat3, nat3), dtype = np.double) fc_tmp[3*i+j,:] -= forces.ravel() - #print("FORCE ({}) = ".format(3*i+j), forces) return fc_tmp #atm = s.get_ase_atoms() #atm.set_calculator(ase_calculator) diff --git a/cellconstructor/calculators.py b/cellconstructor/calculators.py index 6aba1fc7..b8a16f8d 100644 --- a/cellconstructor/calculators.py +++ b/cellconstructor/calculators.py @@ -52,10 +52,14 @@ def get_energy_forces(calculator, structure): if isinstance(calculator, ase.calculators.calculator.Calculator): atm = structure.get_ase_atoms() atm.set_calculator(calculator) + energy = atm.get_total_energy() + if isinstance(energy, np.ndarray): energy = energy[0] - return energy, atm.get_forces() + + forces = atm.get_forces() + return energy, forces elif isinstance(calculator, Calculator): calculator.calculate(structure) return calculator.results["energy"], calculator.results["forces"] @@ -226,6 +230,8 @@ def write_input(self, structure): ATOMIC_SPECIES """ for atm in typs: + if not atm in self.pseudopotentials: + raise ValueError(f"Error, the key {atm} is not a valid atom specified in the pseudopotentials: {list(self.pseudopotentials)}") scf_text += "{} {} {}\n".format(atm, self.masses[atm], self.pseudopotentials[atm]) if isinstance(self.kpts, str): diff --git a/setup.py b/setup.py index 393baeec..62176aa3 100644 --- a/setup.py +++ b/setup.py @@ -61,7 +61,7 @@ setup( name = "CellConstructor", - version = "1.2.1", + version = "1.2.2", description = "Python utilities that is interfaced with ASE for atomic crystal analysis", author = "Lorenzo Monacelli", url = "https://github.com/mesonepigreco/CellConstructor", From c96de8db4926ea148831d033c234f361dc8b18e7 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 26 Jan 2023 16:02:13 +0100 Subject: [PATCH 066/204] Removing the nonascii character --- FModules/get_equivalent_atoms.f90 | 4 ++-- build-linux.sh | 4 ++-- build-wheels.sh | 2 +- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/FModules/get_equivalent_atoms.f90 b/FModules/get_equivalent_atoms.f90 index 28befeb3..f08be903 100644 --- a/FModules/get_equivalent_atoms.f90 +++ b/FModules/get_equivalent_atoms.f90 @@ -199,7 +199,7 @@ end subroutine fix_coords_in_unit_cell subroutine matinv3(A, B) implicit none - !! Performs a direct calculation of the inverse of a 3×3 matrix. + double precision, intent(in) :: A(3,3) !! Matrix double precision, intent(out) :: B(3,3) !! Inverse matrix double precision :: detinv @@ -219,4 +219,4 @@ subroutine matinv3(A, B) B(1,3) = +detinv * (A(1,2)*A(2,3) - A(1,3)*A(2,2)) B(2,3) = -detinv * (A(1,1)*A(2,3) - A(1,3)*A(2,1)) B(3,3) = +detinv * (A(1,1)*A(2,2) - A(1,2)*A(2,1)) -end subroutine matinv3 \ No newline at end of file +end subroutine matinv3 diff --git a/build-linux.sh b/build-linux.sh index 02c69292..3dbbeb44 100644 --- a/build-linux.sh +++ b/build-linux.sh @@ -2,6 +2,6 @@ docker run --rm \ -v $(pwd):/io \ - -e PLAT=manylinux1_x86_64 \ - quay.io/pypa/manylinux1_x86_64 \ + -e PLAT=manylinux2014_x86_64 \ + quay.io/pypa/manylinux2014_x86_64 \ /io/build-wheels.sh diff --git a/build-wheels.sh b/build-wheels.sh index efd7c229..37698e34 100755 --- a/build-wheels.sh +++ b/build-wheels.sh @@ -12,7 +12,7 @@ function repair_wheel { # Install a system package required by our library -yum install -y atlas-devel lapack-devel blas-devel +yum install -y atlas-devel lapack-devel blas-devel libjpeg-devel # Compile wheels (only python >= 3.5) for PYBIN in /opt/python/cp3*/bin; do From 1ffd64050a7cff8e69795b166261088d36137960 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:27:53 +0100 Subject: [PATCH 067/204] Spectral function for testing --- cellconstructor/Spectral.py | 90 ++++++++++++++++++------------------- 1 file changed, 45 insertions(+), 45 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7b30c246..1c9343de 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,48 +3144,48 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -# def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... -# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) -# """ -# Input data: -# omega = Frequency -# epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) -# N = nº atoms -# a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() -# b = atom b -> Z(b) atomic number of atom b -# nu = damping constant -# --------- -# Z() = Born effective charge ---> Phonon.Phonon.effective_charges() -# M() = Atomic masses -# e() = -# omega_nu = resonant frequency -# Big_omega = Vol. -# Output: -# epsilon = Dielectric function (SI) -# """ -# #electric_charge = 4.803e-10 #Fr (CGS) -# electric_charge = 1.602176462e-19 #C (SI) -# epsilon = np.zeros((3,3)) -# # Prepare the tensor2 and obtain masses -# tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) -# tensor2.SetupFromPhonons(dyn) -# tensor2.Center() -# structure = tensor2.unitcell_structure -# M =structure.get_masses_array() -# #prepare the dielctric tensor of vacuum and effective charges -# Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) -# epsilon_inf() = Fonon.dielectric_tensor() -# Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) -# -# response1 = -(N/Big_omega) * electric_charge**2 -# for a in range(dyn.structure.N_atoms): -# for b in range(dyn.structure.N_atoms): -# #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) -# temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma -# response2 += temp -# response_function = response1*response2 -# -# epsilon=epsilon_inf+4*np.pi*response_function -# -# refractive_index = np.sqrt(epsilon) -# return 0 + def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... + (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) + """ + Input data: + omega = Frequency + epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) + N = nº atoms + a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() + b = atom b -> Z(b) atomic number of atom b + nu = damping constant + --------- + Z() = Born effective charge ---> Phonon.Phonon.effective_charges() + M() = Atomic masses + e() = + omega_nu = resonant frequency + Big_omega = Vol. + Output: + epsilon = Dielectric function (SI) + """ + #electric_charge = 4.803e-10 #Fr (CGS) + electric_charge = 1.602176462e-19 #C (SI) + epsilon = np.zeros((3,3)) + # Prepare the tensor2 and obtain masses + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + structure = tensor2.unitcell_structure + M =structure.get_masses_array() + #prepare the dielctric tensor of vacuum and effective charges + Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) + epsilon_inf() = Fonon.dielectric_tensor() + Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) + + response1 = -(N/Big_omega) * electric_charge**2 + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp + response_function = response1*response2 + + epsilon=epsilon_inf+4*np.pi*response_function + + refractive_index = np.sqrt(epsilon) + return 0 From b843d312f9044a01625ad27ea7a32c3f755d5668 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:35:19 +0100 Subject: [PATCH 068/204] Fix IndentationError --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1c9343de..f35f9c52 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,7 +3144,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") - def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: From b5bd97b26538261518a6b48802b9af7ee026f2f3 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:38:20 +0100 Subject: [PATCH 069/204] More IndentationError fixes --- cellconstructor/Spectral.py | 60 ++++++++++++++++++------------------- 1 file changed, 30 insertions(+), 30 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index f35f9c52..8c2ff39a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3146,26 +3146,26 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) - """ - Input data: - omega = Frequency - epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) - N = nº atoms - a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() - b = atom b -> Z(b) atomic number of atom b - nu = damping constant - --------- - Z() = Born effective charge ---> Phonon.Phonon.effective_charges() - M() = Atomic masses - e() = - omega_nu = resonant frequency - Big_omega = Vol. - Output: - epsilon = Dielectric function (SI) - """ - #electric_charge = 4.803e-10 #Fr (CGS) - electric_charge = 1.602176462e-19 #C (SI) - epsilon = np.zeros((3,3)) + """ + Input data: + omega = Frequency + epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) + N = nº atoms + a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() + b = atom b -> Z(b) atomic number of atom b + nu = damping constant + --------- + Z() = Born effective charge ---> Phonon.Phonon.effective_charges() + M() = Atomic masses + e() = + omega_nu = resonant frequency + Big_omega = Vol. + Output: + epsilon = Dielectric function (SI) + """ + #electric_charge = 4.803e-10 #Fr (CGS) + electric_charge = 1.602176462e-19 #C (SI) + epsilon = np.zeros((3,3)) # Prepare the tensor2 and obtain masses tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) @@ -3177,15 +3177,15 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleto epsilon_inf() = Fonon.dielectric_tensor() Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) - response1 = -(N/Big_omega) * electric_charge**2 - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp - response_function = response1*response2 + response1 = -(N/Big_omega) * electric_charge**2 + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp + response_function = response1*response2 - epsilon=epsilon_inf+4*np.pi*response_function + epsilon=epsilon_inf+4*np.pi*response_function - refractive_index = np.sqrt(epsilon) - return 0 + refractive_index = np.sqrt(epsilon) + return 0 From 1a99c6babbb5ac7c404e484c30ff9dd5d336e704 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:46:02 +0100 Subject: [PATCH 070/204] More fixes --- cellconstructor/Spectral.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 8c2ff39a..73b17b12 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,8 +3144,9 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu): #skeleton function for TESTING... - (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega): #skeleton function for TESTING... +# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) + """ Input data: omega = Frequency From 760a79a277155ce6bf360e91c12aedb735ad2ed1 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:51:27 +0100 Subject: [PATCH 071/204] Fix a bug --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 73b17b12..def5cda6 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3175,7 +3175,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega M =structure.get_masses_array() #prepare the dielctric tensor of vacuum and effective charges Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) - epsilon_inf() = Fonon.dielectric_tensor() + epsilon_inf = Fonon.dielectric_tensor() Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) response1 = -(N/Big_omega) * electric_charge**2 From 37497bad4e07536b3a6a54c18bb5efd1dc0411b5 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 08:55:25 +0100 Subject: [PATCH 072/204] Fix error --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index def5cda6..2f551ac1 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,7 +3144,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega): #skeleton function for TESTING... +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega, dyn): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ From d533eecbf7fdcea19ccb4b64292270cc23cc8b25 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 09:05:26 +0100 Subject: [PATCH 073/204] Forgot to define 2*pi and other. --- cellconstructor/Spectral.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 2f551ac1..7f3e24b8 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,7 +3144,8 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega, dyn): #skeleton function for TESTING... +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega, dyn + , d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ @@ -3167,6 +3168,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega #electric_charge = 4.803e-10 #Fr (CGS) electric_charge = 1.602176462e-19 #C (SI) epsilon = np.zeros((3,3)) + twopi = 2*np.pi # Prepare the tensor2 and obtain masses tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) @@ -3179,6 +3181,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) response1 = -(N/Big_omega) * electric_charge**2 + response2 = 0 for a in range(dyn.structure.N_atoms): for b in range(dyn.structure.N_atoms): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) From c9dfd2cbdf0c1cc01547f8983af8b6561d5a4a62 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 6 Feb 2023 15:28:33 +0100 Subject: [PATCH 074/204] Unit cell volume --- cellconstructor/Spectral.py | 12 +++++++++--- 1 file changed, 9 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7f3e24b8..97fa4e04 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,7 +3144,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega, dyn +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn , d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) @@ -3159,9 +3159,9 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses - e() = + e() = polarization vector omega_nu = resonant frequency - Big_omega = Vol. + Big_omega = Unit cell Volume Output: epsilon = Dielectric function (SI) """ @@ -3174,6 +3174,12 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, Big_omega tensor2.SetupFromPhonons(dyn) tensor2.Center() structure = tensor2.unitcell_structure + alat=tensor2.unitcell_structure.unit_cell + # a,b,c volume calculation + # d = np.cross(b,c) + # proj_a = (np.dot(a,d)/np.sqrt(sum(d**2))**2)*d + # Volume = np.linalg.norm(a)*np.linalg.norm(d) + Big_omega = np.abs(np.linalg.det(alat)) # The unit cell volume is the determinant of the matrix defined by the unit cell vectors M =structure.get_masses_array() #prepare the dielctric tensor of vacuum and effective charges Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) From b680efc3a2dd14de66fb68b85debd7e0b9390224 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 7 Feb 2023 09:58:31 +0100 Subject: [PATCH 075/204] Added comment --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 97fa4e04..79fb0018 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3187,7 +3187,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) response1 = -(N/Big_omega) * electric_charge**2 - response2 = 0 + response2 = 0 #init the response2 value for a in range(dyn.structure.N_atoms): for b in range(dyn.structure.N_atoms): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) From 3e5ea45f4d17971e1da05e2a3a41a4f6b9d3a95a Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Tue, 7 Feb 2023 17:08:30 +0100 Subject: [PATCH 076/204] Fixed the FORCE_CONSTANT for phonopy --- cellconstructor/Phonons.py | 96 ++++++++++++++++++++++++-------------- 1 file changed, 62 insertions(+), 34 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 5844307a..1b626280 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -45,6 +45,12 @@ except: __SPGLIB__ = False +try: + import ase, ase.io + __ASE__ = True +except: + __ASE__ = False + __EPSILON__ = 1e-5 __EPSILON_W__ = 3e-9 @@ -1248,14 +1254,16 @@ def save_phononpy(self, *args, **kwargs): warnings.warn("[DEPRECATION WARNING] save_phononpy is deprecated: use save_phonopy instead.") self.save_phonopy(*args, **kwargs) - def save_phonopy(self, path = ".", supercell_size = None): + def save_phonopy(self, path = ".", supercell_size = None, units_ev_ang2 = True, + write_poscar = True, write_unitcell = False): """ EXPORT THE DYN IN THE PHONONPY FORMAT ===================================== This tool export the dynamical matrix into the PHONONPY plain text format. - We save them in Ry/bohr^2, as the quantum espresso format. Please, remember - this when using Phononpy for the conversion factors. + If units_ev_ang2 is True (default) the dynamical matrix is written in eV/A^2 + Otherwise we use the Ry/bohr^2, as the quantum espresso format. + Please, remember this when using Phononpy for the conversion factors. It will create a file called FORCE_CONSTANTS, one called unitcell.in with the info on the structure @@ -1267,6 +1275,14 @@ def save_phonopy(self, path = ".", supercell_size = None): supercell_size : list of 3 The supercell that defines the dynamical matrix, note phononpy works in the supercell. If none, it is inferred from the q points + units_ev_ang2 : bool + If True (default) convert the units in eV / A^2 + write_poscar : bool + If True produce also the POSCAR file with the structure + for phonopy. + It requires ASE to be installed. + write_unitcell : bool + If true, produce a unitcell.in for phonopy. """ @@ -1285,8 +1301,12 @@ def save_phonopy(self, path = ".", supercell_size = None): lines.append("%d %d\n" % (nat_sc, nat_sc)) for i in range(nat_sc): for j in range(nat_sc): - lines.append("%4d\t%4d\n" % (i, j)) - mat = np.real(superdyn.dynmats[0][3*i : 3*i+ 3, 3*j: 3*j+3]) + lines.append("%4d\t%4d\n" % (i+1, j+1)) + mat = np.copy(np.real(superdyn.dynmats[0][3*i : 3*i+ 3, 3*j: 3*j+3])) + + if units_ev_ang2: + mat *= RY_TO_EV / BOHR_TO_ANGSTROM**2 + lines.append("%16.8f %16.8f %16.8f\n" % (mat[0,0], mat[0,1], mat[0,2])) lines.append("%16.8f %16.8f %16.8f\n" % (mat[1,0], mat[1,1], mat[1,2])) lines.append("%16.8f %16.8f %16.8f\n" % (mat[2,0], mat[2,1], mat[2,2])) @@ -1297,38 +1317,46 @@ def save_phonopy(self, path = ".", supercell_size = None): f.close() # Produce the unit cell - lines = [] - lines.append("&system\n") - lines.append("ibrav = 0\n") - lines.append("celldm(1) = 1.889726125836928\n") - lines.append("nat = %d\n" % self.structure.N_atoms) - - typs = self.structure.masses.keys() - lines.append("ntyp = %d\n" % len(typs)) - lines.append("&end\n") - - # Write the atomic species - lines.append("ATOMIC_SPECIES\n") - for i in typs: - m = self.structure.masses[i] - lines.append("%s %16.8f XXX\n" % (i, m / 911.444243096)) - - # Write the unit cell - lines.append("CELL_PARAMETERS alat\n") - for i in range(3): - uc_v = self.structure.unit_cell[i, :] #* 1.889726125836928 - lines.append("%16.8f %16.8f %16.8f\n" % (uc_v[0], uc_v[1], uc_v[2])) + if write_unitcell: + lines = [] + lines.append("&system\n") + lines.append("ibrav = 0\n") + lines.append("celldm(1) = 1.889726125836928\n") + lines.append("nat = %d\n" % self.structure.N_atoms) + + typs = self.structure.masses.keys() + lines.append("ntyp = %d\n" % len(typs)) + lines.append("&end\n") + + # Write the atomic species + lines.append("ATOMIC_SPECIES\n") + for i in typs: + m = self.structure.masses[i] + lines.append("%s %16.8f XXX\n" % (i, m / 911.444243096)) + + # Write the unit cell + lines.append("CELL_PARAMETERS alat\n") + for i in range(3): + uc_v = self.structure.unit_cell[i, :] #* 1.889726125836928 + lines.append("%16.8f %16.8f %16.8f\n" % (uc_v[0], uc_v[1], uc_v[2])) - lines.append("ATOMIC_POSITIONS crystal\n") - for i in range(nat): - atm = self.structure.atoms[i] - cov_vect = Methods.covariant_coordinates(self.structure.unit_cell, self.structure.coords[i, :]) - lines.append("%s %16.8f %16.8f %16.8f\n" % (atm, cov_vect[0], cov_vect[1], cov_vect[2])) + lines.append("ATOMIC_POSITIONS crystal\n") + for i in range(nat): + atm = self.structure.atoms[i] + cov_vect = Methods.covariant_coordinates(self.structure.unit_cell, self.structure.coords[i, :]) + lines.append("%s %16.8f %16.8f %16.8f\n" % (atm, cov_vect[0], cov_vect[1], cov_vect[2])) - f = open(os.path.join(path, "unitcell.in"), "w") - f.writelines(lines) - f.close() + f = open(os.path.join(path, "unitcell.in"), "w") + f.writelines(lines) + f.close() + + # Write also the POSCAR file + if write_poscar: + if __ASE__: + ase.io.write("POSCAR", self.structure.get_ase_atoms(), direct=True) + else: + raise ImportError("Error, you must have ase installed to save the POSCAR file.") def load_phonopy(self, yaml_filename = "phonopy.yaml", fc_filename = None): """ From bd7b43a6e88da204aada0c4d75566f6013095fa1 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 8 Feb 2023 17:18:11 +0100 Subject: [PATCH 077/204] Fix the output to phono3py format --- cellconstructor/ForceTensor.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index d9b9995a..5e284931 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -1406,8 +1406,8 @@ def WriteOnFile(self,fname,file_format='Phonopy'): for nat2 in range(self.nat): for nat3 in range(self.nat): f.write("{:d}\n".format(i_block)) - f.write("{:16.8e} {:16.8e} {:16.8e}\n".format(*list(self.r_vector2[:, r_block]))) - f.write("{:16.8e} {:16.8e} {:16.8e}\n".format(*list(self.r_vector3[:, r_block]))) + f.write("{:16.8f} {:16.8f} {:16.8f}\n".format(*list(self.r_vector2[:, r_block]))) + f.write("{:16.8f} {:16.8f} {:16.8f}\n".format(*list(self.r_vector3[:, r_block]))) f.write("{:>6d} {:>6d} {:>6d}\n".format(nat1+1, nat2+1, nat3+1)) i_block += 1 # @@ -1415,7 +1415,8 @@ def WriteOnFile(self,fname,file_format='Phonopy'): z = xyz % 3 y = (xyz %9)//3 x = xyz // 9 - f.write("{:>2d} {:>2d} {:>2d} {:>20.10e}\n".format(x+1,y+1,z+1, self.tensor[r_block, 3*nat1 + x, 3*nat2 + y, 3*nat3 + z])) + f.write("{:>2d} {:>2d} {:>2d} {:>20.10f}\n".format(x+1,y+1,z+1, self.tensor[r_block, 3*nat1 + x, 3*nat2 + y, 3*nat3 + z])) + f.write("\n") elif file_format.upper() == 'D3Q': From d95327fccf93802c8ac890cd2d5182a2c7fef737 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 8 Feb 2023 17:27:40 +0100 Subject: [PATCH 078/204] Fix an error in the phonopy --- cellconstructor/ForceTensor.py | 1 - 1 file changed, 1 deletion(-) diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index 5e284931..32145765 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -1416,7 +1416,6 @@ def WriteOnFile(self,fname,file_format='Phonopy'): y = (xyz %9)//3 x = xyz // 9 f.write("{:>2d} {:>2d} {:>2d} {:>20.10f}\n".format(x+1,y+1,z+1, self.tensor[r_block, 3*nat1 + x, 3*nat2 + y, 3*nat3 + z])) - f.write("\n") elif file_format.upper() == 'D3Q': From e88912ee8b8f0090c75a62a8f0dba45cae1b698d Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 9 Feb 2023 15:02:26 +0100 Subject: [PATCH 079/204] Added a blank line --- build-linux.sh | 1 + build-wheels.sh | 7 ++++++- cellconstructor/ForceTensor.py | 1 + 3 files changed, 8 insertions(+), 1 deletion(-) diff --git a/build-linux.sh b/build-linux.sh index 3dbbeb44..b1f9b800 100644 --- a/build-linux.sh +++ b/build-linux.sh @@ -1,5 +1,6 @@ #!/usr/bin/env sh + docker run --rm \ -v $(pwd):/io \ -e PLAT=manylinux2014_x86_64 \ diff --git a/build-wheels.sh b/build-wheels.sh index 37698e34..b2d09155 100755 --- a/build-wheels.sh +++ b/build-wheels.sh @@ -5,6 +5,8 @@ function repair_wheel { wheel="$1" if ! auditwheel show "$wheel"; then echo "Skipping non-platform wheel $wheel" + elif echo "$wheel" | grep -q manylinux; then + echo "Skipping wheel $wheel" else auditwheel repair "$wheel" --plat "$PLAT" -w /io/dist/ fi @@ -14,13 +16,16 @@ function repair_wheel { # Install a system package required by our library yum install -y atlas-devel lapack-devel blas-devel libjpeg-devel +mkdir -p /io/dist/ + # Compile wheels (only python >= 3.5) for PYBIN in /opt/python/cp3*/bin; do "${PYBIN}/pip" install -r /io/requirements.txt + cd /io; "${PYBIN}/python" setup.py build "${PYBIN}/pip" wheel /io/ --no-deps -w /io/dist/ done # Bundle external shared libraries into the wheels -for whl in wheelhouse/*.whl; do +for whl in /io/dist/*.whl; do repair_wheel "$whl" done diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index d9b9995a..80128cdf 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -1405,6 +1405,7 @@ def WriteOnFile(self,fname,file_format='Phonopy'): for nat1 in range(self.nat): for nat2 in range(self.nat): for nat3 in range(self.nat): + f.write("\n") f.write("{:d}\n".format(i_block)) f.write("{:16.8e} {:16.8e} {:16.8e}\n".format(*list(self.r_vector2[:, r_block]))) f.write("{:16.8e} {:16.8e} {:16.8e}\n".format(*list(self.r_vector3[:, r_block]))) From 166dbaf20867578f9646e13e3e083504938f4e77 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 12:32:04 +0100 Subject: [PATCH 080/204] Now it seems to work properly with structures! --- cellconstructor/ForceTensor.py | 13 +- cellconstructor/Methods.py | 54 ++++++++ cellconstructor/Phonons.py | 238 ++++++++++++++++++++++++++++++++- 3 files changed, 302 insertions(+), 3 deletions(-) diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index bdcf47f8..4c021fcc 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -1144,7 +1144,7 @@ def __init__(self, unitcell_structure, supercell_structure, supercell_size): self.supercell_size = supercell_size - # Cartesian lattice vectors + # Cartesian lattice vectors (in Angstrom) self.r_vector2 = np.zeros((3, n_R), dtype = np.double, order = "F") self.r_vector3 = np.zeros((3, n_R), dtype = np.double, order = "F") @@ -1376,7 +1376,16 @@ def WriteOnFile(self,fname,file_format='Phonopy'): Save the tensor on a file. - The file format is the same as phono3py or D3Q + The file format is the same as phono3py or D3Q. + The unit of measures are those in which the tensor is stored. + If readed from the result of get_free_energy_hessian, they are in Ry/Bohr^3. + + To convert the units to eV/A^3 (used in phono3py, for example), you need to change them as: + >>> my_tensor3.tensor *= CC.Units.RY_TO_EV / CC.Units.BOHR_TO_ANGSTROM**3 + >>> my_tensor3.WriteOnFile("FORCE_CONSTANTS_3RD", file_format="phonopy") + + However, remember to change back in Ry/Bohr^3 if you want to further process this tensor within Cellconstructor + (For example to compute ) Parameters ---------- diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index 56c90824..944437c5 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -14,6 +14,7 @@ import numpy as np import sys, os import symph +import scipy, scipy.optimize import warnings @@ -1818,3 +1819,56 @@ def get_bandpath(unit_cell, path_string, special_points, n_points = 1000): q_path[i-1, :] = path_points[index, :] + counter * dq * q_versor return q_path, (xaxis, xticks, xlabels) + + + +# A function to check whether a vector is part of a space vector +# Identified by a span of non orthogonal vectors +def get_generic_covariant_coefficients(v, space, thr = 0.05): + """ + Check whether a vector is part of a space spanned by a set of vectors. + Even if the space is a contains less element than the total dimension + + Parameters + ---------- + v : ndarray(size = (d,)) + The vector to check + space : ndarray(size = (n_vectors, d)) + The space spanned by the vectors + thr : float + The threshold to consider a vector as part of the space + + Results + ------- + Return the coefficients of the space that minimize the distance + between the vector and the space spanned by the vectors. + Returns None if the solution is not found. + """ + if len(space) == 0: + return None + + space = np.array(space, dtype = np.double) + + # Solve the minimization problem + def function_to_minimize(x): + res = v - x.dot(space) + return res.dot(res) + + def gradient(x): + return -2*(v - x.dot(space)).dot(space.T) + # Solve the minimization problem + res = scipy.optimize.minimize(function_to_minimize, + np.zeros(space.shape[0]), + jac = gradient, + method = 'BFGS', + options = {'disp' : False}) + + # Check if the solution is correct + if res.success: + if np.linalg.norm(res.x.dot(space) - v) > thr: + return None + return res.x + else: + print("NO SUCCESS") + raise ValueError("Error, the minimization problem was not solved correctly") + return None \ No newline at end of file diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index dc8ccc30..552f9517 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4427,7 +4427,6 @@ def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0. ================================= Use finite displacements to compute the force constant matrix. - (Works only at Gamma) Parameters ---------- @@ -4519,6 +4518,243 @@ def compute_force(indices): #if Settings.am_i_the_master(): # np.savetxt("FC_after_subtraction.dat", fc) + if progress > 0: + print() + print("Done.") + + #np.savetxt("GoodFC.dat", fc, fmt="%10.6f") + + # Impose hermitianity + fc = .5 * (fc + fc.T) / epsilon + + + + # Convert to the correct units + final_dyn.dynmats[0] = fc / RY_TO_EV * BOHR_TO_ANGSTROM**2 + + + # Now we have the dynamical matrix in the supercell, get the dynamical matrix in the correct unit cell + if np.prod(supercell) > 1: + correct_dyn = Phonons(structure, nqirr = np.prod(supercell)) + q_tot = symmetries.GetQGrid(structure.unit_cell, supercell) + dynq = GetDynQFromFCSupercell(final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) + for iq, q in enumerate(q_tot): + correct_dyn.dynmats[iq] = dynq[iq, :,:] + correct_dyn.q_tot[iq] = q + + correct_dyn.AdjustQStar() + final_dyn = correct_dyn + + return final_dyn + + + +def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon = 0.05, + supercell = (1,1,1), progress = -1, progress_bar = False, + debug = False): + """ + COMPUTE THE FORCE CONSTANT MATRIX EXPLOITING SYMMETRIES + ======================================================= + + Use finite displacements to compute the force constant matrix. + This subroutine exploits the symmetries of the structure to + reduce the number of calculations. + + The algorithm is the following: + 1. Generate the supercell + 2. Generate each possible atomic displacement + 3. Check whether the displacement can be obtained as a linear combination + of the displacements already computed (including their symmetry equivalents) + 4. If not, add it to the list of independent displacements + 5. Compute the force on each independent displaced structure + 6. Compute the symmetry equivalent force on each displacement. + 7. Define the matrix of change basis, between all possible Cartesian displacements + and the independent ones + their symmetry equivalents + 8. Compute the force constant matrix as the matrix product of the inverse change of basis + and the matrix of forces. + + Parameters + ---------- + structure : CC.Structure.Structure + The structure on the parameters + ase_calculator : ase.calculators.calculator + The ase calculator to compute energy and forces + epsilon : double + The finite displacement + progress : int + If positive, prints the status each tot structures + progress_bar : bool + If True, overwrite the progress line each structure + debug : bool + If True, prints debugging information + + Results + ------- + phonons : CC.Phonons.Phonons() + The dynamical matrix + """ + #raise NotImplementedError("This subroutine is not working yet") + + super_structure = structure.generate_supercell(supercell) + final_dyn = Phonons(super_structure) + + nat3 = 3 * super_structure.N_atoms + fc = np.zeros( (nat3, nat3), dtype = np.double) + + # Enable the parallel calculation + ase_calculator.directory = "calc_{}".format(Settings.get_rank()) + ase_calculator.set_label("label_{}".format(Settings.get_rank())) + + + #atm = structure.get_ase_atoms() + #atm.set_calculator(ase_calculator) + fc[:,:] = np.zeros((nat3, nat3), np.double) + if progress > 0 or debug: + print() + print("Computing phonons with finite differences.") + + #print("DEBUG:", debug) + + list_of_calculations = [] + + # Create a list of displacements including the symmetries + displacements = [] + + # Use spglib to get all the symmetry operations + symm = spglib.get_symmetry(super_structure.get_ase_atoms()) + symm = symmetries.GetSymmetriesFromSPGLIB(symm) + n_syms = len(symm) + + # Get irt from the symmetries (atomic corruispondance after the application of symmetry) + irts = [] + for i, s in enumerate(symm): + irt = symmetries.GetIRT(super_structure, s) + irts.append(irt) + + # Build the symmetry inequivalent displacements + # This is the basis that we will use to compute the force constant matrix + for i in range(super_structure.N_atoms): + for j in range(3): + # Generate the displacement + disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) + disp[i, j] += 1 + + #if debug: + # print("Simulating displacement", i, j) + + # Check if the displacement can be decomposed in those already computed + coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) + #if debug: + # print("The decomposition is:", coefficients) + if coefficients is None: + # The displacement needs to be computed + list_of_calculations.append((i,j)) + + # Generate the symmetry equivalent displacements + disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + + # Check wether to add or not the newly generated displacements to the space + for i_sym in range(n_syms): + v = disp_sym[i_sym, :, :] + #if debug: + # print("The symmetry {} gives a vector v = {}".format(i_sym, v)) + coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), displacements) + #if debug: + # print("Is new?", coeffs is None) + if coeffs is None: + displacements.append(v.ravel()) + assert len(displacements) <= nat3, "The number of displacements is not correct. Something went wrong." + + print("Number of symmetry inequivalent displacements:", len(list_of_calculations)) + + assert len(displacements) == nat3, "The number of displacements is not correct. Something went wrong." + + def compute_force(indices): + i, j = indices + #Settings.all_print("Computing indices:", i, j) + + if progress > 0: + if (3*i + j) % progress == 0: + if progress_bar and Settings.am_i_the_master(): + sys.stdout.write("\rProgress {:4.1f} % ... ".format(100 * (3*i + j + 1) / nat3)) + sys.stdout.flush() + else: + Settings.all_print("Finite displacement of structure {} / {}".format(3*i + j + 1, nat3)) + + + + s = super_structure.copy() + + + s.coords[i, j] += epsilon + + + ase_calculator.set_label("disp_{}".format(3*i + j)) + ase_calculator.directory = "disp_{}".format(3*i + j) + energy, forces = calculators.get_energy_forces(ase_calculator, s) + fc_tmp = np.zeros((nat3, nat3), dtype = np.double) + fc_tmp[3*i+j,:] -= forces.ravel() + + return fc_tmp + #atm = s.get_ase_atoms() + #atm.set_calculator(ase_calculator) + fc[3*i + j, :] -= forces.ravel() + + fc = Settings.GoParallel(compute_force, list_of_calculations, reduce_op='+') + + #if Settings.am_i_the_master(): + # np.savetxt("FC_before_subtraction.dat", fc) + + energy = None + forces = None + if Settings.am_i_the_master(): + energy, forces = calculators.get_energy_forces(ase_calculator, super_structure) + fc[:,:] += np.tile(forces.ravel(), (nat3, 1)) + Settings.barrier() + fc = Settings.broadcast(fc) + + # Now we can generate all the symmetry equivalent forces + disp_basis = [] + + # Define the force constant matrix in the basis of the auxiliary vectors + fc_aux_basis = np.zeros((nat3, nat3), dtype = np.double) + counter_index = -1 + + for i in range(super_structure.N_atoms): + for j in range(3): + disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) + disp[i, j] += 1 + if (i, j) in list_of_calculations: + # Generate the basis + force = fc[3*i + j, :].reshape((super_structure.N_atoms, 3)) + + # Generate the symmetry equivalent displacements + disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + force_sym = symmetries.ApplySymmetriesToVector(symm, force, super_structure.unit_cell, irts) + + # Check wether to add or not the newly generated displacements to the space + for i_sym in range(n_syms): + v = disp_sym[i_sym, :, :] + coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), disp_basis) + if coeffs is None: + disp_basis.append(v.ravel()) + counter_index += 1 + fc_aux_basis[counter_index, :] = force_sym[i_sym, :, :].ravel() + + #np.savetxt("OriginalFC.dat", fc, fmt="%10.6f") + #np.savetxt("FC_aux_basis.dat", fc_aux_basis, fmt="%10.6f") + + # Transform back the force constant in the real space + metric_tensor = np.array(disp_basis) + inv_metric_tensor = np.linalg.inv(metric_tensor) + fc = inv_metric_tensor.dot(fc_aux_basis)#.dot(inv_metric_tensor.T) + #np.savetxt("NewFC.dat", fc, fmt="%10.6f") + #np.savetxt("MetricTensor.dat", metric_tensor, fmt="%10.6f") + #np.savetxt("InvMetricTensor.dat", inv_metric_tensor, fmt="%10.6f") + + #if Settings.am_i_the_master(): + # np.savetxt("FC_after_subtraction.dat", fc) + if progress > 0: print() print("Done.") From 68f86976c1afebd96553e23319a077aeede52120 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 12:34:20 +0100 Subject: [PATCH 081/204] Added the possibility to computing phonons exploiting symmetries. Now it should allow you to reduce the number of total calculation requested for the phonons --- cellconstructor/Phonons.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 552f9517..27dd59f8 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4421,7 +4421,9 @@ def get_dyn_from_ase_phonons(ase_ph, adjust_qstar = True): -def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0.05, supercell = (1,1,1), progress = -1, progress_bar = False): +def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0.05, + supercell = (1,1,1), progress = -1, progress_bar = False, + use_symmetries = True): """ COMPUTE THE FORCE CONSTANT MATRIX ================================= @@ -4440,13 +4442,18 @@ def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0. If positive, prints the status each tot structures progress_bar : bool If True, overwrite the progress line each structure + use_symmetries : bool + If True, use the symmetries to reduce the number of calculations. + More details in the method 'compute_phonons_finite_displacements_sym' Results ------- phonons : CC.Phonons.Phonons() The dynamical matrix """ - + if use_symmetries: + return compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon, + supercell, progress, progress_bar) super_structure = structure.generate_supercell(supercell) final_dyn = Phonons(super_structure) From 39d868763c66d67890d8239c1553964e45c774c3 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 12:35:53 +0100 Subject: [PATCH 082/204] Added a exeption if spglib cannot be imported --- cellconstructor/Phonons.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 27dd59f8..a4d57227 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4444,7 +4444,8 @@ def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0. If True, overwrite the progress line each structure use_symmetries : bool If True, use the symmetries to reduce the number of calculations. - More details in the method 'compute_phonons_finite_displacements_sym' + More details in the method 'compute_phonons_finite_displacements_sym'. + It requires the SPGLIB library. Results ------- @@ -4452,6 +4453,8 @@ def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0. The dynamical matrix """ if use_symmetries: + if not __SPGLIB__: + raise ImportError("SPGLIB is not installed. Cannot use symmetries. Rerun this subroutine with use_symmetries = False") return compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon, supercell, progress, progress_bar) From f6ffdb729d72b4e5c0c3c99280afb830ff9b8ff5 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 16:17:59 +0100 Subject: [PATCH 083/204] Fixed the reading of espresso file --- cellconstructor/Methods.py | 96 ++++++++++++++++++----------------- cellconstructor/Phonons.py | 6 ++- cellconstructor/Structure.py | 12 +++++ cellconstructor/symmetries.py | 3 ++ 4 files changed, 68 insertions(+), 49 deletions(-) diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index 944437c5..0f7a52dd 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -1018,56 +1018,58 @@ def read_namelist(line_list): inside_namespace = False namespace.clear() continue - - # First of all split for quotes - value = None - new_list_trial = line.split('"') - if len(new_list_trial) == 3: - value = '"' + new_list_trial[1] + '"' - else: - new_list_trial = line.split("'") + + if inside_namespace: + + # First of all split for quotes + value = None + new_list_trial = line.split('"') if len(new_list_trial) == 3: value = '"' + new_list_trial[1] + '"' - - # Get the name of the variable - new_list = line.split("=") - - if len(new_list) != 2 and value is None: - raise IOError("Error, I do not understand the line %s" % line) - elif len(new_list) < 2: - raise IOError("Error, I do not understand the line %s" % line) + else: + new_list_trial = line.split("'") + if len(new_list_trial) == 3: + value = '"' + new_list_trial[1] + '"' - variable = new_list[0].strip().lower() - if value is None: - value = new_list[1].strip() - - # Remove ending comma and otehr tailoring space - if value[-1] == ",": - value = value[:-1].strip() - - - # Convert fortran bool - if value.lower() == ".true.": - value = True - elif value.lower() == ".false.": - value = False - elif '"' == value[0]: # Get a string content - # If it is a string cancel the " or ' or , - value = value.replace("\"", "") - elif "'" == value[0]: - value = value.replace("'", "") - elif value.count(" ") >= 1: - value = [float(item) for item in value.split()] - else: - # Check if it is a number - try: - value = float(value.lower().replace("d", "e")) - except: - pass - if inside_namespace: - namespace[variable] = value - else: - total_dict[variable] = value + # Get the name of the variable + new_list = line.split("=") + + if len(new_list) != 2 and value is None: + raise IOError("Error, I do not understand the line %s" % line) + elif len(new_list) < 2: + raise IOError("Error, I do not understand the line %s" % line) + + variable = new_list[0].strip().lower() + if value is None: + value = new_list[1].strip() + + # Remove ending comma and otehr tailoring space + if value[-1] == ",": + value = value[:-1].strip() + + + # Convert fortran bool + if value.lower() == ".true.": + value = True + elif value.lower() == ".false.": + value = False + elif '"' == value[0]: # Get a string content + # If it is a string cancel the " or ' or , + value = value.replace("\"", "") + elif "'" == value[0]: + value = value.replace("'", "") + elif value.count(" ") >= 1: + value = [float(item) for item in value.split()] + else: + # Check if it is a number + try: + value = float(value.lower().replace("d", "e")) + except: + pass + if inside_namespace: + namespace[variable] = value + else: + total_dict[variable] = value # The file has been analyzed if inside_namespace: diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index a4d57227..5c5e42f4 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4636,6 +4636,8 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon n_syms = len(symm) # Get irt from the symmetries (atomic corruispondance after the application of symmetry) + if debug: + print("Getting symmetry equivalent atoms") irts = [] for i, s in enumerate(symm): irt = symmetries.GetIRT(super_structure, s) @@ -4649,8 +4651,8 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) disp[i, j] += 1 - #if debug: - # print("Simulating displacement", i, j) + if debug: + print("Simulating displacement", i, j) # Check if the displacement can be decomposed in those already computed coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) diff --git a/cellconstructor/Structure.py b/cellconstructor/Structure.py index ac4313c5..09be15ef 100644 --- a/cellconstructor/Structure.py +++ b/cellconstructor/Structure.py @@ -343,6 +343,18 @@ def read_scf(self, filename, alat=1, read_string = False, read_espresso = False) read_atoms = True if read_espresso: read_atoms = False + + # Get the alat from the input file + espresso_dict = Methods.read_namelist(lines) + if "system" in espresso_dict: + if "alat" in espresso_dict["system"]: + alat = espresso_dict["system"]["alat"]*BOHR_TO_ANGSTROM + elif "celldm(1)" in espresso_dict["system"]: + alat = espresso_dict["system"]["celldm(1)"]*BOHR_TO_ANGSTROM + + if "ibrav" in espresso_dict["system"]: + assert espresso_dict["system"]["ibrav"] == 0, "ibrav != 0 not supported yet" + cell_present = False read_crystal = False diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 920352bf..3242e92d 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -1952,6 +1952,9 @@ def GetQGrid(unit_cell, supercell_size, enforce_gamma_first = True): This method gives back a list of q points given the reciprocal lattice vectors and the supercell size. + + The q points are returned in 2pi / a units. + Where a is the unit of measure of the unit_cell (usually Angstrom). Parameters ---------- From d509c6054f9fd639df91c1a54111ffd862982ba0 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 16:46:44 +0100 Subject: [PATCH 084/204] Added a new test for the harmonic finite displacements using symmetries --- .../test_au_phonons.py | 63 +++++++++++++++++++ 1 file changed, 63 insertions(+) create mode 100644 tests/TestFiniteDisplacementPhonons/test_au_phonons.py diff --git a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py new file mode 100644 index 00000000..ae86b323 --- /dev/null +++ b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py @@ -0,0 +1,63 @@ +#!/usr/bin/env python3 + +import cellconstructor as CC +import cellconstructor.Phonons +import cellconstructor.Structure + +import ase, ase.build +import ase.calculators.emt + +import numpy as np +import pytest + + +@pytest.mark.parametrize("supercell", [(2,2,2), (3,3,3)]) +def test_phonons_finite_displacements(supercell=(3,3,3), debug=False): + """Test the phonons using finite displacements""" + + # Build a MgO structure using ASE + atoms = ase.build.bulk('Cu', 'fcc', a=3.6) + + # Convert to cellconstructor + struct = CC.Structure.Structure() + struct.generate_from_ase_atoms(atoms) + + my_struct = struct.generate_supercell((2,2,2)) + my_struct.unit_cell[0, :] = struct.unit_cell[1, :] + struct.unit_cell[2, :] + my_struct.unit_cell[1, :] = struct.unit_cell[0, :] + struct.unit_cell[2, :] + my_struct.unit_cell[2, :] = struct.unit_cell[0, :] + struct.unit_cell[1, :] + my_struct.fix_coords_in_unit_cell(delete_copies=True) + + struct = my_struct + + # Generate the EMT calculator for ASE + calc = ase.calculators.emt.EMT() + + # Get the dynamical matrix using finite displacements + dyn = CC.Phonons.compute_phonons_finite_displacements(struct, calc, + supercell=supercell) + + # Compute the dynamical matrix using the symmetrized + dyn2 = CC.Phonons.compute_phonons_finite_displacements_sym(struct, calc, + supercell=supercell, + debug=True) + + w_good, pol_good = dyn.DiagonalizeSupercell() + w_bad, pol_bad = dyn2.DiagonalizeSupercell() + + dyn.Symmetrize(use_spglib = True) + dyn2.Symmetrize(use_spglib = True) + + if debug: + print("\n".join(["{:3}) {:10.5f} {:10.5f} cm-1".format(i, + w_good[i] * CC.Units.RY_TO_CM, + w_bad[i] * CC.Units.RY_TO_CM) + for i in range(len(w_good))])) + + # Check that the two are equal + for iq, dyn in enumerate(dyn.dynmats): + assert np.allclose(dyn, dyn2.dynmats[iq], atol=1e-3) + + +if __name__ == "__main__": + test_phonons_finite_displacements() From a1397febc6cba46952d2d24332a8ccd31429a97f Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Fri, 10 Feb 2023 16:50:20 +0100 Subject: [PATCH 085/204] Fixed a bug in the testsuite --- tests/TestFiniteDisplacementPhonons/test_au_phonons.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py index ae86b323..b5e4a394 100644 --- a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py +++ b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py @@ -12,7 +12,7 @@ @pytest.mark.parametrize("supercell", [(2,2,2), (3,3,3)]) -def test_phonons_finite_displacements(supercell=(3,3,3), debug=False): +def test_phonons_finite_displacements(supercell, debug=False): """Test the phonons using finite displacements""" # Build a MgO structure using ASE @@ -60,4 +60,4 @@ def test_phonons_finite_displacements(supercell=(3,3,3), debug=False): if __name__ == "__main__": - test_phonons_finite_displacements() + test_phonons_finite_displacements((2,2,2)) From dd8baee2baad3bdaef708126c7587c4df6e231fc Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sat, 11 Feb 2023 13:17:04 +0100 Subject: [PATCH 086/204] Speedup or the GetIRT of a factor of 2 --- FModules/get_equivalent_atoms.f90 | 39 ++++++++++++-- cellconstructor/Methods.py | 13 ++++- cellconstructor/Phonons.py | 54 +++++++++++++++---- cellconstructor/Timer.py | 10 +--- cellconstructor/symmetries.py | 2 +- .../test_au_phonons.py | 11 +++- 6 files changed, 100 insertions(+), 29 deletions(-) diff --git a/FModules/get_equivalent_atoms.f90 b/FModules/get_equivalent_atoms.f90 index f08be903..c90e04cb 100644 --- a/FModules/get_equivalent_atoms.f90 +++ b/FModules/get_equivalent_atoms.f90 @@ -13,7 +13,11 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at do i = 1, nat min_dist = 1000000.d0 - do j = 1, nat + do j_aux = i, nat + i -1 + ! Warp the loop over j to start with i + ! Which is the most probable value (and the most efficient loop) + j = mod(j_aux, nat + 1) + ! Exclude different type of atoms if ( ityp1(i) .ne. ityp2(j) ) continue call get_closest_vector(unit_cell, coords1(i, :) - coords2(j, :), dist) @@ -23,6 +27,9 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at min_dist = tmp_dist eq_atoms(i) = j - 1 ! - 1 is for Fortan to python correspondance end if + if (tmp_dist .lt. 1.d-6) then + exit + end if enddo enddo @@ -36,16 +43,34 @@ subroutine get_closest_vector(unit_cell, v_dist, new_v_dist) double precision, dimension(3), intent(in) :: v_dist double precision, dimension(3), intent(out) :: new_v_dist - integer :: nx, ny, nz + integer :: nx, ny, nz, mynx, myny, mynz integer, parameter :: far = 2 double precision, dimension(3) :: aux_vect double precision :: min_dist, dist min_dist = sum(v_dist(:) ** 2) new_v_dist(:) = v_dist(:) - do nx = -far, far - do ny = -far, far - do nz = -far, far + do mynx = -far, far + ! Reorder the loop to start with 0 + ! which is the most probable value (exit early if found) + if (mynx .le. 0) then + nx = mynx + far + else + nx = -mynx + endif + + do myny = -far, far + if (myny .le. 0) then + ny = myny + far + else + ny = -myny + endif + do mynz = -far, far + if (mynz .le. 0) then + nz = mynz + far + else + nz = -mynz + endif ! Define the new vector aux_vect(:) = v_dist(:) aux_vect(:) = aux_vect(:) + nx * unit_cell(1, :) @@ -57,6 +82,10 @@ subroutine get_closest_vector(unit_cell, v_dist, new_v_dist) min_dist = dist new_v_dist(:) = aux_vect(:) end if + + if (dist .lt. 1.d-6) then + return + end if enddo enddo enddo diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index 0f7a52dd..b2bf6150 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -1850,6 +1850,14 @@ def get_generic_covariant_coefficients(v, space, thr = 0.05): return None space = np.array(space, dtype = np.double) + x_start = space.dot(v) + + if np.linalg.norm(v - x_start.dot(space)) < thr: + return x_start + + if space.shape[0] == space.shape[1]: + x = np.linalg.solve(space, v) + return x # Solve the minimization problem def function_to_minimize(x): @@ -1858,11 +1866,12 @@ def function_to_minimize(x): def gradient(x): return -2*(v - x.dot(space)).dot(space.T) + # Solve the minimization problem res = scipy.optimize.minimize(function_to_minimize, - np.zeros(space.shape[0]), + x_start, jac = gradient, - method = 'BFGS', + method = "BFGS", options = {'disp' : False}) # Check if the solution is correct diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 5c5e42f4..53422add 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4559,9 +4559,12 @@ def compute_force(indices): -def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon = 0.05, - supercell = (1,1,1), progress = -1, progress_bar = False, - debug = False): +def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon=0.05, + supercell=(1,1,1), + progress=-1, + progress_bar=False, + debug=False, + timer=None): """ COMPUTE THE FORCE CONSTANT MATRIX EXPLOITING SYMMETRIES ======================================================= @@ -4583,6 +4586,10 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon 8. Compute the force constant matrix as the matrix product of the inverse change of basis and the matrix of forces. + TODO: This algorithm neglects the ASR, therefore, sometimes, there are 3 more independent + displacements whose computation could be avoided. + + Parameters ---------- structure : CC.Structure.Structure @@ -4640,7 +4647,10 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon print("Getting symmetry equivalent atoms") irts = [] for i, s in enumerate(symm): - irt = symmetries.GetIRT(super_structure, s) + if timer is not None: + irt = timer.execute_timed_function(symmetries.GetIRT, super_structure, s, timer=timer) + else: + irt = symmetries.GetIRT(super_structure, s, timer=timer) irts.append(irt) # Build the symmetry inequivalent displacements @@ -4655,7 +4665,11 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon print("Simulating displacement", i, j) # Check if the displacement can be decomposed in those already computed - coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) + if timer is not None: + coefficients = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, disp.ravel(), displacements) + else: + coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) + #if debug: # print("The decomposition is:", coefficients) if coefficients is None: @@ -4663,14 +4677,21 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon list_of_calculations.append((i,j)) # Generate the symmetry equivalent displacements - disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + if timer is not None: + disp_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector, symm, disp, super_structure.unit_cell, irts) + else: + disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + # Check wether to add or not the newly generated displacements to the space for i_sym in range(n_syms): v = disp_sym[i_sym, :, :] #if debug: # print("The symmetry {} gives a vector v = {}".format(i_sym, v)) - coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), displacements) + if timer is not None: + coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), displacements) + else: + coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), displacements) #if debug: # print("Is new?", coeffs is None) if coeffs is None: @@ -4712,7 +4733,10 @@ def compute_force(indices): #atm.set_calculator(ase_calculator) fc[3*i + j, :] -= forces.ravel() - fc = Settings.GoParallel(compute_force, list_of_calculations, reduce_op='+') + if timer is not None: + fc = timer.execute_timed_function(Settings.GoParallel, compute_force, list_of_calculations, reduce_op='+') + else: + fc = Settings.GoParallel(compute_force, list_of_calculations, reduce_op='+') #if Settings.am_i_the_master(): # np.savetxt("FC_before_subtraction.dat", fc) @@ -4741,13 +4765,21 @@ def compute_force(indices): force = fc[3*i + j, :].reshape((super_structure.N_atoms, 3)) # Generate the symmetry equivalent displacements - disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) - force_sym = symmetries.ApplySymmetriesToVector(symm, force, super_structure.unit_cell, irts) + if timer is not None: + disp_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, disp, super_structure.unit_cell, irts) + force_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, force, super_structure.unit_cell, irts) + else: + disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + force_sym = symmetries.ApplySymmetriesToVector(symm, force, super_structure.unit_cell, irts) # Check wether to add or not the newly generated displacements to the space for i_sym in range(n_syms): v = disp_sym[i_sym, :, :] - coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), disp_basis) + if timer is not None: + coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), disp_basis) + else: + coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), disp_basis) + if coeffs is None: disp_basis.append(v.ravel()) counter_index += 1 diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index ceeb9e06..fd0ab1c3 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -62,13 +62,7 @@ def print_report(self): """ Print the report on timing for each function. """ - - print("") - print("") - print(" /----------------\ ") - print(" | TIMER REPORT | ") - print(" \----------------/ ") - print() + print("\n\n" + "="*24 + "\n" + " "*8 + "TIMER REPORT" + " "*8 + "\n" + "="*24 + "\n") for name in self.timed_subroutines: tt = self.timed_subroutines[name]["time"] @@ -84,7 +78,7 @@ def print_report(self): print() print(" END OF TIMER REPORT ") - print("---------------------") + print("=====================") print() diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 3242e92d..09ca71c8 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -88,7 +88,7 @@ def __init__(self, structure, threshold = 1e-5): self.QE_ft = np.zeros( (3, 48), dtype = np.float64, order = "F") - self.QE_minus_q = np.bool( False ) + self.QE_minus_q = False self.QE_irotmq = np.intc(0) self.QE_nsymq = np.intc( 0 ) self.QE_nsym = np.intc(0) diff --git a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py index b5e4a394..9c67f0a1 100644 --- a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py +++ b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py @@ -14,6 +14,9 @@ @pytest.mark.parametrize("supercell", [(2,2,2), (3,3,3)]) def test_phonons_finite_displacements(supercell, debug=False): """Test the phonons using finite displacements""" + timer=None + if debug: + timer = CC.Timer.Timer(active=True) # Build a MgO structure using ASE atoms = ase.build.bulk('Cu', 'fcc', a=3.6) @@ -40,7 +43,8 @@ def test_phonons_finite_displacements(supercell, debug=False): # Compute the dynamical matrix using the symmetrized dyn2 = CC.Phonons.compute_phonons_finite_displacements_sym(struct, calc, supercell=supercell, - debug=True) + debug=True, + timer=timer) w_good, pol_good = dyn.DiagonalizeSupercell() w_bad, pol_bad = dyn2.DiagonalizeSupercell() @@ -54,10 +58,13 @@ def test_phonons_finite_displacements(supercell, debug=False): w_bad[i] * CC.Units.RY_TO_CM) for i in range(len(w_good))])) + if timer is not None: + timer.print_report() + # Check that the two are equal for iq, dyn in enumerate(dyn.dynmats): assert np.allclose(dyn, dyn2.dynmats[iq], atol=1e-3) if __name__ == "__main__": - test_phonons_finite_displacements((2,2,2)) + test_phonons_finite_displacements((6,6,6), debug=True) From 5d2c37c77602d590c2145cf046c719b68ebc10a8 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sat, 11 Feb 2023 22:17:06 +0100 Subject: [PATCH 087/204] Now get equivalent atom is much faster, however, it does not work. An example of test that is failing is test_impose_symmetries.py inside the same directory (tests) Needs the debugo --- FModules/get_equivalent_atoms.f90 | 126 +- cellconstructor/Phonons.py | 24 +- .../TestEffChargeInterp/test_eff_interpol.py | 2 +- .../test_impose_symmetries.py | 4 + tests/TestStrainConfiguration/strained_dyn | 1314 ++++++++--------- 5 files changed, 788 insertions(+), 682 deletions(-) diff --git a/FModules/get_equivalent_atoms.f90 b/FModules/get_equivalent_atoms.f90 index c90e04cb..df5097ef 100644 --- a/FModules/get_equivalent_atoms.f90 +++ b/FModules/get_equivalent_atoms.f90 @@ -7,31 +7,115 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at integer, dimension(nat), intent(out) :: eq_atoms integer :: nat - integer :: i, j + integer :: i, j, eq_found, j_aux double precision :: min_dist, tmp_dist - double precision, dimension(3) :: dist + double precision, dimension(3) :: aux_vect + double precision, dimension(nat) :: total_dist + + ! Variables for get_closest_atoms + integer :: nx, ny, nz, mynx, myny, mynz + integer, parameter :: far = 2 + logical :: found + + ! Set all the atoms as not equivalent + eq_atoms(:) = -1 + + ! This subroutine could use get_closest_vector + ! However, we mix it here to invert the loops + ! And exploit a most likely scenario that the + ! Replica of the atoms is on the same cell + ! This is a huge speedup + + eq_found = 0 do i = 1, nat - min_dist = 1000000.d0 - do j_aux = i, nat + i -1 - ! Warp the loop over j to start with i - ! Which is the most probable value (and the most efficient loop) - j = mod(j_aux, nat + 1) - - ! Exclude different type of atoms - if ( ityp1(i) .ne. ityp2(j) ) continue - call get_closest_vector(unit_cell, coords1(i, :) - coords2(j, :), dist) - tmp_dist = sum(dist**2) - - if (tmp_dist .lt. min_dist) then - min_dist = tmp_dist - eq_atoms(i) = j - 1 ! - 1 is for Fortan to python correspondance - end if - if (tmp_dist .lt. 1.d-6) then - exit - end if + total_dist(:) = 100000.d0 + + !print *, "ATOM: ", i, " of ", nat + found = .false. + + ! Decide what cell to probe the distance + do mynx = -far, far + ! Reorder the loop to start with 0 + ! which is the most probable value (exit early if found) + if (mynx .le. 0) then + nx = mynx + far + else + nx = -mynx + endif + do myny = -far, far + if (myny .le. 0) then + ny = myny + far + else + ny = -myny + endif + do mynz = -far, far + if (mynz .le. 0) then + nz = mynz + far + else + nz = -mynz + endif + + !print *, "Checking cell: ", nx, ny, nz + + ! Now we have the cell, we can loop over the atoms + do j_aux = i, nat + i -1 + ! Warp the loop over j to start with i + ! Which is the most probable value (and the most efficient loop) + j = j_aux + if (j .gt. nat) then + j = j - nat + end if + + ! Jump if the atom is already found + if (total_dist(j) .lt. 1.d-6) cycle + + + ! Exclude different type of atoms + if ( ityp1(i) .ne. ityp2(j) ) continue + !call get_closest_vector(unit_cell, coords1(i, :) - coords2(j, :), dist) + + ! Unwrap the get_closest_vector subroutine here + aux_vect(:) = coords1(i, :) - coords2(j, :) + if (nx .ne. 0) then + aux_vect(:) = aux_vect(:) + nx * unit_cell(1, :) + end if + if (ny .ne. 0) then + aux_vect(:) = aux_vect(:) + ny * unit_cell(2, :) + end if + if (nz .ne. 0) then + aux_vect(:) = aux_vect(:) + nz * unit_cell(3, :) + end if + + tmp_dist = sum(aux_vect**2) + + !print *, "Checking atom ", j, " of ", nat, "old_dist: ", & + ! total_dist(j), " new_dist: ", tmp_dist + + if (tmp_dist .lt. total_dist(j)) then + total_dist(j) = tmp_dist + eq_atoms(i) = j - 1 ! - 1 is for Fortan to python correspondance + end if + if (tmp_dist .lt. 1.d-6) then + eq_found = eq_found + 1 + + ! Early exit if all the atoms are found + if (eq_found .eq. nat) then + !print *, "Everything found" + !print *, eq_atoms + return + end if + found = .true. + exit + end if + enddo + if (found) exit + enddo + if (found) exit + enddo + if (found) exit enddo - enddo + enddo end subroutine get_equivalent_atoms diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 53422add..d4ed2c78 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4661,8 +4661,8 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) disp[i, j] += 1 - if debug: - print("Simulating displacement", i, j) + #if debug: + # print("Simulating displacement", i, j) # Check if the displacement can be decomposed in those already computed if timer is not None: @@ -4697,6 +4697,16 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= if coeffs is None: displacements.append(v.ravel()) assert len(displacements) <= nat3, "The number of displacements is not correct. Something went wrong." + if len(displacements) == nat3: + break + + # Early exit + if len(displacements) == nat3: + break + + # Early exit + if len(displacements) == nat3: + break print("Number of symmetry inequivalent displacements:", len(list_of_calculations)) @@ -4757,7 +4767,11 @@ def compute_force(indices): counter_index = -1 for i in range(super_structure.N_atoms): + if counter_index +1 == nat3: + break for j in range(3): + if counter_index +1 == nat3: + break disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) disp[i, j] += 1 if (i, j) in list_of_calculations: @@ -4814,7 +4828,11 @@ def compute_force(indices): if np.prod(supercell) > 1: correct_dyn = Phonons(structure, nqirr = np.prod(supercell)) q_tot = symmetries.GetQGrid(structure.unit_cell, supercell) - dynq = GetDynQFromFCSupercell(final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) + if timer is not None: + dynq = timer.execute_timed_function(GetDynQFromFCSupercell, + final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) + else: + dynq = GetDynQFromFCSupercell(final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) for iq, q in enumerate(q_tot): correct_dyn.dynmats[iq] = dynq[iq, :,:] correct_dyn.q_tot[iq] = q diff --git a/tests/TestEffChargeInterp/test_eff_interpol.py b/tests/TestEffChargeInterp/test_eff_interpol.py index 15ae3aaa..730c93f1 100644 --- a/tests/TestEffChargeInterp/test_eff_interpol.py +++ b/tests/TestEffChargeInterp/test_eff_interpol.py @@ -8,7 +8,7 @@ import numpy as np import pytest -def test_eff_charge_signle_q(): +def test_eff_charge_single_q(): total_path = os.path.dirname(os.path.abspath(__file__)) os.chdir(total_path) diff --git a/tests/TestImposeSymmetries/test_impose_symmetries.py b/tests/TestImposeSymmetries/test_impose_symmetries.py index 696f7088..4ea67d84 100644 --- a/tests/TestImposeSymmetries/test_impose_symmetries.py +++ b/tests/TestImposeSymmetries/test_impose_symmetries.py @@ -51,3 +51,7 @@ def 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0.0600636707989554 0.0000000000000000 0.0503426131734412 0.0000000000000000 0.0677190190410534 0.0000000000000000 Diagonalizing the dynamical matrix q = ( 0.000000000000 0.000000000000 0.000000000000 ) *************************************************************************** - freq ( 1) = -0.00000056 [THz] = -0.00001880 [cm-1] -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) -( 0.288675 0.000000 0.000004 0.000000 0.000003 0.000000 ) - freq ( 2) = -0.00000049 [THz] = -0.00001648 [cm-1] -( 0.000005 0.000000 -0.141350 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141350 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141350 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141350 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) -( 0.000005 0.000000 -0.141351 0.000000 -0.251701 0.000000 ) - freq ( 3) = -0.00000020 [THz] = -0.00000651 [cm-1] -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) -( 0.000001 0.000000 -0.251701 0.000000 0.141351 0.000000 ) + freq ( 1) = -0.00000098 [THz] = -0.00003281 [cm-1] +( -0.000014 0.000000 -0.049984 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049984 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049984 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049984 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) +( -0.000014 0.000000 -0.049985 0.000000 -0.284315 0.000000 ) + freq ( 2) = -0.00000041 [THz] = -0.00001358 [cm-1] +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) +( 0.288675 0.000000 -0.000004 0.000000 -0.000014 0.000000 ) + freq ( 3) = -0.00000031 [THz] = -0.00001024 [cm-1] +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) +( 0.000001 0.000000 0.284315 0.000000 -0.049985 0.000000 ) freq ( 4) = 1.74178330 [THz] = 58.09962873 [cm-1] ( 0.000000 0.000000 -0.300463 0.000000 0.002787 0.000000 ) ( 0.000000 0.000000 -0.166848 0.000000 -0.011440 0.000000 ) @@ -668,48 +668,48 @@ Basis vectors ( 0.305440 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.126386 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.338635 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.290653 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) ( 0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) freq ( 6) = 4.65916041 [THz] = 155.41284058 [cm-1] ( -0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) -( -0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) -( -0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) +( 0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) +( 0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) ( -0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) -( 0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) +( -0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) ( -0.000000 0.000000 -0.043691 0.000000 -0.347361 0.000000 ) -( 0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) -( -0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) +( -0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) +( 0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) freq ( 7) = 6.03591072 [THz] = 201.33628095 [cm-1] -( 0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.136548 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.302481 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.305036 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.315550 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.136548 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.302481 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.296555 0.000000 0.062886 0.000000 -0.081985 0.000000 ) ( -0.296555 0.000000 -0.062886 0.000000 0.081985 0.000000 ) -( -0.305036 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.315550 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.136548 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.302481 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.305036 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.315550 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.136548 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.302481 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) ( 0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) freq ( 8) = 6.15949351 [THz] = 205.45855860 [cm-1] -( 0.000000 0.000000 -0.203150 0.000000 -0.219537 0.000000 ) -( 0.000000 0.000000 -0.278164 0.000000 -0.273652 0.000000 ) -( 0.000000 0.000000 -0.239679 0.000000 -0.256163 0.000000 ) -( -0.000000 0.000000 0.209804 0.000000 0.243059 0.000000 ) -( -0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) -( 0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) -( -0.000000 0.000000 0.203150 0.000000 -0.219537 0.000000 ) -( -0.000000 0.000000 0.278164 0.000000 -0.273652 0.000000 ) -( -0.000000 0.000000 0.239679 0.000000 -0.256163 0.000000 ) -( 0.000000 0.000000 -0.209804 0.000000 0.243059 0.000000 ) -( 0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) -( -0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) +( 0.000000 0.000000 0.203150 0.000000 0.219537 0.000000 ) +( 0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) +( 0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) +( -0.000000 0.000000 -0.209804 0.000000 -0.243059 0.000000 ) +( 0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) +( -0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) +( -0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) +( -0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) +( -0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) +( 0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) +( -0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) +( 0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) freq ( 9) = 6.29096533 [THz] = 209.84398575 [cm-1] ( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) @@ -738,106 +738,106 @@ Basis vectors ( 0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) freq ( 11) = 8.28300944 [THz] = 276.29141531 [cm-1] ( -0.000000 0.000000 0.338439 0.000000 -0.044008 0.000000 ) -( -0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) +( 0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) ( -0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) ( 0.000000 0.000000 -0.345335 0.000000 0.006237 0.000000 ) ( 0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) ( -0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) -( -0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) +( 0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) ( -0.000000 0.000000 0.194825 0.000000 0.047214 0.000000 ) ( -0.000000 0.000000 0.343457 0.000000 0.016680 0.000000 ) ( -0.000000 0.000000 -0.345335 0.000000 -0.006237 0.000000 ) ( 0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) ( -0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) freq ( 12) = 8.43189918 [THz] = 281.25784182 [cm-1] -( -0.000000 0.000000 0.229760 0.000000 -0.213402 0.000000 ) -( -0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) -( -0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) -( 0.000000 0.000000 -0.236152 0.000000 0.212913 0.000000 ) -( 0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) -( -0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) -( -0.000000 0.000000 -0.229760 0.000000 -0.213402 0.000000 ) -( 0.000000 0.000000 -0.281970 0.000000 -0.221619 0.000000 ) -( -0.000000 0.000000 -0.166741 0.000000 -0.115050 0.000000 ) -( -0.000000 0.000000 0.236152 0.000000 0.212913 0.000000 ) -( -0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) -( 0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) +( -0.000000 0.000000 -0.229760 0.000000 0.213402 0.000000 ) +( 0.000000 0.000000 -0.281970 0.000000 0.221619 0.000000 ) +( 0.000000 0.000000 -0.166741 0.000000 0.115050 0.000000 ) +( -0.000000 0.000000 0.236152 0.000000 -0.212913 0.000000 ) +( -0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) +( 0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) +( 0.000000 0.000000 0.229760 0.000000 0.213402 0.000000 ) +( 0.000000 0.000000 0.281970 0.000000 0.221619 0.000000 ) +( 0.000000 0.000000 0.166741 0.000000 0.115050 0.000000 ) +( 0.000000 0.000000 -0.236152 0.000000 -0.212913 0.000000 ) +( 0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) +( -0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) freq ( 13) = 15.52715504 [THz] = 517.93006796 [cm-1] -( 0.003319 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.136710 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.394334 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.009417 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.003319 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.136710 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.394334 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.009417 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.177193 0.000000 0.356157 0.000000 0.067900 0.000000 ) ( 0.177193 0.000000 -0.356157 0.000000 -0.067900 0.000000 ) -( 0.003319 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.136710 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.394334 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.009417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.003319 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.136710 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.394334 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.009417 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.177193 0.000000 0.356157 0.000000 -0.067900 0.000000 ) ( 0.177193 0.000000 -0.356157 0.000000 0.067900 0.000000 ) freq ( 14) = 15.77685603 [THz] = 526.25919529 [cm-1] -( 0.000000 0.000000 -0.006657 0.000000 -0.008034 0.000000 ) -( 0.000000 0.000000 0.432968 0.000000 -0.015983 0.000000 ) -( -0.000000 0.000000 -0.143749 0.000000 0.426045 0.000000 ) -( 0.000000 0.000000 0.004900 0.000000 0.011633 0.000000 ) -( -0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) -( 0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) -( -0.000000 0.000000 -0.006657 0.000000 0.008034 0.000000 ) -( -0.000000 0.000000 0.432968 0.000000 0.015983 0.000000 ) -( 0.000000 0.000000 -0.143749 0.000000 -0.426045 0.000000 ) -( -0.000000 0.000000 0.004900 0.000000 -0.011633 0.000000 ) -( -0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) -( 0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) +( 0.000000 0.000000 0.006657 0.000000 0.008034 0.000000 ) +( 0.000000 0.000000 -0.432968 0.000000 0.015983 0.000000 ) +( -0.000000 0.000000 0.143749 0.000000 -0.426045 0.000000 ) +( 0.000000 0.000000 -0.004900 0.000000 -0.011633 0.000000 ) +( 0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) +( -0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) +( -0.000000 0.000000 0.006657 0.000000 -0.008034 0.000000 ) +( -0.000000 0.000000 -0.432968 0.000000 -0.015983 0.000000 ) +( 0.000000 0.000000 0.143749 0.000000 0.426045 0.000000 ) +( -0.000000 0.000000 -0.004900 0.000000 0.011633 0.000000 ) +( 0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) +( -0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) freq ( 15) = 15.80580280 [THz] = 527.22475550 [cm-1] -( -0.020053 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.114237 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.468968 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.000805 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.020053 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.114237 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.468968 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.000805 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.127463 0.000000 -0.299100 0.000000 -0.166134 0.000000 ) ( -0.127463 0.000000 0.299100 0.000000 0.166134 0.000000 ) -( 0.020053 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.114237 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.468968 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.000805 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.020053 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.114237 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.468968 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.000805 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) ( 0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) freq ( 16) = 16.34770861 [THz] = 545.30078498 [cm-1] -( 0.007401 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.375543 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.009605 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.005927 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.375543 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.009605 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.005927 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 -0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 0.380036 0.000000 ) -( 0.007401 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.375543 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.009605 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.005927 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.375543 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.009605 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.005927 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) freq ( 17) = 17.38212592 [THz] = 579.80522742 [cm-1] ( 0.000000 0.000000 0.006663 0.000000 0.018085 0.000000 ) ( -0.000000 0.000000 -0.408134 0.000000 0.010473 0.000000 ) -( 0.000000 0.000000 0.163504 0.000000 -0.439667 0.000000 ) -( -0.000000 0.000000 -0.029278 0.000000 -0.015379 0.000000 ) +( -0.000000 0.000000 0.163504 0.000000 -0.439667 0.000000 ) +( 0.000000 0.000000 -0.029278 0.000000 -0.015379 0.000000 ) ( 0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) ( -0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) ( -0.000000 0.000000 -0.006663 0.000000 0.018085 0.000000 ) -( 0.000000 0.000000 0.408134 0.000000 0.010473 0.000000 ) -( -0.000000 0.000000 -0.163504 0.000000 -0.439667 0.000000 ) -( 0.000000 0.000000 0.029278 0.000000 -0.015379 0.000000 ) +( -0.000000 0.000000 0.408134 0.000000 0.010473 0.000000 ) +( 0.000000 0.000000 -0.163504 0.000000 -0.439667 0.000000 ) +( -0.000000 0.000000 0.029278 0.000000 -0.015379 0.000000 ) ( -0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) ( 0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) freq ( 18) = 18.97560951 [THz] = 632.95811128 [cm-1] ( -0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.123298 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.015257 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) ( -0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) -( 0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.026207 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.643317 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.015257 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) ( 0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) freq ( 19) = 21.12523228 [THz] = 704.66179829 [cm-1] @@ -883,26 +883,26 @@ Basis vectors ( -0.000000 0.000000 0.018519 0.000000 0.017965 0.000000 ) ( 0.000000 0.000000 -0.267387 0.000000 0.025126 0.000000 ) ( -0.000000 0.000000 0.103166 0.000000 -0.181808 0.000000 ) -( 0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) +( -0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) ( -0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) ( 0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) ( -0.000000 0.000000 0.018519 0.000000 -0.017965 0.000000 ) ( 0.000000 0.000000 -0.267387 0.000000 -0.025126 0.000000 ) ( -0.000000 0.000000 0.103166 0.000000 0.181808 0.000000 ) -( -0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) +( 0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) ( -0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) ( 0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) freq ( 23) = 23.82111353 [THz] = 794.58670445 [cm-1] -( 0.033391 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.247417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.503562 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.010494 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.033391 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.247417 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.503562 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.010494 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.066182 0.000000 -0.245304 0.000000 -0.165645 0.000000 ) ( -0.066182 0.000000 0.245304 0.000000 0.165645 0.000000 ) -( -0.033391 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.247417 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.503562 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.010494 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.033391 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.247417 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.503562 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.010494 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.066182 0.000000 0.245304 0.000000 -0.165645 0.000000 ) ( 0.066182 0.000000 -0.245304 0.000000 0.165645 0.000000 ) freq ( 24) = 24.61305360 [THz] = 821.00297787 [cm-1] @@ -919,18 +919,18 @@ Basis vectors ( 0.107892 0.000000 0.176896 0.000000 0.114270 0.000000 ) ( 0.107892 0.000000 -0.176896 0.000000 -0.114270 0.000000 ) freq ( 25) = 32.09428546 [THz] = 1070.54997601 [cm-1] -( -0.000000 0.000000 0.035654 0.000000 -0.024948 0.000000 ) -( 0.000000 0.000000 -0.496236 0.000000 -0.024837 0.000000 ) -( -0.000000 0.000000 -0.120098 0.000000 0.436907 0.000000 ) -( 0.000000 0.000000 0.003481 0.000000 -0.011802 0.000000 ) -( -0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) -( 0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) -( -0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) -( 0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) -( 0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) -( 0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) -( 0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) -( -0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) +( -0.000000 0.000000 -0.035654 0.000000 0.024948 0.000000 ) +( 0.000000 0.000000 0.496236 0.000000 0.024837 0.000000 ) +( -0.000000 0.000000 0.120098 0.000000 -0.436907 0.000000 ) +( 0.000000 0.000000 -0.003481 0.000000 0.011802 0.000000 ) +( 0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) +( -0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) +( -0.000000 0.000000 0.035654 0.000000 0.024948 0.000000 ) +( 0.000000 0.000000 -0.496236 0.000000 0.024837 0.000000 ) +( 0.000000 0.000000 -0.120098 0.000000 -0.436907 0.000000 ) +( -0.000000 0.000000 0.003481 0.000000 0.011802 0.000000 ) +( -0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) +( 0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) freq ( 26) = 32.55854203 [THz] = 1086.03590588 [cm-1] ( -0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) ( 0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) @@ -940,101 +940,101 @@ Basis vectors ( -0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) ( 0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) ( 0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) -( -0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) -( -0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) +( 0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) +( 0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) freq ( 27) = 34.33677276 [THz] = 1145.35128984 [cm-1] ( -0.000000 0.000000 0.023259 0.000000 -0.023011 0.000000 ) -( 0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) +( -0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) ( 0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) ( -0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( -0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) -( 0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) -( 0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) -( -0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) +( -0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) +( -0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) +( 0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) freq ( 28) = 34.43427982 [THz] = 1148.60377497 [cm-1] -( -0.000000 0.000000 0.002777 0.000000 -0.003396 0.000000 ) -( -0.000000 0.000000 -0.136805 0.000000 -0.007772 0.000000 ) -( 0.000000 0.000000 -0.017157 0.000000 0.165743 0.000000 ) -( 0.000000 0.000000 -0.031764 0.000000 0.019397 0.000000 ) -( 0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) -( -0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) -( -0.000000 0.000000 -0.002777 0.000000 -0.003396 0.000000 ) -( -0.000000 0.000000 0.136805 0.000000 -0.007772 0.000000 ) -( -0.000000 0.000000 0.017157 0.000000 0.165743 0.000000 ) -( -0.000000 0.000000 0.031764 0.000000 0.019397 0.000000 ) -( -0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) -( 0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) +( -0.000000 0.000000 -0.002777 0.000000 0.003396 0.000000 ) +( 0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) +( 0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) +( -0.000000 0.000000 0.031764 0.000000 -0.019397 0.000000 ) +( -0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) +( 0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) +( -0.000000 0.000000 0.002777 0.000000 0.003396 0.000000 ) +( 0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) +( 0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) +( -0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) +( 0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) +( -0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) freq ( 29) = 58.49309377 [THz] = 1951.11931058 [cm-1] -( -0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) -( 0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) -( -0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) -( 0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) -( 0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) -( -0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) -( 0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) -( 0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) -( 0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) -( -0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) -( -0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) -( 0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) +( 0.000000 0.000000 -0.000385 0.000000 -0.044914 0.000000 ) +( 0.000000 0.000000 -0.004574 0.000000 0.685508 0.000000 ) +( 0.000000 0.000000 -0.037283 0.000000 -0.020274 0.000000 ) +( -0.000000 0.000000 -0.006725 0.000000 0.007763 0.000000 ) +( -0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) +( 0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) +( 0.000000 0.000000 0.000385 0.000000 -0.044914 0.000000 ) +( 0.000000 0.000000 0.004574 0.000000 0.685508 0.000000 ) +( -0.000000 0.000000 0.037283 0.000000 -0.020274 0.000000 ) +( -0.000000 0.000000 0.006725 0.000000 0.007763 0.000000 ) +( 0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) +( -0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) freq ( 30) = 58.64595875 [THz] = 1956.21833687 [cm-1] -( 0.000000 0.000000 -0.038621 0.000000 -0.009281 0.000000 ) -( 0.000000 0.000000 0.029768 0.000000 -0.049879 0.000000 ) -( 0.000000 0.000000 0.559468 0.000000 0.148460 0.000000 ) -( -0.000000 0.000000 -0.018040 0.000000 0.013870 0.000000 ) -( -0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) -( 0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) -( 0.000000 0.000000 -0.038621 0.000000 0.009281 0.000000 ) -( 0.000000 0.000000 0.029768 0.000000 0.049879 0.000000 ) -( 0.000000 0.000000 0.559468 0.000000 -0.148460 0.000000 ) -( -0.000000 0.000000 -0.018040 0.000000 -0.013870 0.000000 ) -( -0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) -( 0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) +( 0.000000 0.000000 0.038621 0.000000 0.009281 0.000000 ) +( -0.000000 0.000000 -0.029768 0.000000 0.049879 0.000000 ) +( 0.000000 0.000000 -0.559468 0.000000 -0.148460 0.000000 ) +( -0.000000 0.000000 0.018040 0.000000 -0.013870 0.000000 ) +( 0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) +( -0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) +( -0.000000 0.000000 0.038621 0.000000 -0.009281 0.000000 ) +( -0.000000 0.000000 -0.029768 0.000000 -0.049879 0.000000 ) +( -0.000000 0.000000 -0.559468 0.000000 0.148460 0.000000 ) +( 0.000000 0.000000 0.018040 0.000000 0.013870 0.000000 ) +( 0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) +( -0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) freq ( 31) = 59.18441210 [THz] = 1974.17920491 [cm-1] ( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.003416 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.057236 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) -( -0.003846 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.057236 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.057236 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) freq ( 32) = 59.64579843 [THz] = 1989.56939401 [cm-1] -( 0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.012328 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.015191 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.055912 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.015191 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.055912 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) ( 0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) -( -0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.012328 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.015191 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.055912 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.015191 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.055912 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) ( -0.402838 0.000000 -0.249120 0.000000 -0.154587 0.000000 ) freq ( 33) = 61.28050278 [THz] = 2044.09725399 [cm-1] -( 0.000000 0.000000 0.043022 0.000000 0.019555 0.000000 ) -( -0.000000 0.000000 -0.011017 0.000000 -0.020659 0.000000 ) -( 0.000000 0.000000 -0.669201 0.000000 -0.219427 0.000000 ) -( -0.000000 0.000000 -0.002372 0.000000 -0.002514 0.000000 ) -( 0.017848 0.000000 0.008103 0.000000 -0.015175 0.000000 ) -( -0.017848 0.000000 0.008103 0.000000 -0.015175 0.000000 ) -( -0.000000 0.000000 -0.043022 0.000000 0.019555 0.000000 ) -( -0.000000 0.000000 0.011017 0.000000 -0.020659 0.000000 ) -( -0.000000 0.000000 0.669201 0.000000 -0.219427 0.000000 ) -( 0.000000 0.000000 0.002372 0.000000 -0.002514 0.000000 ) -( -0.017848 0.000000 -0.008103 0.000000 -0.015175 0.000000 ) -( 0.017848 0.000000 -0.008103 0.000000 -0.015175 0.000000 ) +( -0.000000 0.000000 -0.043022 0.000000 -0.019555 0.000000 ) +( -0.000000 0.000000 0.011017 0.000000 0.020659 0.000000 ) +( 0.000000 0.000000 0.669201 0.000000 0.219427 0.000000 ) +( 0.000000 0.000000 0.002372 0.000000 0.002514 0.000000 ) +( -0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) +( 0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) +( -0.000000 0.000000 0.043022 0.000000 -0.019555 0.000000 ) +( -0.000000 0.000000 -0.011017 0.000000 0.020659 0.000000 ) +( -0.000000 0.000000 -0.669201 0.000000 0.219427 0.000000 ) +( 0.000000 0.000000 -0.002372 0.000000 0.002514 0.000000 ) +( 0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) +( -0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) freq ( 34) = 63.16500883 [THz] = 2106.95760040 [cm-1] ( -0.000000 0.000000 0.001416 0.000000 0.045005 0.000000 ) ( -0.000000 0.000000 -0.005022 0.000000 -0.703766 0.000000 ) @@ -1042,29 +1042,29 @@ Basis vectors ( 0.000000 0.000000 0.003291 0.000000 -0.001095 0.000000 ) ( 0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) ( -0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) -( -0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) +( 0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) ( -0.000000 0.000000 -0.005022 0.000000 0.703766 0.000000 ) -( 0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) +( -0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) ( 0.000000 0.000000 0.003291 0.000000 0.001095 0.000000 ) ( 0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) ( -0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) freq ( 35) = 63.58360137 [THz] = 2120.92034271 [cm-1] ( 0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) ( 0.000000 0.000000 0.020599 0.000000 -0.158729 0.000000 ) -( -0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) +( 0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) ( -0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) ( -0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) ( 0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) ( 0.000000 0.000000 -0.000415 0.000000 0.010914 0.000000 ) ( 0.000000 0.000000 -0.020599 0.000000 -0.158729 0.000000 ) ( -0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) -( 0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) +( -0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) ( 0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) ( -0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) freq ( 36) = 65.67178765 [THz] = 2190.57472950 [cm-1] ( -0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) ( -0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) -( -0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) +( 0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) ( 0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) ( -0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) ( 0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) From b68f8706fd2c907ed811c0aa016e0670d0636750 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sun, 12 Feb 2023 11:57:44 +0100 Subject: [PATCH 088/204] Bugfix on the new get_equivalent_atoms --- FModules/get_equivalent_atoms.f90 | 12 +++-- cellconstructor/Structure.py | 3 +- .../test_eqivalent_atoms.py | 50 +++++++++++++++++++ 3 files changed, 61 insertions(+), 4 deletions(-) create mode 100644 tests/TestImposeSymmetries/test_eqivalent_atoms.py diff --git a/FModules/get_equivalent_atoms.f90 b/FModules/get_equivalent_atoms.f90 index df5097ef..e2b6c749 100644 --- a/FModules/get_equivalent_atoms.f90 +++ b/FModules/get_equivalent_atoms.f90 @@ -68,7 +68,7 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at end if ! Jump if the atom is already found - if (total_dist(j) .lt. 1.d-6) cycle + if (total_dist(j) .lt. 1.d-6) continue ! Exclude different type of atoms @@ -90,14 +90,14 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at tmp_dist = sum(aux_vect**2) !print *, "Checking atom ", j, " of ", nat, "old_dist: ", & - ! total_dist(j), " new_dist: ", tmp_dist + ! total_dist(j), " new_dist: ", tmp_dist, "current: ", eq_atoms(i) if (tmp_dist .lt. total_dist(j)) then total_dist(j) = tmp_dist - eq_atoms(i) = j - 1 ! - 1 is for Fortan to python correspondance end if if (tmp_dist .lt. 1.d-6) then eq_found = eq_found + 1 + eq_atoms(i) = j - 1 ! - 1 is for Fortan to python correspondance ! Early exit if all the atoms are found if (eq_found .eq. nat) then @@ -115,6 +115,12 @@ subroutine get_equivalent_atoms(coords1, coords2, unit_cell, ityp1, ityp2, eq_at enddo if (found) exit enddo + + ! Check if the atom is not found + if (.not. found .or. eq_atoms(i) .eq. -1) then + ! Pick the index of the minimum value of total_dist + eq_atoms(i) = minloc(total_dist, dim=1) - 1 + end if enddo end subroutine get_equivalent_atoms diff --git a/cellconstructor/Structure.py b/cellconstructor/Structure.py index 09be15ef..71c8e6b8 100644 --- a/cellconstructor/Structure.py +++ b/cellconstructor/Structure.py @@ -976,7 +976,8 @@ def get_equivalent_atoms(self, target_structure, return_distances = False, debug #print "Max distance:", np.max(effective_distances) - assert all(eq_atm == equiv_atoms) + assert all(np.array(eq_atm) == np.array(equiv_atoms)) + eq_atm = equiv_atoms if return_distances: return equiv_atoms, effective_distances diff --git a/tests/TestImposeSymmetries/test_eqivalent_atoms.py b/tests/TestImposeSymmetries/test_eqivalent_atoms.py new file mode 100644 index 00000000..b2e87ad9 --- /dev/null +++ b/tests/TestImposeSymmetries/test_eqivalent_atoms.py @@ -0,0 +1,50 @@ +#!/usr/bin/env python3 + +import sys, os +import pytest +import numpy as np + +import cellconstructor as CC +import cellconstructor.Structure + + + +def test_equivalent_atoms(debug=False): + # Set a seed for reproducibility + np.random.seed(0) + + struct = CC.Structure.Structure(2) + struct.coords[1, :] = 0.5 + struct.has_unit_cell = True + struct.unit_cell = np.eye(3) + + new_struct = struct.generate_supercell((3,3,3)) + reference = new_struct.copy() + new_struct.coords[:,:] += np.random.normal(0, 0.1, new_struct.coords.shape) + + # Shuffle the rows of new_struct.coords + irt = np.random.permutation(new_struct.coords.shape[0]) + new_struct.coords = new_struct.coords[irt, :] + + irt_code = new_struct.get_equivalent_atoms(reference) + irt_debug = new_struct.get_equivalent_atoms(reference, + debug=True) + + if debug: + print("IRT:", irt) + print("IRT_CODE:", irt_code) + print("IRT_DEBUG:", irt_debug) + + assert np.all(np.array(irt_code) == np.array(irt_debug)), "Pristine structure wrong atom assignment" + new_struct.coords[:,:] += np.random.normal(0, 0.1, new_struct.coords.shape) + + irt_code = reference.get_equivalent_atoms(new_struct) + irt_debug = reference.get_equivalent_atoms(new_struct, + debug=True) + assert np.all(np.array(irt_code) == np.array(irt_debug)), "Noised structure wrong atom assignment" + + + + +if __name__ == "__main__": + test_equivalent_atoms(debug=True) From b3b95b50fbec95b0fdf91f874a19d8c51282e0bd Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sun, 12 Feb 2023 12:20:56 +0100 Subject: [PATCH 089/204] Other bugfix on the np.complex (no more available in the latest numpy version) --- cellconstructor/ForceTensor.py | 2 +- cellconstructor/symmetries.py | 1 - tests/TestSymmetriesSupercell/test_symmetries_supercell.py | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index 4c021fcc..260ab596 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -769,7 +769,7 @@ def Interpolate(self, q2, asr = False, verbose = False, asr_range = None, q_dire # If effective charges are present, then add the nonanalitic part if self.effective_charges is not None: - dynq = np.zeros((3,3,self.nat, self.nat), dtype = np.complex, order = "F") + dynq = np.zeros((3,3,self.nat, self.nat), dtype = np.complex128, order = "F") for i in range(self.nat): for j in range(self.nat): dynq[:,:, i, j] = final_fc[3*i : 3*i+3, 3*j:3*j+3] diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 09ca71c8..ebba59ae 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -831,7 +831,6 @@ def SymmetrizeFCQ(self, fcq, q_stars, verbose = False, asr = "simple"): The list of q points divided by stars, the fcq must follow the order of the q points in the q_stars array """ - nqirr = len(q_stars) nq = np.sum([len(x) for x in q_stars]) diff --git a/tests/TestSymmetriesSupercell/test_symmetries_supercell.py b/tests/TestSymmetriesSupercell/test_symmetries_supercell.py index 5bcc2671..7844a783 100644 --- a/tests/TestSymmetriesSupercell/test_symmetries_supercell.py +++ b/tests/TestSymmetriesSupercell/test_symmetries_supercell.py @@ -37,7 +37,7 @@ def test_symmetries_supercell(FILDYN, NQIRR): after_sym = fc_dynmat_start.copy() - qe_sym.SymmetrizeFCQ(after_sym, np.array(dynmat.q_stars), verbose = True) + qe_sym.SymmetrizeFCQ(after_sym, dynmat.q_stars, verbose = True) for i,q in enumerate(dynmat.q_tot): dynmat.dynmats[i] = after_sym[i,:,:] From 7bce1bd569958fa89a407d96adb96678adfcedbd Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 13 Feb 2023 15:48:54 +0100 Subject: [PATCH 090/204] Update README.md --- README.md | 3 +++ 1 file changed, 3 insertions(+) diff --git a/README.md b/README.md index a043f924..e5e7910c 100644 --- a/README.md +++ b/README.md @@ -82,6 +82,8 @@ pip install CellConstructor ``` In this way you will not install the last developing version. + NOTE: From d8b864c74260c1a1ce0bc6d692ffc7e8fba6025b Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 13 Feb 2023 15:56:45 +0100 Subject: [PATCH 091/204] Added a warning on a possible bugged subroutine --- cellconstructor/Phonons.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index d4ed2c78..b10606bc 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -1367,6 +1367,8 @@ def load_phonopy(self, yaml_filename = "phonopy.yaml", fc_filename = None): It needs two files: the file with the structure information, and the file with the force constant matrix. + TODO: Test properly, possible bugs. + Parameters ---------- yaml_filename : string @@ -1375,6 +1377,7 @@ def load_phonopy(self, yaml_filename = "phonopy.yaml", fc_filename = None): Path to the FORCE_CONSTANTS file. If None, a file called FORCE_CONSTANTS in the same directory as phonopy.yaml will be looked for. """ + warnings.warn("This subroutine is not tested yet, use it with care.") unit_cell = np.zeros((3,3), dtype = np.double) supercell = np.zeros(3, dtype = np.intc) From f887c2cb42c8dcb9f71402975b035324f0991eac Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Tue, 14 Feb 2023 17:28:29 +0100 Subject: [PATCH 092/204] Added a new function to GoParallel, now it is able to use the parallelization of lists. --- cellconstructor/Settings.py | 59 ++++++++++++++++++++++++++++++------- 1 file changed, 49 insertions(+), 10 deletions(-) diff --git a/cellconstructor/Settings.py b/cellconstructor/Settings.py index 5d3f8aee..fbd5234a 100644 --- a/cellconstructor/Settings.py +++ b/cellconstructor/Settings.py @@ -160,7 +160,14 @@ def GoParallel(function, list_of_inputs, reduce_op = None): =========== Perform a parallel evaluation of the provided function with the spawned - list of inputs, and returns a list of output + list of inputs, and returns a list of output. + + Note, this subroutine will not speedup the reduction, + the good speedup is obtained not with a large number of inputs, + but with a large execution time of the function on each element. + + Therefore, the cost to apply the function on a element of list_of_inputs + must be greather than the cost of the reduction (otherwise no gain is obtained). Parameters ---------- @@ -190,10 +197,25 @@ def GoParallel(function, list_of_inputs, reduce_op = None): list_of_inputs = broadcast(list_of_inputs) # Prepare the work for the current processor - # TODO: Use a generator - computing_list = [] - for i in range(rank, len(list_of_inputs), n_proc): - computing_list.append(list_of_inputs[i]) + # Define the range of the list to be computed by the current processor + n_elements = len(list_of_inputs) + n_per_proc = int(n_elements / n_proc) + n_left = n_elements - n_per_proc * n_proc + if rank < n_left: + start = rank * (n_per_proc + 1) + end = start + n_per_proc + 1 + else: + start = rank * n_per_proc + n_left + end = start + n_per_proc + + computing_list = list_of_inputs[start:end] + + # old version + #computing_list = [] + #for i in range(rank, len(list_of_inputs), n_proc): + # computing_list.append(list_of_inputs[i]) + + #print("Rank {} is computing {} elements".format(rank, len(computing_list))) #all_print("Computing:", computing_list) @@ -204,14 +226,17 @@ def GoParallel(function, list_of_inputs, reduce_op = None): result = 0 for x in computing_list: result += function(x) - elif reduce_op == "*": result = 1 for x in computing_list: result *= function(x) + else: + result = [] + for x in computing_list: + result.append(function(x)) # If a reduction must be done, return - if not reduce_op is None: + if reduce_op is not None: if __PARALLEL_TYPE__ == "mpi4py": comm = mpi4py.MPI.COMM_WORLD results = comm.allgather(result) @@ -234,10 +259,24 @@ def GoParallel(function, list_of_inputs, reduce_op = None): #np.savetxt("result_{}_total.dat".format(rank), result) return result - else: - raise NotImplementedError("Error, for now parallelization with MPI implemented only with reduction") + else: + # Gather the results + if __PARALLEL_TYPE__ == "mpi4py": + comm = mpi4py.MPI.COMM_WORLD + results = comm.allgather(result) + + # Flatten the list + result = [item for sublist in results for item in sublist] + + return result else: - raise NotImplementedError("Something went wrong: {}".format(__PARALLEL_TYPE__)) + raise ValueError("Something wrong with the MPI initialization, parallel type is {}".format(__PARALLEL_TYPE__)) + + + + + + #raise NotImplementedError("Something went wrong: {}".format(__PARALLEL_TYPE__)) #elif __PARALLEL_TYPE__ == "mp": #p = mp.Pool(__NPROC__) From ee339d66c714c873aedc2da7096efb61476d77c8 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Tue, 14 Feb 2023 17:52:02 +0100 Subject: [PATCH 093/204] Added parallelization in the harmonic phonons. --- cellconstructor/Phonons.py | 19 +++++++------ cellconstructor/Timer.py | 2 ++ cellconstructor/symmetries.py | 50 ++++++++++++++++++++++++++++++++++- 3 files changed, 62 insertions(+), 9 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index b10606bc..2236e75c 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4645,16 +4645,19 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= symm = symmetries.GetSymmetriesFromSPGLIB(symm) n_syms = len(symm) - # Get irt from the symmetries (atomic corruispondance after the application of symmetry) + # Get irt from the symmetries (atomic corrispondance after the application of symmetry) if debug: print("Getting symmetry equivalent atoms") - irts = [] - for i, s in enumerate(symm): - if timer is not None: - irt = timer.execute_timed_function(symmetries.GetIRT, super_structure, s, timer=timer) - else: - irt = symmetries.GetIRT(super_structure, s, timer=timer) - irts.append(irt) + + + irts = symmetries.get_symmetry_equivalent_atoms(symm, super_structure, timer=timer) + #irts = [] + #for i, s in enumerate(symm): + # if timer is not None: + # irt = timer.execute_timed_function(symmetries.GetIRT, super_structure, s, timer=timer) + # else: + # irt = symmetries.GetIRT(super_structure, s, timer=timer) + # irts.append(irt) # Build the symmetry inequivalent displacements # This is the basis that we will use to compute the force constant matrix diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index fd0ab1c3..10324f2e 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -1,5 +1,7 @@ import time import numpy as np +import cellconstructor as CC, cellconstructor.Settings +from cellconstructor.Settings import ParallelPrint as print class Timer: diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index ebba59ae..407a8624 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -20,6 +20,7 @@ from cellconstructor.Units import * import cellconstructor.Timer as Timer from cellconstructor.Settings import ParallelPrint as print +import cellconstructor.Settings as Settings # Load the fortran symmetry QE module import symph @@ -2910,4 +2911,51 @@ def GetSymmetryMatrix(sym, structure, crystal = False): i_irt = irt[i] sym_mat[3 * i_irt : 3*i_irt+3, 3*i : 3*i+ 3] = sym_cryst - return sym_mat \ No newline at end of file + return sym_mat + + +def get_symmetry_equivalent_atoms(symmetries, structure, parallel=True, timer=None): + """ + GET THE SYMMETRY EQUIVALENT ATOMS + ================================= + + This subroutine returns the list of the 'irt' variable, + which is the index of the atom in the original structure + equivalent to that of the structure after the symmetry operation is applied. + + new_coords[irt[i], :] = S coords[i, :] + + This subroutine exploits MPI parallelization. + + Parameters + ---------- + symmetries : list of ndarray(size = (3, 4)) + The array of the symmetries + structure : CC.Structure.Structure() + The structure on which the symmetries are applied + + Results + ------- + irts : list of ndarray(size = (structure.N_atoms, ), dtype = np.intc) + The list of the irt array for each symmetry + """ + + if not parallel: + irts = [] + for i, s in enumerate(symmetries): + if timer is not None: + irt = timer.execute_timed_function(GetIRT, structure, s, timer=timer) + else: + irt = GetIRT(structure, s, timer=timer) + irts.append(irt) + else: + def function(s): + return GetIRT(structure, s, timer=timer) + + if timer is not None: + irts = timer.execute_timed_function(Settings.GoParallel, function, symmetries) + else: + irts = Settings.GoParallel(function, symmetries) + + + return irts \ No newline at end of file From 2e2c1d7576ed48f30d0ab673d40fd5261e982419 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 15 Feb 2023 11:29:17 +0100 Subject: [PATCH 094/204] Speedup by a factor of 2 in the phonons with finite displacements, and now the parallelization is an actual speedup as it does not affect the serial parts. --- cellconstructor/Phonons.py | 151 +++++++++++++--------------------- cellconstructor/symmetries.py | 117 +++++++++++++++++++++++++- 2 files changed, 175 insertions(+), 93 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 2236e75c..bd9594ae 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4634,12 +4634,6 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= print("Computing phonons with finite differences.") #print("DEBUG:", debug) - - list_of_calculations = [] - - # Create a list of displacements including the symmetries - displacements = [] - # Use spglib to get all the symmetry operations symm = spglib.get_symmetry(super_structure.get_ase_atoms()) symm = symmetries.GetSymmetriesFromSPGLIB(symm) @@ -4661,59 +4655,13 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= # Build the symmetry inequivalent displacements # This is the basis that we will use to compute the force constant matrix - for i in range(super_structure.N_atoms): - for j in range(3): - # Generate the displacement - disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) - disp[i, j] += 1 - - #if debug: - # print("Simulating displacement", i, j) - - # Check if the displacement can be decomposed in those already computed - if timer is not None: - coefficients = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, disp.ravel(), displacements) - else: - coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) - - #if debug: - # print("The decomposition is:", coefficients) - if coefficients is None: - # The displacement needs to be computed - list_of_calculations.append((i,j)) - - # Generate the symmetry equivalent displacements - if timer is not None: - disp_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector, symm, disp, super_structure.unit_cell, irts) - else: - disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) - + # Doing this in parallel is not possible, because the displacements are not independent + # Therefore, we need to compute all the displacements in a single process + if timer is not None: + generators, list_of_calculations, displacements = timer.execute_timed_function(symmetries.get_force_constants_generators, symm, irts, super_structure, timer=timer) + else: + generators, list_of_calculations, displacements = symmetries.get_force_constants_generators(symm, irts, super_structure) - # Check wether to add or not the newly generated displacements to the space - for i_sym in range(n_syms): - v = disp_sym[i_sym, :, :] - #if debug: - # print("The symmetry {} gives a vector v = {}".format(i_sym, v)) - if timer is not None: - coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), displacements) - else: - coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), displacements) - #if debug: - # print("Is new?", coeffs is None) - if coeffs is None: - displacements.append(v.ravel()) - assert len(displacements) <= nat3, "The number of displacements is not correct. Something went wrong." - if len(displacements) == nat3: - break - - # Early exit - if len(displacements) == nat3: - break - - # Early exit - if len(displacements) == nat3: - break - print("Number of symmetry inequivalent displacements:", len(list_of_calculations)) assert len(displacements) == nat3, "The number of displacements is not correct. Something went wrong." @@ -4766,50 +4714,69 @@ def compute_force(indices): fc = Settings.broadcast(fc) # Now we can generate all the symmetry equivalent forces - disp_basis = [] # Define the force constant matrix in the basis of the auxiliary vectors fc_aux_basis = np.zeros((nat3, nat3), dtype = np.double) - counter_index = -1 + + # Compute the auxiliary force basis + for index, gen in enumerate(generators): + # Get the symmetry operation + current_sym = symm[gen["sym_index"]] + current_irt = irts[gen["sym_index"]] - for i in range(super_structure.N_atoms): - if counter_index +1 == nat3: - break - for j in range(3): - if counter_index +1 == nat3: - break - disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) - disp[i, j] += 1 - if (i, j) in list_of_calculations: - # Generate the basis - force = fc[3*i + j, :].reshape((super_structure.N_atoms, 3)) - - # Generate the symmetry equivalent displacements - if timer is not None: - disp_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, disp, super_structure.unit_cell, irts) - force_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, force, super_structure.unit_cell, irts) - else: - disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) - force_sym = symmetries.ApplySymmetriesToVector(symm, force, super_structure.unit_cell, irts) - - # Check wether to add or not the newly generated displacements to the space - for i_sym in range(n_syms): - v = disp_sym[i_sym, :, :] - if timer is not None: - coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), disp_basis) - else: - coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), disp_basis) + i = gen["atom_index"] + j = gen["direction"] + force = fc[3*i + j, :].reshape((super_structure.N_atoms, 3)) - if coeffs is None: - disp_basis.append(v.ravel()) - counter_index += 1 - fc_aux_basis[counter_index, :] = force_sym[i_sym, :, :].ravel() + # Apply the symmetry to the force + if timer is not None: + force_sym = timer.execute_timed_function(symmetries.ApplySymmetryToVector,current_sym, force, super_structure.unit_cell, current_irt) + else: + force_sym = symmetries.ApplySymmetryToVector(current_sym, force, super_structure.unit_cell, current_irt) + + fc_aux_basis[index, :] = force_sym.ravel() + + + # We can now compute the force constants in the basis of the displacements + # counter_index = -1 + # for i in range(super_structure.N_atoms): + # if counter_index +1 == nat3: + # break + # for j in range(3): + # if counter_index +1 == nat3: + # break + # disp = np.zeros((super_structure.N_atoms, 3), dtype=np.double) + # disp[i, j] += 1 + # if (i, j) in list_of_calculations: + # # Generate the basis + # force = fc[3*i + j, :].reshape((super_structure.N_atoms, 3)) + + # # Generate the symmetry equivalent displacements + # if timer is not None: + # disp_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, disp, super_structure.unit_cell, irts) + # force_sym = timer.execute_timed_function(symmetries.ApplySymmetriesToVector,symm, force, super_structure.unit_cell, irts) + # else: + # disp_sym = symmetries.ApplySymmetriesToVector(symm, disp, super_structure.unit_cell, irts) + # force_sym = symmetries.ApplySymmetriesToVector(symm, force, super_structure.unit_cell, irts) + + # # Check wether to add or not the newly generated displacements to the space + # for i_sym in range(n_syms): + # v = disp_sym[i_sym, :, :] + # if timer is not None: + # coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), disp_basis) + # else: + # coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), disp_basis) + + # if coeffs is None: + # disp_basis.append(v.ravel()) + # counter_index += 1 + # fc_aux_basis[counter_index, :] = force_sym[i_sym, :, :].ravel() #np.savetxt("OriginalFC.dat", fc, fmt="%10.6f") #np.savetxt("FC_aux_basis.dat", fc_aux_basis, fmt="%10.6f") # Transform back the force constant in the real space - metric_tensor = np.array(disp_basis) + metric_tensor = np.array(displacements) inv_metric_tensor = np.linalg.inv(metric_tensor) fc = inv_metric_tensor.dot(fc_aux_basis)#.dot(inv_metric_tensor.T) #np.savetxt("NewFC.dat", fc, fmt="%10.6f") diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 407a8624..0aac3c42 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -2958,4 +2958,119 @@ def function(s): irts = Settings.GoParallel(function, symmetries) - return irts \ No newline at end of file + return irts + + +def get_force_constants_generators(symmetries, irts, structure, timer=None): + """ + GET FORCE CONSTANTS GENERATORS + ============================== + + Compute a minimal basis for the force constants matrix. + It is very useful for the compression of the force constants matrix, + and to reduce the number of independent displacements that need to be calculated. + + If it is for a supercell dynamical matrix, symmetries and structure must match the supercell. + Note, the basis of the generators is not orthonormal by default. + + It returns both generators and the basis. + Each generator contain the atom index, the cartesian direction and the symmetry index. + The corresponding row of the basis is transformed displacement vector according to the symmetry. + This allow to transform the force constants from the original basis to a more compact one. + + This function is not parallelized and runs only on the master core. + + + Parameters + ---------- + symmetries : list of ndarray(size = (3, 4)) + The array of the symmetries + irts : list of ndarray(size = (structure.N_atoms, ), dtype = np.intc) + The list of the irt array for each symmetry + structure : CC.Structure.Structure() + The structure on which the symmetries are applied + + Results + ------- + generators : list of dict (size = 3*structure.N_atoms) + List of generators. + Each generator is a dictionary with the following keys: + 'sym_index' : int + The index of the symmtry associated to the generator + 'atom_index' : int + The index of the atom associated to the generator + 'direction' : int (0, 1, 2) + The cartesian direction associated to the generator + independent_displacements : list + List of the independent displacements that identify the generators. + basis : ndarray(size = (3*structure.N_atoms, 3*structure.N_atoms), dtype = np.double) + The basis matrix of the generators. + """ + displacements = [] + generators = [] + list_of_calculations = [] + n_syms = len(symmetries) + nat3 = structure.N_atoms * 3 + + if Settings.am_i_the_master(): + for i in range(structure.N_atoms): + for j in range(3): + # Generate the displacement + disp = np.zeros((structure.N_atoms, 3), dtype=np.double) + disp[i, j] += 1 + + #if debug: + # print("Simulating displacement", i, j) + + # Check if the displacement can be decomposed in those already computed + if timer is not None: + coefficients = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, disp.ravel(), displacements) + else: + coefficients = Methods.get_generic_covariant_coefficients(disp.ravel(), displacements) + + #if debug: + # print("The decomposition is:", coefficients) + if coefficients is None: + # The displacement needs to be computed + list_of_calculations.append((i,j)) + + + # Generate the symmetry equivalent displacements + if timer is not None: + disp_sym = timer.execute_timed_function(ApplySymmetriesToVector, symmetries, disp, structure.unit_cell, irts) + else: + disp_sym = ApplySymmetriesToVector(symmetries, disp, structure.unit_cell, irts) + + + # Check wether to add or not the newly generated displacements to the space + for i_sym in range(n_syms): + v = disp_sym[i_sym, :, :] + #if debug: + # print("The symmetry {} gives a vector v = {}".format(i_sym, v)) + if timer is not None: + coeffs = timer.execute_timed_function(Methods.get_generic_covariant_coefficients, v.ravel(), displacements) + else: + coeffs = Methods.get_generic_covariant_coefficients(v.ravel(), displacements) + #if debug: + # print("Is new?", coeffs is None) + if coeffs is None: + displacements.append(v.ravel()) + generators.append({"sym_index": i_sym, "atom_index": i, "direction": j}) + assert len(displacements) <= nat3, "The number of displacements is not correct. Something went wrong." + if len(displacements) == nat3: + break + + # Early exit + if len(displacements) == nat3: + break + + # Early exit + if len(displacements) == nat3: + break + + # Broadcast the displacements to all the processes + displacements = Settings.broadcast(displacements) + list_of_calculations = Settings.broadcast(list_of_calculations) + generators = Settings.broadcast(generators) + + return generators, list_of_calculations, displacements \ No newline at end of file From 87b6e5df85156910456b89d2f7591bad47e86b85 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 15 Feb 2023 11:51:28 +0100 Subject: [PATCH 095/204] Fixed a bug in a test, and also now the timer prints a much better report --- cellconstructor/Phonons.py | 2 +- cellconstructor/Timer.py | 53 ++++++++++++++----- cellconstructor/symmetries.py | 4 +- .../test_au_phonons.py | 2 +- 4 files changed, 43 insertions(+), 18 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index bd9594ae..71e45f73 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4658,7 +4658,7 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= # Doing this in parallel is not possible, because the displacements are not independent # Therefore, we need to compute all the displacements in a single process if timer is not None: - generators, list_of_calculations, displacements = timer.execute_timed_function(symmetries.get_force_constants_generators, symm, irts, super_structure, timer=timer) + generators, list_of_calculations, displacements = timer.execute_timed_function(symmetries.get_force_constants_generators, symm, irts, super_structure) else: generators, list_of_calculations, displacements = symmetries.get_force_constants_generators(symm, irts, super_structure) diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index 10324f2e..f350df34 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -6,7 +6,7 @@ class Timer: - def __init__(self, active = False, print_each = None): + def __init__(self, active=False, print_each=None, level=0): """ This class is used to time functions over several repeats @@ -17,13 +17,18 @@ def __init__(self, active = False, print_each = None): print_each: float Each time a subroutine overrun the following value in seconds print its status. By default None, do not print unless specific requested. + level: int + The level of subtimers. + If 0, This is the principal timer, + if 1, this is a subtimer of the principal timer, etc. """ self.active = active + self.level = level self.timed_subroutines = {} self.print_each = print_each - def add_timer(self, name, value): + def add_timer(self, name, value, timer=None): """ Add a timer to the specific value """ @@ -31,7 +36,7 @@ def add_timer(self, name, value): self.timed_subroutines[name]["time"] += value self.timed_subroutines[name]["counts"] += 1 else: - self.timed_subroutines[name] = {"counts": 1, "time" : value} + self.timed_subroutines[name] = {"counts": 1, "time" : value, "timer" : timer} if self.print_each is not None: #print (self.timed_subroutines[name]["time"]) @@ -43,6 +48,7 @@ def add_timer(self, name, value): self.timed_subroutines[name]["time"] = 0 self.timed_subroutines[name]["counts"] = 0 + def execute_timed_function(self, function, *args, **kwargs): """ Execute the function with the given arguments and keyword arguments and time it. @@ -50,10 +56,20 @@ def execute_timed_function(self, function, *args, **kwargs): """ if self.active: t1 = time.time() - ret = function(*args, **kwargs) + + # Check if the function accept the "timer" keyword argument + new_timer = None + if "timer" in function.__code__.co_varnames and not "timer" in kwargs: + if function.__name__ in self.timed_subroutines: + new_timer = self.timed_subroutines[function.__name__]["timer"] + else: + new_timer = Timer(active=True, print_each=self.print_each, level=self.level+1) + ret = function(*args, timer=new_timer,**kwargs) + else: + ret = function(*args, **kwargs) t2 = time.time() - self.add_timer(function.__name__, t2-t1) + self.add_timer(function.__name__, t2-t1, new_timer) return ret else: return function(*args, **kwargs) @@ -64,7 +80,11 @@ def print_report(self): """ Print the report on timing for each function. """ - print("\n\n" + "="*24 + "\n" + " "*8 + "TIMER REPORT" + " "*8 + "\n" + "="*24 + "\n") + + prefix = " "*4*self.level + + if self.level == 0: + print("\n\n" + "="*24 + "\n" + " "*8 + "TIMER REPORT" + " "*8 + "\n" + "="*24 + "\n") for name in self.timed_subroutines: tt = self.timed_subroutines[name]["time"] @@ -73,15 +93,20 @@ def print_report(self): minutes = int(tt) // 60 tt -= minutes * 60 - print("Function: {}".format(name)) - print("N = {} calls took: {} hours; {} minutes; {:.2f} seconds".format(self.timed_subroutines[name]["counts"], hours, minutes, tt)) - print("Average of {} s per call".format(self.timed_subroutines[name]["time"] / self.timed_subroutines[name]["counts"])) + print("{}Function: {}".format(prefix, name)) + print("{}N = {} calls took: {} hours; {} minutes; {:.2f} seconds".format(prefix, self.timed_subroutines[name]["counts"], hours, minutes, tt)) + print("{}Average of {} s per call".format(prefix, self.timed_subroutines[name]["time"] / self.timed_subroutines[name]["counts"])) + if self.timed_subroutines[name]["timer"] is not None: + print("{}Subroutine report:".format(prefix)) + self.timed_subroutines[name]["timer"].print_report() + print() - print() - print(" END OF TIMER REPORT ") - print("=====================") - print() + if self.level == 0: + print() + print(" END OF TIMER REPORT ") + print("=====================") + print() - \ No newline at end of file + \ No newline at end of file diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 0aac3c42..6919e35e 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -1785,7 +1785,7 @@ def GetIRT(structure, symmetry, timer = Timer.Timer(), debug = False): new_struct.apply_symmetry(symmetry, True) irt = np.array(new_struct.get_equivalent_atoms(n_struct_2), dtype =np.intc) else: - timer.execute_timed_function(new_struct.apply_symmetry, symmetry, True, timer = timer) + timer.execute_timed_function(new_struct.apply_symmetry, symmetry, True) irt = np.array( timer.execute_timed_function(new_struct.get_equivalent_atoms, n_struct_2), dtype =np.intc) return irt @@ -2944,7 +2944,7 @@ def get_symmetry_equivalent_atoms(symmetries, structure, parallel=True, timer=No irts = [] for i, s in enumerate(symmetries): if timer is not None: - irt = timer.execute_timed_function(GetIRT, structure, s, timer=timer) + irt = timer.execute_timed_function(GetIRT, structure, s) else: irt = GetIRT(structure, s, timer=timer) irts.append(irt) diff --git a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py index 9c67f0a1..44c49f71 100644 --- a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py +++ b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py @@ -38,7 +38,7 @@ def test_phonons_finite_displacements(supercell, debug=False): # Get the dynamical matrix using finite displacements dyn = CC.Phonons.compute_phonons_finite_displacements(struct, calc, - supercell=supercell) + supercell=supercell, use_symmetries=False) # Compute the dynamical matrix using the symmetrized dyn2 = CC.Phonons.compute_phonons_finite_displacements_sym(struct, calc, From b4d02ed30dded0ad7fb86808f47b337c13e847ae Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 15 Feb 2023 12:00:44 +0100 Subject: [PATCH 096/204] boh --- cellconstructor/Phonons.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 71e45f73..c654c70e 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4643,8 +4643,10 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= if debug: print("Getting symmetry equivalent atoms") - - irts = symmetries.get_symmetry_equivalent_atoms(symm, super_structure, timer=timer) + if timer is not None: + irts = timer.execute_timed_function(symmetries.get_symmetry_equivalent_atoms, symm, super_structure) + else: + irts = symmetries.get_symmetry_equivalent_atoms(symm, super_structure, timer=timer) #irts = [] #for i, s in enumerate(symm): # if timer is not None: From c74267f1ca998204d4ac345fe3231d6286a77545 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 15 Feb 2023 12:48:18 +0100 Subject: [PATCH 097/204] Speedup on the ApplySymmetryToVector function --- cellconstructor/Phonons.py | 1 + cellconstructor/Settings.py | 34 +- cellconstructor/Timer.py | 29 +- cellconstructor/symmetries.py | 18 +- tests/TestStrainConfiguration/strained_dyn | 1394 ++++++++++---------- 5 files changed, 758 insertions(+), 718 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index c654c70e..95555c47 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -4721,6 +4721,7 @@ def compute_force(indices): fc_aux_basis = np.zeros((nat3, nat3), dtype = np.double) # Compute the auxiliary force basis + # This could exploit parallelization to speedup the calculation for index, gen in enumerate(generators): # Get the symmetry operation current_sym = symm[gen["sym_index"]] diff --git a/cellconstructor/Settings.py b/cellconstructor/Settings.py index fbd5234a..929cb210 100644 --- a/cellconstructor/Settings.py +++ b/cellconstructor/Settings.py @@ -3,6 +3,8 @@ This file keeps in mind common settings that needs to be initialized once. """ import numpy as np +import time +import inspect # The parallelization setup __PARALLEL_TYPE__ = "serial" @@ -154,7 +156,7 @@ def GetNProc(): return __NPROC__ -def GoParallel(function, list_of_inputs, reduce_op = None): +def GoParallel(function, list_of_inputs, reduce_op = None, timer=None): """ GO PARALLEL =========== @@ -190,6 +192,7 @@ def GoParallel(function, list_of_inputs, reduce_op = None): raise NotImplementedError("Error, reduction '{}' not implemented.".format(reduce_op)) # Here we create the poll manually + t1 = time.time() n_proc = GetNProc() rank = get_rank() @@ -209,6 +212,10 @@ def GoParallel(function, list_of_inputs, reduce_op = None): end = start + n_per_proc computing_list = list_of_inputs[start:end] + t2 = time.time() + + if timer is not None: + timer.add_timer("broadcast", t2 - t1) # old version #computing_list = [] @@ -219,21 +226,33 @@ def GoParallel(function, list_of_inputs, reduce_op = None): #print("Rank {} is computing {} elements".format(rank, len(computing_list))) #all_print("Computing:", computing_list) + + kwargs = {} + # Check if function accepts a timer + cmp_timer = None + if "timer" in inspect.getargspec(function).args and timer is not None: + cmp_timer = timer.spawn_child() + kwargs["timer"] = cmp_timer # Perform the reduction if reduce_op == "+": result = 0 for x in computing_list: - result += function(x) + result += function(x, **kwargs) elif reduce_op == "*": result = 1 for x in computing_list: - result *= function(x) + result *= function(x, **kwargs) else: result = [] for x in computing_list: - result.append(function(x)) + result.append(function(x, **kwargs)) + + t3 = time.time() + + if timer is not None: + timer.add_timer("compute", t3 - t2, timer=cmp_timer) # If a reduction must be done, return if reduce_op is not None: @@ -255,6 +274,10 @@ def GoParallel(function, list_of_inputs, reduce_op = None): elif reduce_op == "*": for i in range(1,len(results)): result*= results[i] + + t4 = time.time() + if timer is not None: + timer.add_timer("reduce", t4 - t3) #np.savetxt("result_{}_total.dat".format(rank), result) @@ -265,6 +288,9 @@ def GoParallel(function, list_of_inputs, reduce_op = None): comm = mpi4py.MPI.COMM_WORLD results = comm.allgather(result) + t4 = time.time() + if timer is not None: + timer.add_timer("collect", t4 - t3) # Flatten the list result = [item for sublist in results for item in sublist] diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index f350df34..c58efdd3 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -48,6 +48,9 @@ def add_timer(self, name, value, timer=None): self.timed_subroutines[name]["time"] = 0 self.timed_subroutines[name]["counts"] = 0 + def spawn_child(self): + """Spawn a child timer.""" + return Timer(active=self.active, print_each=self.print_each, level=self.level+1) def execute_timed_function(self, function, *args, **kwargs): """ @@ -63,7 +66,7 @@ def execute_timed_function(self, function, *args, **kwargs): if function.__name__ in self.timed_subroutines: new_timer = self.timed_subroutines[function.__name__]["timer"] else: - new_timer = Timer(active=True, print_each=self.print_each, level=self.level+1) + new_timer = self.spawn_child() ret = function(*args, timer=new_timer,**kwargs) else: ret = function(*args, **kwargs) @@ -76,14 +79,26 @@ def execute_timed_function(self, function, *args, **kwargs): - def print_report(self): + def print_report(self, master_level=0, is_master=False): """ - Print the report on timing for each function. + Print the report on timing for each timer and subtimer contained. + + Parameters + ---------- + master_level: int + The level of the master timer. This is used to print the correct indentation. + is_master: bool + If True, ignore the master_level keyword and assume this timer is the master. + This is equivalent to setting master_level = self.level """ + if is_master: + master_level = self.level + + level = self.level - master_level - prefix = " "*4*self.level + prefix = " "*4*level - if self.level == 0: + if level == 0: print("\n\n" + "="*24 + "\n" + " "*8 + "TIMER REPORT" + " "*8 + "\n" + "="*24 + "\n") for name in self.timed_subroutines: @@ -98,11 +113,11 @@ def print_report(self): print("{}Average of {} s per call".format(prefix, self.timed_subroutines[name]["time"] / self.timed_subroutines[name]["counts"])) if self.timed_subroutines[name]["timer"] is not None: print("{}Subroutine report:".format(prefix)) - self.timed_subroutines[name]["timer"].print_report() + self.timed_subroutines[name]["timer"].print_report(master_level=master_level) print() - if self.level == 0: + if level == 0: print() print(" END OF TIMER REPORT ") print("=====================") diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 6919e35e..2744312c 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -1821,15 +1821,13 @@ def ApplySymmetryToVector(symmetry, vector, unit_cell, irt): nat, dumb = np.shape(vector) work = np.zeros( (nat, 3)) sym = symmetry[:, :3] - - for i in range(nat): - # Pass to crystalline coordinates - v1 = Methods.covariant_coordinates(unit_cell, vector[i, :]) - # Apply the symmetry - w1 = sym.dot(v1) - # Return in cartesian coordinates - work[irt[i], :] = np.einsum("ab,a", unit_cell, w1) - + + v1 = Methods.covariant_coordinates(unit_cell, vector) + w1 = sym.dot(v1.T).T + + # Return in cartesian coordinates + work[irt[:], :] = w1.dot(unit_cell)# unit_cell.T.dot(w1) #np.einsum("ab,a", unit_cell, w1) + return work def ApplySymmetriesToVector(symmetries, vector, unit_cell, irts): @@ -2949,7 +2947,7 @@ def get_symmetry_equivalent_atoms(symmetries, structure, 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0.000000 0.000000 0.000000 0.000000 ) +( -0.338635 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.301191 0.000000 0.017342 0.000000 0.069092 0.000000 ) ( -0.301191 0.000000 -0.017342 0.000000 -0.069092 0.000000 ) -( 0.305440 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.126386 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.338635 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.305440 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.126386 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.338635 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.290653 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) ( 0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) freq ( 6) = 4.65916041 [THz] = 155.41284058 [cm-1] ( -0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) -( 0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) -( 0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) -( -0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) +( -0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) +( -0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) +( 0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) ( -0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) ( -0.000000 0.000000 -0.043691 0.000000 -0.347361 0.000000 ) ( -0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) -( 0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) +( -0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) ( -0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) ( 0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) freq ( 7) = 6.03591072 [THz] = 201.33628095 [cm-1] -( 0.305036 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.315550 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.136548 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.302481 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.136548 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.302481 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.296555 0.000000 0.062886 0.000000 -0.081985 0.000000 ) ( -0.296555 0.000000 -0.062886 0.000000 0.081985 0.000000 ) -( -0.305036 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.315550 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.136548 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.302481 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.305036 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.315550 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.136548 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.302481 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) ( 0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) freq ( 8) = 6.15949351 [THz] = 205.45855860 [cm-1] ( 0.000000 0.000000 0.203150 0.000000 0.219537 0.000000 ) -( 0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) -( 0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) +( -0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) +( -0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) ( -0.000000 0.000000 -0.209804 0.000000 -0.243059 0.000000 ) ( 0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) ( -0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) -( -0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) -( -0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) -( -0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) -( 0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) +( 0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) +( 0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) +( 0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) +( -0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) ( -0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) ( 0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) freq ( 9) = 6.29096533 [THz] = 209.84398575 [cm-1] ( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.336051 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.336051 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) ( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) -( -0.358540 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.113174 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.133490 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.358540 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.113174 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.133490 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.301790 0.000000 -0.122269 0.000000 -0.088986 0.000000 ) ( 0.301790 0.000000 0.122269 0.000000 0.088986 0.000000 ) @@ -738,30 +738,30 @@ Basis vectors ( 0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) freq ( 11) = 8.28300944 [THz] = 276.29141531 [cm-1] ( -0.000000 0.000000 0.338439 0.000000 -0.044008 0.000000 ) -( 0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) -( -0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) +( -0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) +( 0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) ( 0.000000 0.000000 -0.345335 0.000000 0.006237 0.000000 ) ( 0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) ( -0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) -( 0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) +( -0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) ( -0.000000 0.000000 0.194825 0.000000 0.047214 0.000000 ) ( -0.000000 0.000000 0.343457 0.000000 0.016680 0.000000 ) -( -0.000000 0.000000 -0.345335 0.000000 -0.006237 0.000000 ) +( 0.000000 0.000000 -0.345335 0.000000 -0.006237 0.000000 ) ( 0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) ( -0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) freq ( 12) = 8.43189918 [THz] = 281.25784182 [cm-1] -( -0.000000 0.000000 -0.229760 0.000000 0.213402 0.000000 ) -( 0.000000 0.000000 -0.281970 0.000000 0.221619 0.000000 ) -( 0.000000 0.000000 -0.166741 0.000000 0.115050 0.000000 ) -( -0.000000 0.000000 0.236152 0.000000 -0.212913 0.000000 ) -( -0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) -( 0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) -( 0.000000 0.000000 0.229760 0.000000 0.213402 0.000000 ) -( 0.000000 0.000000 0.281970 0.000000 0.221619 0.000000 ) -( 0.000000 0.000000 0.166741 0.000000 0.115050 0.000000 ) -( 0.000000 0.000000 -0.236152 0.000000 -0.212913 0.000000 ) -( 0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) -( -0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) +( -0.000000 0.000000 0.229760 0.000000 -0.213402 0.000000 ) +( -0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) +( 0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) +( 0.000000 0.000000 -0.236152 0.000000 0.212913 0.000000 ) +( 0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) +( -0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) +( -0.000000 0.000000 -0.229760 0.000000 -0.213402 0.000000 ) +( -0.000000 0.000000 -0.281970 0.000000 -0.221619 0.000000 ) +( -0.000000 0.000000 -0.166741 0.000000 -0.115050 0.000000 ) +( 0.000000 0.000000 0.236152 0.000000 0.212913 0.000000 ) +( -0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) +( 0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) freq ( 13) = 15.52715504 [THz] = 517.93006796 [cm-1] ( 0.003319 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.136710 0.000000 -0.000000 0.000000 0.000000 0.000000 ) @@ -785,7 +785,7 @@ Basis vectors ( -0.000000 0.000000 0.006657 0.000000 -0.008034 0.000000 ) ( -0.000000 0.000000 -0.432968 0.000000 -0.015983 0.000000 ) ( 0.000000 0.000000 0.143749 0.000000 0.426045 0.000000 ) -( -0.000000 0.000000 -0.004900 0.000000 0.011633 0.000000 ) +( 0.000000 0.000000 -0.004900 0.000000 0.011633 0.000000 ) ( 0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) ( -0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) freq ( 15) = 15.80580280 [THz] = 527.22475550 [cm-1] @@ -802,7 +802,7 @@ Basis vectors ( 0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) ( 0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) freq ( 16) = 16.34770861 [THz] = 545.30078498 [cm-1] -( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.007401 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.375543 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.009605 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.005927 0.000000 0.000000 0.000000 0.000000 0.000000 ) @@ -811,98 +811,98 @@ Basis vectors ( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.375543 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.009605 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.005927 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.005927 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) freq ( 17) = 17.38212592 [THz] = 579.80522742 [cm-1] -( 0.000000 0.000000 0.006663 0.000000 0.018085 0.000000 ) -( -0.000000 0.000000 -0.408134 0.000000 0.010473 0.000000 ) -( -0.000000 0.000000 0.163504 0.000000 -0.439667 0.000000 ) -( 0.000000 0.000000 -0.029278 0.000000 -0.015379 0.000000 ) -( 0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) -( -0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) -( -0.000000 0.000000 -0.006663 0.000000 0.018085 0.000000 ) -( -0.000000 0.000000 0.408134 0.000000 0.010473 0.000000 ) -( 0.000000 0.000000 -0.163504 0.000000 -0.439667 0.000000 ) -( -0.000000 0.000000 0.029278 0.000000 -0.015379 0.000000 ) -( -0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) -( 0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) +( 0.000000 0.000000 -0.006663 0.000000 -0.018085 0.000000 ) +( 0.000000 0.000000 0.408134 0.000000 -0.010473 0.000000 ) +( -0.000000 0.000000 -0.163504 0.000000 0.439667 0.000000 ) +( 0.000000 0.000000 0.029278 0.000000 0.015379 0.000000 ) +( -0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) +( 0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) +( 0.000000 0.000000 0.006663 0.000000 -0.018085 0.000000 ) +( 0.000000 0.000000 -0.408134 0.000000 -0.010473 0.000000 ) +( -0.000000 0.000000 0.163504 0.000000 0.439667 0.000000 ) +( 0.000000 0.000000 -0.029278 0.000000 0.015379 0.000000 ) +( 0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) +( -0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) freq ( 18) = 18.97560951 [THz] = 632.95811128 [cm-1] ( -0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.643317 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.123298 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) ( -0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) -( 0.026207 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.643317 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.026207 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.643317 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.015257 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) ( 0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) freq ( 19) = 21.12523228 [THz] = 704.66179829 [cm-1] -( 0.013094 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.085920 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.044091 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.028235 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.013094 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.085920 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.044091 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.028235 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.234005 0.000000 -0.179515 0.000000 0.397327 0.000000 ) ( -0.234005 0.000000 0.179515 0.000000 -0.397327 0.000000 ) -( -0.013094 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.085920 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.044091 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.028235 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.013094 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.085920 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.044091 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.028235 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.234005 0.000000 0.179515 0.000000 0.397327 0.000000 ) ( 0.234005 0.000000 -0.179515 0.000000 -0.397327 0.000000 ) freq ( 20) = 21.48012875 [THz] = 716.49986854 [cm-1] -( 0.000000 0.000000 0.023138 0.000000 0.023077 0.000000 ) -( 0.000000 0.000000 -0.258260 0.000000 0.021831 0.000000 ) -( -0.000000 0.000000 0.110150 0.000000 -0.197757 0.000000 ) -( 0.000000 0.000000 0.012521 0.000000 0.033285 0.000000 ) -( -0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) -( 0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) -( -0.000000 0.000000 -0.023138 0.000000 0.023077 0.000000 ) -( -0.000000 0.000000 0.258260 0.000000 0.021831 0.000000 ) -( 0.000000 0.000000 -0.110150 0.000000 -0.197757 0.000000 ) -( -0.000000 0.000000 -0.012521 0.000000 0.033285 0.000000 ) -( 0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) -( -0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) +( 0.000000 0.000000 -0.023138 0.000000 -0.023077 0.000000 ) +( 0.000000 0.000000 0.258260 0.000000 -0.021831 0.000000 ) +( -0.000000 0.000000 -0.110150 0.000000 0.197757 0.000000 ) +( 0.000000 0.000000 -0.012521 0.000000 -0.033285 0.000000 ) +( 0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) +( -0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) +( -0.000000 0.000000 0.023138 0.000000 -0.023077 0.000000 ) +( -0.000000 0.000000 -0.258260 0.000000 -0.021831 0.000000 ) +( 0.000000 0.000000 0.110150 0.000000 0.197757 0.000000 ) +( -0.000000 0.000000 0.012521 0.000000 -0.033285 0.000000 ) +( -0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) +( 0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) freq ( 21) = 23.22408051 [THz] = 774.67182954 [cm-1] -( -0.005428 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.451089 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.300552 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.000234 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.005428 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.451089 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.300552 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.000234 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.034054 0.000000 -0.186115 0.000000 -0.259385 0.000000 ) ( -0.034054 0.000000 0.186115 0.000000 0.259385 0.000000 ) -( -0.005428 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.451089 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.300552 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.000234 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.005428 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.451089 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.300552 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.000234 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.034054 0.000000 -0.186115 0.000000 0.259385 0.000000 ) ( -0.034054 0.000000 0.186115 0.000000 -0.259385 0.000000 ) freq ( 22) = 23.36210667 [THz] = 779.27588592 [cm-1] -( -0.000000 0.000000 0.018519 0.000000 0.017965 0.000000 ) -( 0.000000 0.000000 -0.267387 0.000000 0.025126 0.000000 ) -( -0.000000 0.000000 0.103166 0.000000 -0.181808 0.000000 ) -( -0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) -( -0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) -( 0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) -( -0.000000 0.000000 0.018519 0.000000 -0.017965 0.000000 ) -( 0.000000 0.000000 -0.267387 0.000000 -0.025126 0.000000 ) -( -0.000000 0.000000 0.103166 0.000000 0.181808 0.000000 ) -( 0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) -( -0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) -( 0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) +( -0.000000 0.000000 -0.018519 0.000000 -0.017965 0.000000 ) +( 0.000000 0.000000 0.267387 0.000000 -0.025126 0.000000 ) +( -0.000000 0.000000 -0.103166 0.000000 0.181808 0.000000 ) +( 0.000000 0.000000 -0.024217 0.000000 -0.033709 0.000000 ) +( 0.013518 0.000000 0.257005 0.000000 0.353071 0.000000 ) +( -0.013518 0.000000 0.257005 0.000000 0.353071 0.000000 ) +( 0.000000 0.000000 -0.018519 0.000000 0.017965 0.000000 ) +( 0.000000 0.000000 0.267387 0.000000 0.025126 0.000000 ) +( -0.000000 0.000000 -0.103166 0.000000 -0.181808 0.000000 ) +( 0.000000 0.000000 -0.024217 0.000000 0.033709 0.000000 ) +( 0.013518 0.000000 0.257005 0.000000 -0.353071 0.000000 ) +( -0.013518 0.000000 0.257005 0.000000 -0.353071 0.000000 ) freq ( 23) = 23.82111353 [THz] = 794.58670445 [cm-1] -( 0.033391 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.247417 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.503562 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.010494 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.033391 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.247417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.503562 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.010494 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.066182 0.000000 -0.245304 0.000000 -0.165645 0.000000 ) ( -0.066182 0.000000 0.245304 0.000000 0.165645 0.000000 ) -( -0.033391 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.247417 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.503562 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.010494 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.033391 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.247417 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.503562 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.010494 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.066182 0.000000 0.245304 0.000000 -0.165645 0.000000 ) ( 0.066182 0.000000 -0.245304 0.000000 0.165645 0.000000 ) freq ( 24) = 24.61305360 [THz] = 821.00297787 [cm-1] @@ -919,29 +919,29 @@ Basis vectors ( 0.107892 0.000000 0.176896 0.000000 0.114270 0.000000 ) ( 0.107892 0.000000 -0.176896 0.000000 -0.114270 0.000000 ) freq ( 25) = 32.09428546 [THz] = 1070.54997601 [cm-1] -( -0.000000 0.000000 -0.035654 0.000000 0.024948 0.000000 ) -( 0.000000 0.000000 0.496236 0.000000 0.024837 0.000000 ) -( -0.000000 0.000000 0.120098 0.000000 -0.436907 0.000000 ) -( 0.000000 0.000000 -0.003481 0.000000 0.011802 0.000000 ) -( 0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) -( -0.103578 0.000000 0.069539 0.000000 -0.085583 0.000000 ) -( -0.000000 0.000000 0.035654 0.000000 0.024948 0.000000 ) -( 0.000000 0.000000 -0.496236 0.000000 0.024837 0.000000 ) -( 0.000000 0.000000 -0.120098 0.000000 -0.436907 0.000000 ) -( -0.000000 0.000000 0.003481 0.000000 0.011802 0.000000 ) -( -0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) -( 0.103578 0.000000 -0.069539 0.000000 -0.085583 0.000000 ) +( -0.000000 0.000000 0.035654 0.000000 -0.024948 0.000000 ) +( -0.000000 0.000000 -0.496236 0.000000 -0.024837 0.000000 ) +( 0.000000 0.000000 -0.120098 0.000000 0.436907 0.000000 ) +( -0.000000 0.000000 0.003481 0.000000 -0.011802 0.000000 ) +( -0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) +( 0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) +( -0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) +( -0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) +( 0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) +( -0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) +( 0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) +( -0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) freq ( 26) = 32.55854203 [THz] = 1086.03590588 [cm-1] ( -0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) -( 0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) +( -0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) ( 0.000000 0.000000 -0.103721 0.000000 0.347526 0.000000 ) -( 0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) +( -0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) -( 0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) -( 0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) +( -0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) +( -0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) ( 0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) -( 0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) +( -0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) freq ( 27) = 34.33677276 [THz] = 1145.35128984 [cm-1] @@ -952,72 +952,72 @@ Basis vectors ( -0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( -0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) -( -0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) -( -0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) -( 0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) +( 0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) +( 0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) +( -0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) freq ( 28) = 34.43427982 [THz] = 1148.60377497 [cm-1] ( -0.000000 0.000000 -0.002777 0.000000 0.003396 0.000000 ) -( 0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) -( 0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) +( -0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) +( -0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) ( -0.000000 0.000000 0.031764 0.000000 -0.019397 0.000000 ) ( -0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) ( 0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) ( -0.000000 0.000000 0.002777 0.000000 0.003396 0.000000 ) -( 0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) -( 0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) -( -0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) +( -0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) +( -0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) +( 0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) ( 0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) ( -0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) freq ( 29) = 58.49309377 [THz] = 1951.11931058 [cm-1] -( 0.000000 0.000000 -0.000385 0.000000 -0.044914 0.000000 ) -( 0.000000 0.000000 -0.004574 0.000000 0.685508 0.000000 ) -( 0.000000 0.000000 -0.037283 0.000000 -0.020274 0.000000 ) -( -0.000000 0.000000 -0.006725 0.000000 0.007763 0.000000 ) -( -0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) -( 0.088782 0.000000 0.061276 0.000000 -0.037816 0.000000 ) -( 0.000000 0.000000 0.000385 0.000000 -0.044914 0.000000 ) -( 0.000000 0.000000 0.004574 0.000000 0.685508 0.000000 ) -( -0.000000 0.000000 0.037283 0.000000 -0.020274 0.000000 ) -( -0.000000 0.000000 0.006725 0.000000 0.007763 0.000000 ) -( 0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) -( -0.088782 0.000000 -0.061276 0.000000 -0.037816 0.000000 ) +( 0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) +( 0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) +( 0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) +( -0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) +( 0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) +( -0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) +( 0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) +( 0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) +( -0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) +( -0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) +( -0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) +( 0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) freq ( 30) = 58.64595875 [THz] = 1956.21833687 [cm-1] ( 0.000000 0.000000 0.038621 0.000000 0.009281 0.000000 ) -( -0.000000 0.000000 -0.029768 0.000000 0.049879 0.000000 ) +( 0.000000 0.000000 -0.029768 0.000000 0.049879 0.000000 ) ( 0.000000 0.000000 -0.559468 0.000000 -0.148460 0.000000 ) ( -0.000000 0.000000 0.018040 0.000000 -0.013870 0.000000 ) ( 0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) ( -0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) -( -0.000000 0.000000 0.038621 0.000000 -0.009281 0.000000 ) -( -0.000000 0.000000 -0.029768 0.000000 -0.049879 0.000000 ) +( 0.000000 0.000000 0.038621 0.000000 -0.009281 0.000000 ) +( 0.000000 0.000000 -0.029768 0.000000 -0.049879 0.000000 ) ( -0.000000 0.000000 -0.559468 0.000000 0.148460 0.000000 ) -( 0.000000 0.000000 0.018040 0.000000 0.013870 0.000000 ) +( -0.000000 0.000000 0.018040 0.000000 0.013870 0.000000 ) ( 0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) ( -0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) freq ( 31) = 59.18441210 [THz] = 1974.17920491 [cm-1] -( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.057236 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.003846 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.003416 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.057236 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) -( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.003846 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.003416 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.057236 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) freq ( 32) = 59.64579843 [THz] = 1989.56939401 [cm-1] -( 0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.004387 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.015191 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.055912 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) ( 0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) -( -0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.004387 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.015191 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.055912 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) @@ -1025,53 +1025,53 @@ Basis vectors freq ( 33) = 61.28050278 [THz] = 2044.09725399 [cm-1] ( -0.000000 0.000000 -0.043022 0.000000 -0.019555 0.000000 ) ( -0.000000 0.000000 0.011017 0.000000 0.020659 0.000000 ) -( 0.000000 0.000000 0.669201 0.000000 0.219427 0.000000 ) +( -0.000000 0.000000 0.669201 0.000000 0.219427 0.000000 ) ( 0.000000 0.000000 0.002372 0.000000 0.002514 0.000000 ) ( -0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) ( 0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) -( -0.000000 0.000000 0.043022 0.000000 -0.019555 0.000000 ) +( 0.000000 0.000000 0.043022 0.000000 -0.019555 0.000000 ) ( -0.000000 0.000000 -0.011017 0.000000 0.020659 0.000000 ) -( -0.000000 0.000000 -0.669201 0.000000 0.219427 0.000000 ) -( 0.000000 0.000000 -0.002372 0.000000 0.002514 0.000000 ) +( 0.000000 0.000000 -0.669201 0.000000 0.219427 0.000000 ) +( -0.000000 0.000000 -0.002372 0.000000 0.002514 0.000000 ) ( 0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) ( -0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) freq ( 34) = 63.16500883 [THz] = 2106.95760040 [cm-1] -( -0.000000 0.000000 0.001416 0.000000 0.045005 0.000000 ) -( -0.000000 0.000000 -0.005022 0.000000 -0.703766 0.000000 ) -( -0.000000 0.000000 -0.015560 0.000000 -0.013643 0.000000 ) -( 0.000000 0.000000 0.003291 0.000000 -0.001095 0.000000 ) -( 0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) -( -0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) -( 0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) -( -0.000000 0.000000 -0.005022 0.000000 0.703766 0.000000 ) -( -0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) -( 0.000000 0.000000 0.003291 0.000000 0.001095 0.000000 ) -( 0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) -( -0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) +( -0.000000 0.000000 -0.001416 0.000000 -0.045005 0.000000 ) +( -0.000000 0.000000 0.005022 0.000000 0.703766 0.000000 ) +( -0.000000 0.000000 0.015560 0.000000 0.013643 0.000000 ) +( 0.000000 0.000000 -0.003291 0.000000 0.001095 0.000000 ) +( -0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) +( 0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) +( 0.000000 0.000000 -0.001416 0.000000 0.045005 0.000000 ) +( -0.000000 0.000000 0.005022 0.000000 -0.703766 0.000000 ) +( 0.000000 0.000000 0.015560 0.000000 -0.013643 0.000000 ) +( -0.000000 0.000000 -0.003291 0.000000 -0.001095 0.000000 ) +( -0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) +( 0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) freq ( 35) = 63.58360137 [THz] = 2120.92034271 [cm-1] -( 0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) -( 0.000000 0.000000 0.020599 0.000000 -0.158729 0.000000 ) -( 0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) -( -0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) -( -0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) -( 0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) -( 0.000000 0.000000 -0.000415 0.000000 0.010914 0.000000 ) -( 0.000000 0.000000 -0.020599 0.000000 -0.158729 0.000000 ) -( -0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) -( -0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) -( 0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) -( -0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) +( 0.000000 0.000000 -0.000415 0.000000 -0.010914 0.000000 ) +( 0.000000 0.000000 -0.020599 0.000000 0.158729 0.000000 ) +( -0.000000 0.000000 -0.004820 0.000000 0.005043 0.000000 ) +( -0.000000 0.000000 0.030334 0.000000 -0.019763 0.000000 ) +( 0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) +( -0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) +( 0.000000 0.000000 0.000415 0.000000 -0.010914 0.000000 ) +( 0.000000 0.000000 0.020599 0.000000 0.158729 0.000000 ) +( 0.000000 0.000000 0.004820 0.000000 0.005043 0.000000 ) +( -0.000000 0.000000 -0.030334 0.000000 -0.019763 0.000000 ) +( -0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) +( 0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) freq ( 36) = 65.67178765 [THz] = 2190.57472950 [cm-1] -( -0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) -( -0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) -( 0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) -( 0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) -( -0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) -( 0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) -( -0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) -( -0.000000 0.000000 0.012953 0.000000 0.011116 0.000000 ) -( 0.000000 0.000000 -0.369990 0.000000 0.144128 0.000000 ) -( 0.000000 0.000000 -0.024431 0.000000 -0.017416 0.000000 ) -( -0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) -( 0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) +( -0.000000 0.000000 -0.022668 0.000000 -0.009602 0.000000 ) +( -0.000000 0.000000 -0.012953 0.000000 0.011116 0.000000 ) +( -0.000000 0.000000 0.369990 0.000000 0.144128 0.000000 ) +( 0.000000 0.000000 0.024431 0.000000 -0.017416 0.000000 ) +( 0.338616 0.000000 -0.192504 0.000000 0.136199 0.000000 ) +( -0.338616 0.000000 -0.192504 0.000000 0.136199 0.000000 ) +( -0.000000 0.000000 -0.022668 0.000000 0.009602 0.000000 ) +( -0.000000 0.000000 -0.012953 0.000000 -0.011116 0.000000 ) +( -0.000000 0.000000 0.369990 0.000000 -0.144128 0.000000 ) +( 0.000000 0.000000 0.024431 0.000000 0.017416 0.000000 ) +( 0.338616 0.000000 -0.192504 0.000000 -0.136199 0.000000 ) +( -0.338616 0.000000 -0.192504 0.000000 -0.136199 0.000000 ) *************************************************************************** From 4e14185cfe699125f5e2e122fe32505b1b5bd3a1 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 16 Feb 2023 11:26:49 +0100 Subject: [PATCH 098/204] Now the timer can save the report --- cellconstructor/Timer.py | 86 ++++++++++++++++++++++++++++++++++------ 1 file changed, 74 insertions(+), 12 deletions(-) diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index c58efdd3..0f0315d5 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -2,10 +2,44 @@ import numpy as np import cellconstructor as CC, cellconstructor.Settings from cellconstructor.Settings import ParallelPrint as print +import inspect +import json + + +# Recursively transform a class into a dictionary +def to_dict(obj): + if isinstance(obj, dict): + return {k: to_dict(v) for k, v in obj.items()} + elif hasattr(obj, '__dict__'): + return to_dict(obj.__dict__) + elif isinstance(obj, list): + return [to_dict(elem) for elem in obj] + else: + return obj + +# Recursively transform a dictionary into the timer object +def to_timer(dict): + if "timed_subroutines" in dict: + for name in dict["timed_subroutines"]: + if dict["timed_subroutines"][name]["timer"] is not None: + dict["timed_subroutines"][name]["timer"] = to_timer(dict["timed_subroutines"][name]["timer"]) + + timer = Timer() + timer.__dict__.update(dict) + return timer + return dict -class Timer: +def load_json(filename): + """ + Load a timer object from a json file + """ + with open(filename, "r") as f: + my_dyct = json.load(f) + return to_timer(my_dyct) + +class Timer: def __init__(self, active=False, print_each=None, level=0): """ This class is used to time functions over several repeats @@ -52,7 +86,7 @@ def spawn_child(self): """Spawn a child timer.""" return Timer(active=self.active, print_each=self.print_each, level=self.level+1) - def execute_timed_function(self, function, *args, **kwargs): + def execute_timed_function(self, function, *args, override_name="", **kwargs): """ Execute the function with the given arguments and keyword arguments and time it. This method returns whatever is returned by the function @@ -62,24 +96,42 @@ def execute_timed_function(self, function, *args, **kwargs): # Check if the function accept the "timer" keyword argument new_timer = None - if "timer" in function.__code__.co_varnames and not "timer" in kwargs: - if function.__name__ in self.timed_subroutines: - new_timer = self.timed_subroutines[function.__name__]["timer"] + func_name = override_name + isfunction = inspect.isfunction(function) or inspect.ismethod(function) + if isfunction: + if not func_name: + func_name = function.__name__ + if "timer" in inspect.getargspec(function).args and not "timer" in kwargs: + if func_name in self.timed_subroutines: + new_timer = self.timed_subroutines[func_name]["timer"] + else: + new_timer = self.spawn_child() + ret = function(*args, timer=new_timer,**kwargs) else: - new_timer = self.spawn_child() - ret = function(*args, timer=new_timer,**kwargs) + ret = function(*args, **kwargs) else: + assert callable(function), "The function argument must be a function or a callable object, got: {}".format(type(function)) ret = function(*args, **kwargs) + if not func_name: + func_name = function.__class__.__name__ t2 = time.time() - self.add_timer(function.__name__, t2-t1, new_timer) + + self.add_timer(func_name, t2-t1, new_timer) return ret else: return function(*args, **kwargs) + def save_json(self, filename): + """ + Save the timing data to a file in json format + """ + # save all the dictionary of this function as a json file + with open(filename, "w") as f: + my_dyct = to_dict(self) + json.dump(my_dyct, f, indent=4) - - def print_report(self, master_level=0, is_master=False): + def print_report(self, master_level=0, is_master=False, verbosity_limit=0.05): """ Print the report on timing for each timer and subtimer contained. @@ -90,6 +142,10 @@ def print_report(self, master_level=0, is_master=False): is_master: bool If True, ignore the master_level keyword and assume this timer is the master. This is equivalent to setting master_level = self.level + verbosity_limit: float + The minimum percentage of time occupied by each function above which the function is printed. + This is used to avoid printing too many functions that are not relevant. + Put 0 to print all functions. """ if is_master: master_level = self.level @@ -99,10 +155,16 @@ def print_report(self, master_level=0, is_master=False): prefix = " "*4*level if level == 0: - print("\n\n" + "="*24 + "\n" + " "*8 + "TIMER REPORT" + " "*8 + "\n" + "="*24 + "\n") + print("\n\n" + "="*24 + "\n" + " "*6 + "TIMER REPORT" + " "*6 + "\n" + "="*24 + "\n") + print("Threshold for printing: {:d} %".format(int(verbosity_limit*100))) + print() + + total_time = sum([self.timed_subroutines[name]["time"] for name in self.timed_subroutines]) for name in self.timed_subroutines: tt = self.timed_subroutines[name]["time"] + if tt / total_time < verbosity_limit: + continue hours = int(tt) // 3600 tt -= hours * 3600 minutes = int(tt) // 60 @@ -113,7 +175,7 @@ def print_report(self, master_level=0, is_master=False): print("{}Average of {} s per call".format(prefix, self.timed_subroutines[name]["time"] / self.timed_subroutines[name]["counts"])) if self.timed_subroutines[name]["timer"] is not None: print("{}Subroutine report:".format(prefix)) - self.timed_subroutines[name]["timer"].print_report(master_level=master_level) + self.timed_subroutines[name]["timer"].print_report(master_level=master_level, verbosity_limit=verbosity_limit) print() From f064d868e7304bb0eb93b0a820a0202abc625a1c Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 16 Feb 2023 12:38:25 +0100 Subject: [PATCH 099/204] Fixed an error of the timer with mixed function --- cellconstructor/Timer.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Timer.py b/cellconstructor/Timer.py index 0f0315d5..c0fbccc4 100644 --- a/cellconstructor/Timer.py +++ b/cellconstructor/Timer.py @@ -101,7 +101,10 @@ def execute_timed_function(self, function, *args, override_name="", **kwargs): if isfunction: if not func_name: func_name = function.__name__ - if "timer" in inspect.getargspec(function).args and not "timer" in kwargs: + + sig = inspect.signature(function) + tparam = sig.parameters.get("timer") + if tparam is not None and not "timer" in kwargs: if func_name in self.timed_subroutines: new_timer = self.timed_subroutines[func_name]["timer"] else: From ef8bc0ab224312bf8eecff289d6c17e9112ee23e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Feb 2023 11:51:35 +0100 Subject: [PATCH 100/204] Adding separator. Not sure this get_dielectric_function will work correctly. --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 79fb0018..8c441427 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3144,6 +3144,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") +#------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn , d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) From df3f78934e7718e159b5aa9d317a50bd137bd61d Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 12:42:31 +0100 Subject: [PATCH 101/204] Dielectric function, bubble calculation --- cellconstructor/Spectral.py | 95 ++++++++++++++++++++++++++++++++++++- 1 file changed, 93 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 8c441427..4ea42641 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,7 +3145,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q, dyn , d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) @@ -3157,6 +3157,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() b = atom b -> Z(b) atomic number of atom b nu = damping constant + q : ndarray(size = 3) = The q point at which compute the bubble. --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses @@ -3186,7 +3187,97 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, dyn Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) epsilon_inf = Fonon.dielectric_tensor() Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) - + #---------------------------------------------------------------- + + def compute_k(k): + # phi3 in q, k, -q - k + t1 = time.time() + phi3=tensor3.Interpolate(k,-q-k, asr = False) + t2 = time.time() + # phi2 in k + phi2_k = tensor2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) + + t3 = time.time() + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + + t4 = time.time() + + # Fortran duty ==== + tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) + + t5 = time.time() + + if verbose: + print("Time to interpolate the third order: {} s".format(t2 - t1)) + print("Time to interpolate the second order: {} s".format(t3 - t2)) + print("Time to transform the tensors: {} s".format(t4 - t3)) + print("Time to compute the bubble: {} s".format(t5 - t4)) + + return tmp_bubble + + + CC.Settings.SetupParallel() + d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # Get the phi2 in q + phi2_q = tensor2.Interpolate(q, asr = False) + d2_q = phi2_q * mm_inv_mat + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + # divide by the N_k factor + d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) + # the self-energy bubble in cartesian coord, divided by the sqare root of masses + d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) + #---------------------------------------------------------------- response1 = -(N/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value for a in range(dyn.structure.N_atoms): From f38e8b903b8d0b3f53c99c8f3aaec2afdfb484f3 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:10:41 +0100 Subject: [PATCH 102/204] Quick fix --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 4ea42641..07ea1884 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3189,7 +3189,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q, dyn Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) #---------------------------------------------------------------- - def compute_k(k): + def compute_k(k): # phi3 in q, k, -q - k t1 = time.time() phi3=tensor3.Interpolate(k,-q-k, asr = False) From a1c2c44ce871733fc3545b9164c443f6ed6d44ef Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:11:53 +0100 Subject: [PATCH 103/204] New fix --- cellconstructor/Spectral.py | 35 +++++++++++++++++------------------ 1 file changed, 17 insertions(+), 18 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 07ea1884..3808cc18 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3188,7 +3188,6 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q, dyn epsilon_inf = Fonon.dielectric_tensor() Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) #---------------------------------------------------------------- - def compute_k(k): # phi3 in q, k, -q - k t1 = time.time() @@ -3260,23 +3259,23 @@ def compute_k(k): return tmp_bubble - CC.Settings.SetupParallel() - d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") - # Get the integration points - k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() - mm_mat = np.sqrt(np.outer(m, m)) - mm_inv_mat = 1 / mm_mat - # Get the phi2 in q - phi2_q = tensor2.Interpolate(q, asr = False) - d2_q = phi2_q * mm_inv_mat - # Diagonalize the dynamical matrix in q - w2_q, pols_q = np.linalg.eigh(d2_q) - # divide by the N_k factor - d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) - # the self-energy bubble in cartesian coord, divided by the sqare root of masses - d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) + CC.Settings.SetupParallel() + d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # Get the phi2 in q + phi2_q = tensor2.Interpolate(q, asr = False) + d2_q = phi2_q * mm_inv_mat + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + # divide by the N_k factor + d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) + # the self-energy bubble in cartesian coord, divided by the sqare root of masses + d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- response1 = -(N/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value From 91e096b772a5a5182c232f385693b79f91f8281a Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:18:30 +0100 Subject: [PATCH 104/204] Fix by adding tensor3 --- cellconstructor/Spectral.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3808cc18..3ccfa72b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,8 +3145,8 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q, dyn - , d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... +def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q + , tensor3, dyn, d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ @@ -3158,6 +3158,7 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q, dyn b = atom b -> Z(b) atomic number of atom b nu = damping constant q : ndarray(size = 3) = The q point at which compute the bubble. + tensor3 : Tensor3() = The third order force constant matrix --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses From 613cb893ad1f2a6e6df9b61d784369359f8dbd29 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:29:09 +0100 Subject: [PATCH 105/204] Fix --- cellconstructor/Spectral.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3ccfa72b..de73dbd6 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3231,7 +3231,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + w_q=np.sqrt(w2_q) # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) @@ -3244,7 +3244,7 @@ def compute_k(k): t4 = time.time() # Fortran duty ==== - tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, + tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(ener,smear,static_limit,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) @@ -3261,7 +3261,7 @@ def compute_k(k): CC.Settings.SetupParallel() - d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) # dynamical matrix in q @@ -3273,6 +3273,7 @@ def compute_k(k): d2_q = phi2_q * mm_inv_mat # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) + d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") # divide by the N_k factor d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) # the self-energy bubble in cartesian coord, divided by the sqare root of masses From a7ffee507267e3a14b80c297317be90fc1917202 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:42:41 +0100 Subject: [PATCH 106/204] Another fix --- cellconstructor/Spectral.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index de73dbd6..0e694822 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3146,7 +3146,9 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, #------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q - , tensor3, dyn, d_bubble_cart, ie, ismear, ener): #skeleton function for TESTING... + , tensor3, k_grid, nsm + , dyn, d_bubble_cart, ie, ismear, smear + , ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ @@ -3159,6 +3161,8 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q nu = damping constant q : ndarray(size = 3) = The q point at which compute the bubble. tensor3 : Tensor3() = The third order force constant matrix + k_grid : list(len = 3) = The integration grid on the Brillouin zone + nsm : integer = Number of smearings to consider (default = 1) --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses @@ -3251,11 +3255,11 @@ def compute_k(k): t5 = time.time() - if verbose: - print("Time to interpolate the third order: {} s".format(t2 - t1)) - print("Time to interpolate the second order: {} s".format(t3 - t2)) - print("Time to transform the tensors: {} s".format(t4 - t3)) - print("Time to compute the bubble: {} s".format(t5 - t4)) + # if verbose: + # print("Time to interpolate the third order: {} s".format(t2 - t1)) + # print("Time to interpolate the second order: {} s".format(t3 - t2)) + # print("Time to transform the tensors: {} s".format(t4 - t3)) + # print("Time to compute the bubble: {} s".format(t5 - t4)) return tmp_bubble From c12e7e85c391a22742a5c5041b134358bfa1ce62 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:50:16 +0100 Subject: [PATCH 107/204] Fix --- cellconstructor/Spectral.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 0e694822..1c653c6f 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3146,8 +3146,8 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, #------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q - , tensor3, k_grid, nsm - , dyn, d_bubble_cart, ie, ismear, smear + , tensor3, k_grid, nsm=1, static_limit=False, T, ne + , dyn, d_bubble_cart, ie, ismear, smear, diag_approx=False , ener): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) @@ -3248,6 +3248,8 @@ def compute_k(k): t4 = time.time() # Fortran duty ==== + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(ener,smear,static_limit,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), From af075d7c0f204c51935e9a2bac553f48e1db8385 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:54:34 +0100 Subject: [PATCH 108/204] Changed order of inputs in function --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1c653c6f..e7532aa2 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3146,9 +3146,9 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, #------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q - , tensor3, k_grid, nsm=1, static_limit=False, T, ne - , dyn, d_bubble_cart, ie, ismear, smear, diag_approx=False - , ener): #skeleton function for TESTING... + , tensor3, k_grid, T, ne, ener + , dyn, d_bubble_cart, ie, ismear, smear + , diag_approx=False,, nsm=1, static_limit=False): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ From eb915f4aed211b6aa1d4df4491916cbbe52f056e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 9 Mar 2023 16:55:02 +0100 Subject: [PATCH 109/204] Fix comma --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index e7532aa2..5e9e51bf 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3148,7 +3148,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q , tensor3, k_grid, T, ne, ener , dyn, d_bubble_cart, ie, ismear, smear - , diag_approx=False,, nsm=1, static_limit=False): #skeleton function for TESTING... + , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ From e05ef671e73eee0f2c0b6ad4d916173b1ddc44d0 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 07:50:02 +0100 Subject: [PATCH 110/204] Energy and smearing --- cellconstructor/Spectral.py | 21 ++++++++++++++++++--- 1 file changed, 18 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5e9e51bf..b468582b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3147,7 +3147,7 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, #------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q , tensor3, k_grid, T, ne, ener - , dyn, d_bubble_cart, ie, ismear, smear + , dyn, d_bubble_cart, ie, ismear , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) @@ -3192,6 +3192,21 @@ def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) epsilon_inf = Fonon.dielectric_tensor() Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) + # ======================= Energy & Smearing ========================================== + # energy in input is in cm-1 + # smearing in input is in cm-1 + # converto to Ry + + # list of energies + energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM + ne=energies.shape[0] + # list of smearing + if nsm == 1 : + sm1=sm0 + sm1_id=sm0_id + smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM + smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM + # ========================================================================================== #---------------------------------------------------------------- def compute_k(k): # phi3 in q, k, -q - k @@ -3250,7 +3265,7 @@ def compute_k(k): # Fortran duty ==== # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(ener,smear,static_limit,T, + tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) @@ -3294,7 +3309,7 @@ def compute_k(k): response2 += temp response_function = response1*response2 - epsilon=epsilon_inf+4*np.pi*response_function + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? refractive_index = np.sqrt(epsilon) return 0 From b5cc7a8a94ceacaad38433bee60b99c6d0075f1b Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 07:58:49 +0100 Subject: [PATCH 111/204] Fix --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index b468582b..ba4400bb 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3146,8 +3146,8 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, #------------------------------------------------------------------------------- def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q - , tensor3, k_grid, T, ne, ener - , dyn, d_bubble_cart, ie, ismear + , tensor3, k_grid, T, ne, ener, e0 ,e1, de + , dyn, d_bubble_cart, ie, ismear, sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... # (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) From 4871983a4dbe102860051fdb3c106658c96258d2 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 08:01:08 +0100 Subject: [PATCH 112/204] Take out useless input --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ba4400bb..1b7412db 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,11 +3145,11 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(omega, epsilon_inf, N, atom_a, atom_b, nu, q +def get_dielectric_function(omega, N, atom_a, atom_b, nu, q , tensor3, k_grid, T, ne, ener, e0 ,e1, de , dyn, d_bubble_cart, ie, ismear, sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# (epsilon_inf,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: From 00abf36e23206377ee689178b334c8f82402aeeb Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 08:13:33 +0100 Subject: [PATCH 113/204] Cleaning input --- cellconstructor/Spectral.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1b7412db..7175088c 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,11 +3145,11 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(omega, N, atom_a, atom_b, nu, q +def get_dielectric_function(omega, N, nu, q , tensor3, k_grid, T, ne, ener, e0 ,e1, de , dyn, d_bubble_cart, ie, ismear, sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (epsilon_inf,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# (epsilon_inf,atom_a, atom_b,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: @@ -3163,6 +3163,8 @@ def get_dielectric_function(omega, N, atom_a, atom_b, nu, q tensor3 : Tensor3() = The third order force constant matrix k_grid : list(len = 3) = The integration grid on the Brillouin zone nsm : integer = Number of smearings to consider (default = 1) + e1, de ,e0: float = The list of energies considered (cm-1), from e0 to e1, with interval de + sm0_id, sm1_id : float = Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses From 403006a29c3a97dbc9b119d54ae3f6571b0e1f15 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 08:29:17 +0100 Subject: [PATCH 114/204] Set calculation on Gamma --- cellconstructor/Spectral.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7175088c..2c96ffd8 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,11 +3145,10 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(omega, N, nu, q - , tensor3, k_grid, T, ne, ener, e0 ,e1, de +def get_dielectric_function(tensor3, k_grid, T, ener, e0 ,e1, de , dyn, d_bubble_cart, ie, ismear, sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (epsilon_inf,atom_a, atom_b,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# (omega,N,nu,q, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: @@ -3159,7 +3158,7 @@ def get_dielectric_function(omega, N, nu, q a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() b = atom b -> Z(b) atomic number of atom b nu = damping constant - q : ndarray(size = 3) = The q point at which compute the bubble. + q : ndarray(size = 3) = The q point at which compute the bubble. <-- this id Gamma so (0,0,0) or np.zeros(3) tensor3 : Tensor3() = The third order force constant matrix k_grid : list(len = 3) = The integration grid on the Brillouin zone nsm : integer = Number of smearings to consider (default = 1) @@ -3177,6 +3176,7 @@ def get_dielectric_function(omega, N, nu, q #electric_charge = 4.803e-10 #Fr (CGS) electric_charge = 1.602176462e-19 #C (SI) epsilon = np.zeros((3,3)) + q = np.zeros(3) twopi = 2*np.pi # Prepare the tensor2 and obtain masses tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) @@ -3302,7 +3302,7 @@ def compute_k(k): # the self-energy bubble in cartesian coord, divided by the sqare root of masses d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- - response1 = -(N/Big_omega) * electric_charge**2 + response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value for a in range(dyn.structure.N_atoms): for b in range(dyn.structure.N_atoms): From e415893721597943add78d916c19575a1aa3e89e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 10 Mar 2023 15:44:58 +0100 Subject: [PATCH 115/204] Cleaning input of the dielectric function --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 2c96ffd8..ee70ddca 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,10 +3145,10 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(tensor3, k_grid, T, ener, e0 ,e1, de - , dyn, d_bubble_cart, ie, ismear, sm0, sm0_id +def get_dielectric_function(dyn, tensor3, k_grid, T, ener, e0 ,e1, de + , ie, ismear, sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (omega,N,nu,q, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# (omega,N,nu,q, d_bubble_cart, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: From 2ae4086c7645caac8197f3334027d33ba9c0e600 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 13 Mar 2023 11:47:50 +0100 Subject: [PATCH 116/204] Cleaning and using energies instead of ener --- cellconstructor/Spectral.py | 21 ++++++++------------- 1 file changed, 8 insertions(+), 13 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ee70ddca..532e7e08 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,22 +3145,21 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(dyn, tensor3, k_grid, T, ener, e0 ,e1, de - , ie, ismear, sm0, sm0_id +def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear + , sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (omega,N,nu,q, d_bubble_cart, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# (omega,N,nu,q, d_bubble_cart, ener, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: - omega = Frequency epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) - N = nº atoms a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() b = atom b -> Z(b) atomic number of atom b - nu = damping constant q : ndarray(size = 3) = The q point at which compute the bubble. <-- this id Gamma so (0,0,0) or np.zeros(3) tensor3 : Tensor3() = The third order force constant matrix k_grid : list(len = 3) = The integration grid on the Brillouin zone + T : Temperature + ener : energies nsm : integer = Number of smearings to consider (default = 1) e1, de ,e0: float = The list of energies considered (cm-1), from e0 to e1, with interval de sm0_id, sm1_id : float = Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity @@ -3274,12 +3273,6 @@ def compute_k(k): t5 = time.time() - # if verbose: - # print("Time to interpolate the third order: {} s".format(t2 - t1)) - # print("Time to interpolate the second order: {} s".format(t3 - t2)) - # print("Time to transform the tensors: {} s".format(t4 - t3)) - # print("Time to compute the bubble: {} s".format(t5 - t4)) - return tmp_bubble @@ -3304,10 +3297,12 @@ def compute_k(k): #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value + #for ie in range(len(ne)): for a in range(dyn.structure.N_atoms): for b in range(dyn.structure.N_atoms): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + # temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma response2 += temp response_function = response1*response2 From 6cf14275baf7ad4995878c23eb29ea31f7557b46 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 16 Mar 2023 16:26:00 +0100 Subject: [PATCH 117/204] Update spectral function --- cellconstructor/Spectral.py | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 532e7e08..f9fb4ade 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3297,13 +3297,13 @@ def compute_k(k): #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value - #for ie in range(len(ne)): - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp + for ie in range(ne): + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp response_function = response1*response2 epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? From acd587c8f4b4d1efcafafd92df28840826eae001 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 17 Mar 2023 08:17:52 +0100 Subject: [PATCH 118/204] Nothing new of interest, just the effective charges explicit product --- cellconstructor/Spectral.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index f9fb4ade..34cf4d20 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3300,8 +3300,10 @@ def compute_k(k): for ie in range(ne): for a in range(dyn.structure.N_atoms): for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma response2 += temp response_function = response1*response2 From 258f112c90847a7e9ac43dd24e238fb0863f0345 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 17 Mar 2023 11:40:33 +0100 Subject: [PATCH 119/204] Need to change from energies to frequencies? --- cellconstructor/Spectral.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 34cf4d20..dc0ac294 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3297,15 +3297,15 @@ def compute_k(k): #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value - for ie in range(ne): - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp + #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp response_function = response1*response2 epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? From f8caeb8e3537f3737ade5388bcd6e0ce4fe6b40c Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:05:20 +0100 Subject: [PATCH 120/204] dielectric read for epsilon_inf and effective charge --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index dc0ac294..6e42270c 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3191,7 +3191,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear M =structure.get_masses_array() #prepare the dielctric tensor of vacuum and effective charges Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) - epsilon_inf = Fonon.dielectric_tensor() + epsilon_inf = Fonon.dielectric_tensor() #(3,3) Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # ======================= Energy & Smearing ========================================== # energy in input is in cm-1 @@ -3304,11 +3304,11 @@ def compute_k(k): # for j in range(3): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma response2 += temp response_function = response1*response2 - epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? + epsilon=epsilon_inf(dielectric_read,:)+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? refractive_index = np.sqrt(epsilon) return 0 From 98b48c85209466333b0c5c161633a23f5accd05d Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:08:41 +0100 Subject: [PATCH 121/204] Fix epsilon_inf --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 6e42270c..bcb303ae 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3191,7 +3191,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear M =structure.get_masses_array() #prepare the dielctric tensor of vacuum and effective charges Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) - epsilon_inf = Fonon.dielectric_tensor() #(3,3) + epsilon_inf = Fonon.dielectric_tensor #(3,3) Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # ======================= Energy & Smearing ========================================== # energy in input is in cm-1 @@ -3308,7 +3308,7 @@ def compute_k(k): response2 += temp response_function = response1*response2 - epsilon=epsilon_inf(dielectric_read,:)+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? + epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? refractive_index = np.sqrt(epsilon) return 0 From 1370c27149f50f5d5ae36f4a0c1ff9d22bb40c71 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:10:25 +0100 Subject: [PATCH 122/204] Same dimension so no need for index? --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index bcb303ae..43fab25b 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3308,7 +3308,8 @@ def compute_k(k): response2 += temp response_function = response1*response2 - epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? +# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? refractive_index = np.sqrt(epsilon) return 0 From 583607a53ab78f1aa7bafdee5489939a1649b6b4 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:15:26 +0100 Subject: [PATCH 123/204] setting indexes for the response function and epsilon. Is this OK? --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 43fab25b..bfda0b64 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3304,12 +3304,12 @@ def compute_k(k): # for j in range(3): #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma response2 += temp response_function = response1*response2 -# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? - epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3nat,3nat) ?? + epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[ie,ismear,dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? +# epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,dielectric_read,(x,y,z)) ?? refractive_index = np.sqrt(epsilon) return 0 From 1f0ca937cddcd64f24a5bcd5994ea028e8d1bce3 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:24:27 +0100 Subject: [PATCH 124/204] Set dielectric_read loop --- cellconstructor/Spectral.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index bfda0b64..cde5efd2 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3192,7 +3192,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear #prepare the dielctric tensor of vacuum and effective charges Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) epsilon_inf = Fonon.dielectric_tensor #(3,3) - Z = Fonon.effective_charges() #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) + Z = Fonon.effective_charges #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) # ======================= Energy & Smearing ========================================== # energy in input is in cm-1 # smearing in input is in cm-1 @@ -3298,17 +3298,18 @@ def compute_k(k): response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp - response_function = response1*response2 - - epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[ie,ismear,dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? + for dielectric_read in range(3): + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp + response_function = response1*response2 + + epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[ie,ismear,dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? # epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,dielectric_read,(x,y,z)) ?? refractive_index = np.sqrt(epsilon) From 6e764bf171f9c1fff1ce92568de2e1f7c6dec1f7 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:26:28 +0100 Subject: [PATCH 125/204] Fix --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index cde5efd2..67177218 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3297,6 +3297,7 @@ def compute_k(k): #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value + temp = 0 #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. for dielectric_read in range(3): for a in range(dyn.structure.N_atoms): From 7c9e43bde02969a80154377e141ac1591d2fab50 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:36:09 +0100 Subject: [PATCH 126/204] Set energies loop --- cellconstructor/Spectral.py | 23 ++++++++++++----------- 1 file changed, 12 insertions(+), 11 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 67177218..6f464c1f 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3297,21 +3297,22 @@ def compute_k(k): #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = 0 #init the response2 value - temp = 0 + temp = np.zeros((3,3), dtype = np.double) #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. for dielectric_read in range(3): - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp + for ie in np.arange(ne) + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp response_function = response1*response2 - epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[ie,ismear,dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? -# epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,dielectric_read,(x,y,z)) ?? +# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,dielectric_read,(x,y,z)) ?? refractive_index = np.sqrt(epsilon) return 0 From b1807b8a95b00f6526b66078986ffe8f41e8772c Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:46:54 +0100 Subject: [PATCH 127/204] Better in function of the energy? --- cellconstructor/Spectral.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 6f464c1f..3af5679c 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3296,19 +3296,19 @@ def compute_k(k): d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 - response2 = 0 #init the response2 value - temp = np.zeros((3,3), dtype = np.double) + response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value + response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value + temp = np.zeros((ne,3,3), dtype = np.double) #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. for dielectric_read in range(3): - for ie in np.arange(ne) - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp[dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp response_function = response1*response2 # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? From adf371c2f209abd961bd10e7b9c9f195d8174d3d Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 20 Mar 2023 16:58:02 +0100 Subject: [PATCH 128/204] Need to fix the dimensions of epsilon vs. epsilon_inf. To make dimension(epsilon_inf)==dimension(epsilon) --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3af5679c..7c108898 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3174,7 +3174,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear """ #electric_charge = 4.803e-10 #Fr (CGS) electric_charge = 1.602176462e-19 #C (SI) - epsilon = np.zeros((3,3)) + epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) q = np.zeros(3) twopi = 2*np.pi # Prepare the tensor2 and obtain masses @@ -3311,8 +3311,8 @@ def compute_k(k): response2 += temp response_function = response1*response2 -# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3nat,3nat) ?? - epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,dielectric_read,(x,y,z)) ?? +# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? refractive_index = np.sqrt(epsilon) return 0 From e076cb531d1e80fb9bd1a13792a17c5b75f6070e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 22 Mar 2023 08:58:26 +0100 Subject: [PATCH 129/204] Are ie and ismear needed? --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7c108898..7bb9d571 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3163,6 +3163,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear nsm : integer = Number of smearings to consider (default = 1) e1, de ,e0: float = The list of energies considered (cm-1), from e0 to e1, with interval de sm0_id, sm1_id : float = Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity + ie, ismear = index of energies and smear, not needed? for ie in range(np.arange(e0,e1,de).shape[0]); for ismear in range(np.arange(sm0_id,sm1_id).shape[0]) --------- Z() = Born effective charge ---> Phonon.Phonon.effective_charges() M() = Atomic masses From 4b4d85d4bd543c2fef66d687bb418cf5bbf73428 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 22 Mar 2023 09:03:02 +0100 Subject: [PATCH 130/204] Fix?? --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7bb9d571..1bad5724 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3296,6 +3296,7 @@ def compute_k(k): # the self-energy bubble in cartesian coord, divided by the sqare root of masses d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- + ne = energies.shape[0] response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value From 8c87fbc31687e6422dbab8034e24df2abf7231e5 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 22 Mar 2023 09:05:38 +0100 Subject: [PATCH 131/204] Fix ne lint error? --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 1bad5724..eec667c3 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3296,9 +3296,9 @@ def compute_k(k): # the self-energy bubble in cartesian coord, divided by the sqare root of masses d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- - ne = energies.shape[0] + ne = energies.shape[0] response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 - response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value + response2 = np.zeros((int(ne),3,3), dtype = np.double) #init the response2 value response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value temp = np.zeros((ne,3,3), dtype = np.double) #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. From 94756f2da5bceb7b366b6c8f94804779421c07a6 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 22 Mar 2023 09:07:44 +0100 Subject: [PATCH 132/204] Fix epsilon lint error --- cellconstructor/Spectral.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index eec667c3..7f9e2cbd 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3175,7 +3175,6 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear """ #electric_charge = 4.803e-10 #Fr (CGS) electric_charge = 1.602176462e-19 #C (SI) - epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) q = np.zeros(3) twopi = 2*np.pi # Prepare the tensor2 and obtain masses @@ -3296,9 +3295,9 @@ def compute_k(k): # the self-energy bubble in cartesian coord, divided by the sqare root of masses d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- - ne = energies.shape[0] + epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 - response2 = np.zeros((int(ne),3,3), dtype = np.double) #init the response2 value + response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value temp = np.zeros((ne,3,3), dtype = np.double) #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. From b0279eeefd0ad89a4aea6aaa183ca26ed993440b Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 24 Mar 2023 11:54:50 +0100 Subject: [PATCH 133/204] Rewrote the energy loop for the dielectric function --- cellconstructor/Spectral.py | 30 +++++++++++++++--------------- 1 file changed, 15 insertions(+), 15 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 7f9e2cbd..5ca51457 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3295,25 +3295,25 @@ def compute_k(k): # the self-energy bubble in cartesian coord, divided by the sqare root of masses d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) #---------------------------------------------------------------- - epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) + epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value temp = np.zeros((ne,3,3), dtype = np.double) - #for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. - for dielectric_read in range(3): - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp - response_function = response1*response2 - -# epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? - epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? + for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. + for dielectric_read in range(3): + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp + response_function = response1*response2 + + # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? refractive_index = np.sqrt(epsilon) return 0 From 2022fb4b74e8e697196ba386ab44093a6b2a38db Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 29 Mar 2023 11:56:52 +0200 Subject: [PATCH 134/204] Set output of the dielectric function as an array --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 5ca51457..a138d5ec 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3316,4 +3316,4 @@ def compute_k(k): epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? refractive_index = np.sqrt(epsilon) - return 0 + return epsilon #, refractive_index From dabb418fc6fc039d7fb2f2a048d08fdd58037e6f Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 11 Apr 2023 16:28:59 +0200 Subject: [PATCH 135/204] Cauchy dispersion formula --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index a138d5ec..3222cf77 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3315,5 +3315,5 @@ def compute_k(k): # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? - refractive_index = np.sqrt(epsilon) + refractive_index = np.sqrt(epsilon) #Cauchy Dispersion formula return epsilon #, refractive_index From 40d8e30c20156fc5727e98940d1d0ebad344ed9f Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 11 Apr 2023 16:32:12 +0200 Subject: [PATCH 136/204] Update --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 3222cf77..d0a9d047 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3315,5 +3315,5 @@ def compute_k(k): # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? - refractive_index = np.sqrt(epsilon) #Cauchy Dispersion formula + refractive_index = np.sqrt(epsilon) #Cauchy Dispersion formula '**If mu=1** then n=sqrt(epsilon)' return epsilon #, refractive_index From c14ca94e65019a0ef291d5f195d1391c499248b0 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 17 Apr 2023 11:25:21 +0200 Subject: [PATCH 137/204] Calculate tensor3 --- cellconstructor/Spectral.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index d0a9d047..268f2972 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3181,6 +3181,9 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) tensor2.SetupFromPhonons(dyn) tensor2.Center() + + self.tensor3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + structure = tensor2.unitcell_structure alat=tensor2.unitcell_structure.unit_cell # a,b,c volume calculation From 56bc029164dff890e3dbdc40a7266408362e0074 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 17 Apr 2023 11:26:04 +0200 Subject: [PATCH 138/204] Fix --- cellconstructor/Spectral.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 268f2972..77f4ac19 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3145,10 +3145,10 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") #------------------------------------------------------------------------------- -def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear +def get_dielectric_function(dyn, k_grid, T, e0 ,e1, de, ie, ismear , sm0, sm0_id , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# (omega,N,nu,q, d_bubble_cart, ener, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) +# ( tensor3,omega,N,nu,q, d_bubble_cart, ener, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) """ Input data: @@ -3182,7 +3182,7 @@ def get_dielectric_function(dyn, tensor3, k_grid, T, e0 ,e1, de, ie, ismear tensor2.SetupFromPhonons(dyn) tensor2.Center() - self.tensor3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) structure = tensor2.unitcell_structure alat=tensor2.unitcell_structure.unit_cell From a3d2dd4195f60b420fd98ef0a8b02c873976c81a Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 9 May 2023 10:09:10 +0200 Subject: [PATCH 139/204] Added Gruneisen calculation --- FModules/get_lf.f90 | 26 +-- FModules/third_order_cond_centering.f90 | 72 ++++--- cellconstructor/ThermalConductivity.py | 257 ++++++++++++++++++++---- 3 files changed, 278 insertions(+), 77 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index d09d576e..fa297b17 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -261,17 +261,17 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even w_q,self_energy,is_q_gamma,lineshape,masses,nat,ne) lineshape = lineshape*2.0_DP - !lineshapes(iqpt, :, :, :) = lineshape - do iband = 1, 3*nat - do jband = 1, 3*nat - do iband1 = 1, 3*nat - do jband1 = 1, 3*nat - lineshapes(iqpt, jband, iband, :) = lineshapes(iqpt, jband, iband, :) + & - lineshape(jband1,iband1,:)*pols_q(jband,jband1)*conjg(pols_q(iband,iband1)) - enddo - enddo - enddo - enddo + lineshapes(iqpt, :, :, :) = lineshape + !do iband = 1, 3*nat + ! do jband = 1, 3*nat + ! do iband1 = 1, 3*nat + ! do jband1 = 1, 3*nat + ! lineshapes(iqpt, jband, iband, :) = lineshapes(iqpt, jband, iband, :) + & + ! lineshape(jband1,iband1,:)*pols_q(jband,jband1)*conjg(pols_q(iband,iband1)) + ! enddo + ! enddo + ! enddo + !enddo else lineshapes(iqpt,:,:,:) = complex(0.0_DP, 0.0_DP) endif @@ -364,7 +364,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events print*, 'Negative eigenvalue of dynamical matrix!' w_neg_freqs = .True. endif -! print*, 'Interpolate frequency' + print*, 'Interpolate frequency' if(.not. w_neg_freqs) then w_q = sqrt(w2_q) self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) @@ -380,7 +380,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo - !print*, 'Got grids' + print*, 'Got grids' call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) diff --git a/FModules/third_order_cond_centering.f90 b/FModules/third_order_cond_centering.f90 index cfdc33a3..f777b711 100644 --- a/FModules/third_order_cond_centering.f90 +++ b/FModules/third_order_cond_centering.f90 @@ -165,12 +165,12 @@ subroutine apply_permutation_symmetry(tensor, r_vector2, r_vector3, new_tensor, ipair = pairs(i, 1) jpair = pairs(i, 2) do j = 1, 3*natom - if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & - tol*tol*tscale) then - new_tensor(ipair, j,:,:) = & - (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP - new_tensor(jpair, j,:,:) = transpose(new_tensor(ipair, j,:,:)) - endif + !if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & + ! tol*tol*tscale) then + new_tensor(ipair, j,:,:) = & + (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP + new_tensor(jpair, j,:,:) = transpose(new_tensor(ipair, j,:,:)) + ! endif enddo enddo endif @@ -247,12 +247,12 @@ subroutine apply_permutation_symmetry_local(tensor, r_vector2, r_vector3, n_R, n ipair = pairs(i, 1) jpair = pairs(i, 2) do j = 1, 3*natom - if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & - tol*tol*tscale) then - tensor(ipair, j,:,:) = & - (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP - tensor(jpair, j,:,:) = transpose(tensor(ipair, j,:,:)) - endif + !if(norma2(tensor(ipair, j,:,:) - transpose(tensor(jpair, j,:,:))) > & + ! tol*tol*tscale) then + tensor(ipair, j,:,:) = & + (tensor(ipair, j,:,:) + transpose(tensor(jpair, j,:,:)))/2.0_DP + tensor(jpair, j,:,:) = transpose(tensor(ipair, j,:,:)) + ! endif enddo enddo endif @@ -555,7 +555,7 @@ subroutine apply_asr(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) integer :: i_r, j_r, iat, jat, kat, list(n_R, n_R), tot_r, step real(kind=DP) :: aux_tensor(3, 3, 3) real(kind=DP), dimension(n_R,3) :: unique_rvec3 - real(kind=DP) :: tol, norma, tot_norma + real(kind=DP) :: tol, norma, tot_norma, norm_sum tol = 1.0_DP/10.0_DP**6 tot_norma = 1000.0_DP @@ -565,22 +565,30 @@ subroutine apply_asr(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) do while(tot_norma > tol) step = step + 1 do i_r = 1, tot_r - aux_tensor = 0.0_DP do iat = 1, natom do jat = 1, natom - do j_r = 1, list(tot_r, 1) + aux_tensor = 0.0_DP + norm_sum = 0.0_DP + do j_r = 1, list(i_r, 1) do kat = 1, natom - aux_tensor = aux_tensor + & - new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat, 3*(kat-1) + 1:3*kat) + aux_tensor = aux_tensor + & + new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat, 3*(kat-1) + 1:3*kat) + norm_sum = norm_sum + & + norma3(new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat, 3*(kat-1) + 1:3*kat)) + enddo + enddo + !aux_tensor = aux_tensor/dble(list(i_r, 1))/dble(natom) + do j_r = 1, list(i_r, 1) + do kat = 1, natom + if(norma3(aux_tensor) .gt. 0.0_DP) then + new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) = & + new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) & + - aux_tensor*& + norma3(new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) +1:3*kat))& + /norm_sum + endif enddo enddo - aux_tensor = aux_tensor/dble(list(tot_r, 1)) - do j_r = 1, list(tot_r, 1) - do kat = 1, natom - new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) = & - new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) - aux_tensor - enddo - enddo enddo enddo enddo @@ -590,10 +598,11 @@ subroutine apply_asr(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) do iat = 1, natom do jat = 1, natom norma = 0.0_DP - do j_r = 1, list(tot_r, 1) + aux_tensor = 0.0_DP + do j_r = 1, list(i_r, 1) do kat = 1, natom aux_tensor = aux_tensor + & - new_tensor(list(tot_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) + new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat,3*(kat-1) + 1:3*kat) enddo enddo norma = norma3(aux_tensor) @@ -631,10 +640,10 @@ subroutine find_unique_rvec(r_vec3, u_rvec3, list, n_R, tot_r) do i_r = 1, n_R found = .False. do j_r = 1, tot_r - if(norm(r_vec3(i_r,:) - aux_vec3(j_r, 3)) < tol) then + if(norm(r_vec3(i_r,:) - aux_vec3(j_r, :)) < tol) then found = .True. - list(tot_r, 1) = list(tot_r, 1) + 1 - list(tot_r, list(tot_r, 1)) = i_r + list(j_r, 1) = list(j_r, 1) + 1 + list(j_r, list(j_r, 1) + 1) = i_r EXIT endif enddo @@ -646,6 +655,11 @@ subroutine find_unique_rvec(r_vec3, u_rvec3, list, n_R, tot_r) endif enddo + if(sum(list(1:tot_r,1)) .ne. n_R) then + print*, 'Total number of triplets do not agree with sum of multiplicities for third vector!' + STOP + endif + u_rvec3(:,:) = aux_vec3(:,:) end subroutine diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 3284b3d3..a0d6de5a 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1335,7 +1335,7 @@ def calc_spectral_kappa_srta_diag(self, temperature, ne): #################################################################################################################################### def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = 'SRTA', offdiag_mode = 'wigner', gauss_smearing = False, lf_method = 'fortran-LA', isotope_scattering = False, isotopes = None, \ - write_lineshapes=False, ne = 2000, kappa_filename = 'Thermal_conductivity'): + write_lineshapes=False, ne = 2000, mode_mixing = False, kappa_filename = 'Thermal_conductivity'): """ Main function that calculates lattice thermal conductivity. @@ -1352,6 +1352,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = ne : Number of frequency points to calculate phonon lineshapes on in case of GK. \ Number of frequency points to solve self-consistent equation on in case of SRTA. \ Less anharmonic materials and lower temperatures will need more points (in case of GK). + mode_mixing : Calculate full self energy matrix kappa_filename : Name of the file to write the results to. """ @@ -1422,7 +1423,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) kappa_file.write('\n') self.kappa[tc_key] = kappa_diag + kappa_nondiag - elif(mode == 'GK'): + elif(mode == 'GK' and not mode_mixing): self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega if(not self.off_diag): @@ -1450,6 +1451,19 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) kappa_file.write('\n') self.kappa[tc_key] = kappa_diag + kappa_nondiag + elif(mode == 'GK' and mode_mixing): + self.delta_omega = np.amax(self.freqs)*2.0/float(ne) + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + if(self.off_diag): + kappa = self.calculate_kappa_gk_offdiag_mode_mixing(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa[icart][icart], '.12e')) + kappa_file.write(3*' ' + format(kappa[0][1], '.12e')) + kappa_file.write(3*' ' + format(kappa[1][2], '.12e')) + kappa_file.write(3*' ' + format(kappa[2][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa else: print('Can not recognize this method of calculating kappa! ') print(mode) @@ -1510,6 +1524,76 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss ################################################################################################################################## + def calculate_kappa_gk_offdiag_mode_mixing(self, temperature, write_lineshapes, energies, gauss_smearing = False): + + """ + Calculation of lattice thermal conductivity using Green-Kubo method if both diagonal and off-diagonal group velocities are available. + + temperature : temperature at which kappa should be calculated. + write_lineshapes : Boolean noting should we write phonon lineshapes on a file + energies : frequency points at which phonon lineshapes should be calculated + + """ + + ls_key = format(temperature, '.1f') + if(ls_key in self.lineshapes.keys()): + print('Lineshapes for this temperature have already been calculated. Continuing ...') + else: + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing, mode_mixing = 'mode_mixing') + exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + + kappa_diag = np.zeros((3,3), dtype = complex) + kappa_nondiag = np.zeros((3,3), dtype = complex) + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): + if(self.freqs[iqpt, jband] != 0.0): + for kband in range(self.nband): + if(self.freqs[iqpt, kband] != 0.0): + for lband in range(self.nband): + if(self.freqs[iqpt, lband] != 0.0): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + #if(iband == jband and iband == kband and kband == lband): + integrals = 0.0 + integrands1_plus = self.lineshapes[ls_key][iqpt, iband, lband]*np.conj(self.lineshapes[ls_key][iqpt, jband, kband])*exponents_plus/(exponents_plus - 1.0)**2 + integrands1_minus = self.lineshapes[ls_key][iqpt, iband, lband]*np.conj(self.lineshapes[ls_key][iqpt, jband, kband])*exponents_minus/(exponents_minus - 1.0)**2 + integrands2_plus = self.lineshapes[ls_key][iqpt, iband, kband]*np.conj(self.lineshapes[ls_key][iqpt, jband, lband])*exponents_plus/(exponents_plus - 1.0)**2 + integrands2_minus = self.lineshapes[ls_key][iqpt, iband, kband]*np.conj(self.lineshapes[ls_key][iqpt, jband, lband])*exponents_minus/(exponents_minus - 1.0)**2 + integrals = (np.sum(integrands1_plus, axis = len(integrands1_plus.shape) - 1) + np.sum(integrands1_minus, axis = len(integrands1_minus.shape) - 1)).real*self.delta_omega + integrals += (np.sum(integrands2_plus, axis = len(integrands2_plus.shape) - 1) + np.sum(integrands2_minus, axis = len(integrands2_minus.shape) - 1)).real*self.delta_omega + #if(np.abs(integrals.imag/integrals.real) > 1.0e-3 and np.abs(integrals.imag) > 1.0e-3): + # raise RuntimeError('Large imaginary part in integrals of spectral functions!', integrals) + gvel1 = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel2 = np.zeros_like(self.gvels[iqpt, kband, lband]) + gvel_sum = np.zeros_like(kappa_diag, dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel1 = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel2 = np.dot(rot_q, self.gvels[iqpt, kband, lband]) + gvel_sum += np.outer(gvel1.conj(), gvel2) + gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + if(iband == jband and iband == kband and kband == lband): + kappa_diag += integrals*np.sqrt(self.freqs[iqpt,iband]*self.freqs[iqpt, kband]*self.freqs[iqpt,jband]*self.freqs[iqpt, lband])*\ + gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 + else: + kappa_nondiag += integrals*np.sqrt(self.freqs[iqpt,iband]*self.freqs[iqpt, kband]*self.freqs[iqpt,jband]*self.freqs[iqpt, lband])*\ + gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 + + kappa_diag += kappa_diag.T + kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + kappa_nondiag += kappa_nondiag.T + kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + print(kappa_diag, kappa_nondiag) + return kappa_diag.real + kappa_nondiag.real + + ################################################################################################################################# + def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, gauss_smearing = False): """ @@ -1613,6 +1697,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort write_lineshapes : Boolean parameter to write phonon lineshapes as they are being calculated. energies : the list of frequencies for which lineshapes are calculated. method : practically only determines how many times fortran routines are called. "fortran" should be much faster. + mode_mixing : Calculate full self-energy matrix ("mode_mixing" gives it in mode basis, "cartesian" gives it in cartesian basis) gauss_smearing : are we using Gaussian smearing as approximation for energy conservation """ @@ -1721,15 +1806,15 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort # for jband in range(self.nband): # curr_ls[ikpt, iband,jband,:] = curr_ls[ikpt, iband,jband,:]/np.sum(curr_ls[ikpt,iband,jband,:])/(energies[1]-energies[0]) # Forcing the normalization. Not sure if the best option! lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:] - tot_const_diag = 0.0 - tot_const_nondiag = 0.0 - for iband in range(len(lineshapes[jqpt])): - tot_const_diag += np.sum(lineshapes[jqpt][iband][iband]).real*(energies[2] - energies[1]) - for jband in range(len(lineshapes[jqpt][iband])): - print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1])) - tot_const_nondiag += np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1]) - print('Normalization constant diagonal: ', tot_const_diag) - print('Normalization constant all elements: ', tot_const_diag) + #tot_const_diag = 0.0 + #tot_const_nondiag = 0.0 + #for iband in range(len(lineshapes[jqpt])): + # tot_const_diag += np.sum(lineshapes[jqpt][iband][iband]).real*(energies[2] - energies[1]) + # for jband in range(len(lineshapes[jqpt][iband])): + # print('Normalization constant (' + str(iband + 1) + ',' + str(jband + 1)+ '): ', np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1])) + # tot_const_nondiag += np.sum(lineshapes[jqpt][iband][jband]).real*(energies[2] - energies[1]) + #print('Normalization constant diagonal: ', tot_const_diag) + #print('Normalization constant all elements: ', tot_const_diag) else: lineshapes[jqpt,:,:] = curr_ls[ikpt,:,:]*2.0 if(write_lineshapes): @@ -1915,6 +2000,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec if(self.cp_mode == 'classical'): classical = True + print(psutil.virtual_memory().percent) if(mode_mixing == 'mode_mixing'): curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_mode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ @@ -1933,6 +2019,8 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec self.unitcell, self.dyn.structure.coords.T, self.dyn.structure.get_masses_array(),\ sigmas.T, np.zeros_like(sigmas.T, dtype=float), temperature, gauss_smearing, classical, energies, len(energies), nkpts, \ self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), num_scattering_events) + else: + raise RuntimeError('Unknown mode_mixing method! ') for ikpt in range(nkpts): if(mode_mixing == 'no'): @@ -3122,10 +3210,6 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti """ - if(self.group_velocity_mode == 'wigner'): - vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al - else: - vel_fact = 1.0 with open(filename, 'w+') as outfile: outfile.write('# ' + format('Frequencies (THz)', STR_FMT)) outfile.write(' ' + format('Group velocity x (m/s)', STR_FMT)) @@ -3138,7 +3222,7 @@ def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properti outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) for icart in range(3): if(self.off_diag): - outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart]*SSCHA_TO_MS/vel_fact, '.12e')) + outfile.write(3*' ' + format(self.gvels[ikpt][iband,iband][icart]*SSCHA_TO_MS, '.12e')) else: outfile.write(3*' ' + format(self.gvels[ikpt][iband][icart]*SSCHA_TO_MS, '.12e')) outfile.write(3*' ' + format(self.sigmas[ikpt][iband]*SSCHA_TO_THZ, '.12e')) @@ -3654,43 +3738,85 @@ def compute_k(inputs): ###################################################################################################################################### - def calculate_mode_gruneisen(self): + def calculate_mode_gruneisen_at_q(self, q): """ - Does not work! + Calculate Gruneisen parameter for specific q-point! + + + q : Q point in cartesian coordinates + + + """ + + uc_positions = self.dyn.structure.coords.copy() + natom = len(uc_positions) + masses = self.dyn.structure.get_masses_array() + m1 = np.zeros(3*natom, dtype = float) + for iat in range(natom): + m1[3*iat:3*iat + 3] = masses[iat] + + dynmat = self.get_dynamical_matrix(q) + w2_q, pols_q = np.linalg.eigh(dynmat) + w_q = np.sqrt(np.abs(w2_q))*np.sign(w2_q) + gruneisens = np.zeros_like(w_q) + + for iband in range(len(w_q)): + gruneisen = 0.0 + 1j*0.0 + for iuc in range(len(self.fc3.r_vector2[0])): + for iat in range(natom): + for jat in range(natom): + r = -1.0*self.fc3.r_vector2[:,iuc] + uc_positions[iat] - uc_positions[jat] + phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(q, r))) + eig1 = pols_q[3*iat:3*iat + 3, iband].conj().copy()/np.sqrt(masses[iat]) + eig2 = pols_q[3*jat:3*jat + 3, iband].copy()/np.sqrt(masses[jat]) + for kat in range(natom): + gruneisen += np.einsum('ijk, i, j, k', self.fc3.tensor[iuc,3*iat:3*(iat + 1),3*jat:3*(jat + 1),3*kat:3*(kat + 1)], eig1, + eig2, self.fc3.r_vector3[:,iuc] + uc_positions[kat])*phase_factor + if(w_q[iband] > 0.0): + gruneisens[iband] = -1.0*gruneisen.real/w2_q[iband]/6.0/BOHR_TO_ANGSTROM + else: + print('Negative frequency in calculation of Gruneisen parameter for q point: ', q) + print(format(w_q[iband]*SSCHA_TO_THZ, '.3f')) + gruneisens[iband] = 0.0 + return gruneisens + + #######################################################################################################################################' + + def calculate_mode_gruneisen_mesh(self): + + """ + + Calculate Gruneisen parameter on a grid. Using equation from 10.1103/PhysRevLett.79.1885 ! """ + print('Calculating Gruneisen parameters ...') uc_positions = self.dyn.structure.coords.copy() natom = len(uc_positions) masses = self.dyn.structure.get_masses_array() for ikpt in range(self.nirrkpt): + ikpt0 = self.qstar[ikpt][0] for iband in range(self.nband): gruneisen = 0.0 + 0.0j for iuc in range(len(self.fc3.r_vector2[0])): - phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(self.k_points[ikpt], self.fc3.r_vector2[:,iuc]))) for iat in range(natom): for jat in range(natom): - #rvec = self.fc3.r_vector2[:,iuc] + uc_positions[jat,:] - uc_positions[iat, :] - #phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(self.k_points[ikpt], rvec))) - mass_factor = 1.0/np.sqrt(masses[iat]*masses[jat]) + r = -1.0*self.fc3.r_vector2[:,iuc] + uc_positions[iat] - uc_positions[jat] + phase_factor = np.exp(complex(0.0, 2.0*np.pi*np.dot(self.k_points[ikpt0], r))) + eig1 = self.eigvecs[ikpt0,3*iat:3*iat + 3, iband].conj().copy()/np.sqrt(masses[iat]) + eig2 = self.eigvecs[ikpt0,3*jat:3*jat + 3, iband].copy()/np.sqrt(masses[jat]) for kat in range(natom): - #for i in range(3): - # for j in range(3): - # for k in range(3): - # gruneisen += self.fc3.tensor[iuc,3*iat + i,3*jat + j,3*kat + k]*self.eigvecs[ikpt,iband,3*iat + i].conj()*self.eigvecs[ikpt,iband,3*jat + j]*(self.fc3.r_vector3[k,iuc] + uc_positions[kat,k])\ - # *phase_factor*mass_factor - gruneisen += np.einsum('ijk, i, j, k', self.fc3.tensor[iuc,3*iat:3*(iat + 1),3*jat:3*(jat + 1),3*kat:3*(kat + 1)], self.eigvecs[ikpt,iband,3*iat:3*(iat+1)].conj(), - self.eigvecs[ikpt,iband,3*jat:3*(jat+1)], self.fc3.r_vector3[:,iuc] + uc_positions[kat])*phase_factor*mass_factor - if(self.freqs[self.qstar_list[ikpt][0], iband] > 0.0): - #print(gruneisen.real, gruneisen.imag) - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + gruneisen += np.einsum('ijk, i, j, k', self.fc3.tensor[iuc,3*iat:3*(iat + 1),3*jat:3*(jat + 1),3*kat:3*(kat + 1)], eig1, + eig2, self.fc3.r_vector3[:,iuc] + uc_positions[kat])*phase_factor + if(self.freqs[ikpt0, iband] > 0.0): + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] self.gruneisen[jqpt][iband] = -1.0*gruneisen.real/self.freqs[jqpt, iband]**2/6.0/BOHR_TO_ANGSTROM else: - for iqpt in range(len(self.qstar_list[ikpt])): - jqpt = self.qstar_list[ikpt][iqpt] + for iqpt in range(len(self.qstar[ikpt])): + jqpt = self.qstar[ikpt][iqpt] self.gruneisen[jqpt][iband] = 0.0 with open('Gruneisen_parameter', 'w+') as outfile: @@ -3702,3 +3828,64 @@ def calculate_mode_gruneisen(self): outfile.write(3*' ' + format(self.freqs[ikpt][iband]*SSCHA_TO_THZ, '.12e')) outfile.write(3*' ' + format(self.gruneisen[ikpt][iband], '.12e')) outfile.write('\n') + + ############################################################################################################################################## + + def calculate_thermal_expansion_quasiharmonic(self, temperatures, bulk): + + """ + + Calculate thermal expansion assuming quasiharmonic approximation. Should work well only for cubic materials with no free internal degrees of freedom. + + temperatures : List of temperatures for which to calculate thermal expansion. + bulk : Bulk modulus of the material (GPa). + + """ + + te = np.zeros(len(temperatures)) + volume = np.zeros(len(temperatures)) + for itemp in range(len(temperatures)): + cp_key = format(temperatures[itemp], '.1f') + if(cp_key in self.cp.keys()): + print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') + else: + self.get_heat_capacity(temperatures[itemp]) + te[itemp] = np.einsum('ij,ij', self.cp[cp_key], self.gruneisen)/float(self.nkpt)/self.volume/bulk*1.0e21 + volume[itemp] = self.volume*(1.0 + np.sum(te[:itemp])*(temperatures[1] - temperatures[0])) + + with open('Thermal_expansion', 'w+') as outfile: + outfile.write('# ' + format('Temperature (K)', STR_FMT)) + outfile.write(' ' + format('Thermal expansion (1/K)', STR_FMT)) + outfile.write(' ' + format('Volume (A^3)', STR_FMT)) + outfile.write('\n') + for itemp in range(len(temperatures)): + outfile.write(3*' ' + format(temperatures[itemp], '.12e')) + outfile.write(3*' ' + format(te[itemp], '.12e')) + outfile.write(3*' ' + format(volume[itemp], '.12e')) + outfile.write('\n') + + ################################################################################################################################################ + + def calculate_vibrational_part_of_bulk_modulus(self, temperatures): + + bulk = np.zeros(len(temperatures)) + + for itemp in range(len(temperatures)): + pops = np.zeros_like(self.freqs) + for iqpt in range(len(pops)): + for iband in range(len(pops[iqpt])): + pops[iqpt,iband] = bose_einstein(self.freqs[iqpt,iband]*SSCHA_TO_THZ*1.0e12, temperatures[itemp], HPLANCK, KB, cp_mode = self.cp_mode) + exponents = HPLANCK*self.freqs*SSCHA_TO_THZ*1.0e12/KB/temperatures[itemp] + term = np.einsum('ij,ij,ij,ij,ij', self.freqs, exponents, self.gruneisen**2, pops**2,np.exp(exponents)) + bulk[itemp] = -1.0*term*SSCHA_TO_THZ*1.0e12*HPLANCK/self.volume*1.0e21/float(self.nkpt) + + with open('Quasiharmonic_bulk_modulus', 'w+') as outfile: + outfile.write('# ' + format('Temperature (K)', STR_FMT)) + outfile.write(' ' + format('Bulk modulus (GPa)', STR_FMT)) + outfile.write('\n') + for itemp in range(len(temperatures)): + outfile.write(3*' ' + format(temperatures[itemp], '.12e')) + outfile.write(3*' ' + format(bulk[itemp], '.12e')) + outfile.write('\n') + + From b925f17a6df685f39993cefedba4c0cf529dd5b0 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Sat, 13 May 2023 14:39:26 +0200 Subject: [PATCH 140/204] Cleaning ... --- FModules/get_lf.f90 | 105 +------- FModules/third_order_cond.f90 | 61 +---- FModules/third_order_cond_centering.f90 | 13 - cellconstructor/Methods.py | 310 +++++++++++++++++++++++- cellconstructor/SSCHA_phonopy_parser.py | 303 ----------------------- cellconstructor/ThermalConductivity.py | 284 ++-------------------- requirements.txt | 1 + 7 files changed, 336 insertions(+), 741 deletions(-) delete mode 100644 cellconstructor/SSCHA_phonopy_parser.py diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index fa297b17..cc8055a7 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -109,16 +109,6 @@ subroutine calculate_lineshapes(irrqgrid, qgrid, weights, scatt_events, fc2, r2_ endif endif - !open(file = 'Self_energy', unit = 1) - !do i = 1, ne - ! write(1,"(E20.12)",advance="no") energies(i) - ! do jqpt = 1, 3*nat - ! write(1,"(2E20.12)",advance="no") dble(self_energy(i,jqpt)), aimag(self_energy(i,jqpt)) - ! enddo - ! write(1,*) ' ' - !enddo - !close(1) - call compute_spectralf_diag_single(smear_id(:, iqpt), energies, w_q, self_energy, nat, ne, lineshape) !call calculate_spectral_function(energies, w_q, self_energy, nat, ne, lineshape) !call calculate_correlation_function(energies, w_q, self_energy, nat, ne, lineshape) @@ -186,6 +176,7 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even integer, allocatable, dimension(:) :: curr_w logical :: is_q_gamma, w_neg_freqs, parallelize + ! Get non-diagonal lineshapes but in mode basis lineshapes(:,:,:,:) = complex(0.0_DP, 0.0_DP) kprim = transpose(inv(rprim)) @@ -212,11 +203,6 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even lineshape(:,:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) - !d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) - !do iband = 1, 3*nat - ! d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) - !enddo - !d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -238,7 +224,6 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo - !print*, 'Got grids' call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) @@ -248,7 +233,7 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even self_energy = self_energy/dble(tot_qpt) if(gaussian) then call calculate_real_part_via_Kramers_Kronig_2d(ne, 3*nat, self_energy, energies, w_q) - !call hilbert_transform_via_FFT(ne, 3*nat, self_energy) + !call hilbert_transform_via_FFT(ne, 3*nat, self_energy) ! not much better if(any(self_energy .ne. self_energy)) then print*, 'NaN in Kramers Kronig' endif @@ -262,6 +247,7 @@ subroutine calculate_lineshapes_mode_mixing(irrqgrid, qgrid, weights, scatt_even lineshape = lineshape*2.0_DP lineshapes(iqpt, :, :, :) = lineshape + ! projected them to Cartesian coordinates. Leave it for debugging !do iband = 1, 3*nat ! do jband = 1, 3*nat ! do iband1 = 1, 3*nat @@ -353,11 +339,6 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events lineshape(:,:,:) = 0.0_DP qpt = irrqgrid(:, iqpt) call interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, qpt, w2_q, pols_q, d2_q) - !d2_q = cmplx(0.0_DP, 0.0_DP, kind=DP) - !do iband = 1, 3*nat - ! d2_q(iband, iband) = cmplx(w2_q(iband), 0.0_DP, kind=DP) - !enddo - !d2_q = matmul(pols_q, matmul(d2_q, cinv(pols_q))) call check_if_gamma(nat, qpt, kprim, w2_q, is_q_gamma) if(any(w2_q < 0.0_DP)) then @@ -398,14 +379,6 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events if(any(self_energy .ne. self_energy)) then print*, 'NaN in self_energy' endif - !do iband = 1, 3*nat - 1 - ! do jband = iband + 1, 3*nat - ! if(any(abs(self_energy(:,jband,iband) - conjg(self_energy(:,iband,jband))) > & - ! maxval(abs(self_energy(:,jband,iband)))*1.0e-6)) then - ! print*, 'Self - energy is non-Hermitian in mode basis!' - ! endif - ! enddo - !enddo do iband = 1, 3*nat do jband = 1, 3*nat do iband1 = 1, 3*nat @@ -417,28 +390,6 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events enddo enddo - !do iband = 1, 3*nat - 1 - ! do jband = iband + 1, 3*nat - ! if(any(abs(self_energy_cart(:,jband,iband) - conjg(self_energy_cart(:,iband,jband))) > & - ! maxval(abs(self_energy_cart(:,jband,iband)))*1.0e-6)) then - ! print*, 'Self - energy is non-Hermitian in cartesian basis!' - ! endif - ! enddo - !enddo - - !open(file = 'Self_energy_nmm', unit = 1) - !do i = 1, ne - !write(1,"(E20.12)",advance="no") energies(i) - !do iband = 1, 3*nat - !do jband = 1, 3*nat - ! write(1,"(2E20.12)",advance="no") dble(self_energy_cart(i,iband,jband)), & - ! aimag(self_energy_cart(i,iband,jband)) - !enddo - !enddo - !write(1,*) ' ' - !enddo - !close(1) - call calculate_spectral_function_cartesian(energies, smear_id(:, iqpt), & d2_q,self_energy_cart,is_q_gamma,lineshape,masses,nat,ne) @@ -1001,39 +952,8 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc w_k = sqrt(w2_k) w_mk_mq = sqrt(w2_mk_mq) -! do iat = 1, nat -! do i = 1, 3 -! do jat = 1, nat -! do j = 1, 3 -! do kat = 1, nat -! do k = 1, 3 -! d3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1)) = & -! ifc3(k + 3*(kat - 1), j + 3*(jat - 1), i + 3*(iat - 1))& -! /sqrt(masses(iat)*masses(jat)*masses(kat)) -! enddo -! enddo -! enddo -! enddo -! enddo -! enddo - d3 = ifc3*mass_array -! do i = 1, 3*nat -! do j = 1, 3*nat -! do k = 1, 3*nat -! do i1 = 1, 3*nat -! do j1 = 1, 3*nat -! do k1 = 1, 3*nat -! d3_pols(k,j,i) = d3_pols(k,j,i) + & -! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) -! enddo -! enddo -! enddo -! enddo -! enddo -! enddo - do i = 1, 3*nat do i1 = 1, 3*nat d3_pols(:,:,i) = d3_pols(:,:,i) + & @@ -1187,22 +1107,6 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 enddo enddo enddo -! d3 = ifc3*mass_array - -! do i = 1, 3*nat -! do j = 1, 3*nat -! do k = 1, 3*nat -! do i1 = 1, 3*nat -! do j1 = 1, 3*nat -! do k1 = 1, 3*nat -! d3_pols(k,j,i) = d3_pols(k,j,i) + & -! d3(k1,j1,i1)*pols_q(k1,k)*pols_k(j1,j)*pols_mk_mq(i1,i) -! enddo -! enddo -! enddo -! enddo -! enddo -! enddo do i = 1, 3*nat do i1 = 1, 3*nat @@ -1488,7 +1392,6 @@ subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energi if(i .ne. j) then diff = 1.0_DP/(energies(j) - energies(i)) suma = 1.0_DP/(energies(j) + energies(i)) - !rse = rse + im_part(j)*(diff + suma)*(energies(2) - energies(1))/PI rse = rse + aimag(self_energy(j, iband))*(diff - suma)*(energies(2) - energies(1))/PI else suma = 1.0_DP/(energies(j) + energies(i)) @@ -1500,7 +1403,6 @@ subroutine calculate_real_part_via_Kramers_Kronig(ne, nband, self_energy, energi else correction = 0.0_DP endif - !self_energy(i, iband) = complex((rse + correction)*2.0_DP*freq(iband), aimag(self_energy(i, iband))) self_energy(i, iband) = complex(rse + correction, aimag(self_energy(i, iband))) enddo enddo @@ -1726,6 +1628,7 @@ subroutine interpolate_fc2(nfc2, nat, fc2, r2_2, masses, pos, q, w2_q, pols_q, p do iat = 1, nat do jat = 1, nat !ruc = pos(:,jat) - pos(:,iat) - r2_2(:,ir) + ! Have to keep this phase convention to be consistent with Fourier transform of the 3rd order force constants! ruc = r2_2(:,ir) phase = dot_product(ruc, q)*2.0_DP*PI pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) = pols_q1(3*(jat - 1) + 1:3*jat, 3*(iat - 1) + 1:3*iat) & diff --git a/FModules/third_order_cond.f90 b/FModules/third_order_cond.f90 index e0d5aa58..96ccae23 100644 --- a/FModules/third_order_cond.f90 +++ b/FModules/third_order_cond.f90 @@ -21,9 +21,8 @@ subroutine interpol_v2(fc,R2,R3,pos,q2,q3,fc_interp,n_blocks,nat) ! DO i_block = 1, n_blocks - !arg = tpi * SUM(q2(:)*R2(:,i_block) + q3(:)*R3(:,i_block)) arg = tpi*(dot_product(q2, R2(:,i_block)) + dot_product(q3, R3(:,i_block))) - phase = exp(cmplx(0.0_DP, arg,kind=DP))!CMPLX(Cos(arg),Sin(arg), kind=DP) + phase = exp(cmplx(0.0_DP, arg,kind=DP)) fc_interp = fc_interp + phase*fc(i_block,:,:,:) ! @@ -354,13 +353,6 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus re_p = 0.0_DP endif ctm_P = CMPLX(re_p, im_p, kind=DP) - if(ctm_P .ne. ctm_P) then - print*, re_p, im_p - print*, bose_P, gaussian_function(energies(ie) - omega_P, sigma) - print*, energies(ie), omega_P, sigma - print*, '361' - STOP - endif im_p = bose_M *gaussian_function(energies(ie) + omega_M, sigma) im_p1 = bose_M *gaussian_function(energies(ie) - omega_M, sigma) if(energies(ie) + omega_M .ne. 0.0_DP) then @@ -374,13 +366,6 @@ subroutine Lambda_dynamic_single(ne,energies,sigma,T,static_limit,w_q2,w_q3,gaus re_p1 = 0.0_DP endif ctm_M = CMPLX(re_p, im_p, kind=DP) - CMPLX(re_p1, im_p1, kind=DP) - if(ctm_M .ne. ctm_M) then - print*, '376' - print*, re_p, im_p, re_p1, im_p1 - print*, bose_M, gaussian_function(energies(ie) + omega_M, sigma), & - gaussian_function(energies(ie) - omega_M, sigma) - STOP - endif ctm(ie) = ctm_P + ctm_M ENDDO ELSE @@ -576,14 +561,6 @@ subroutine calculate_spectral_function_cartesian(ener,smear,d2,Pi,notransl,spect ! DO ie = 1,ne - !do n = 1, nat3 - 1 - !do m = n + 1, nat3 - ! if(abs(Pi(ie,n,m) - conjg(Pi(ie,m,n))) > abs(Pi(ie,n,m))*1.0e-8) then - ! print*, 'Self energy is not Hermitian!' - ! print*, Pi(ie,n,m), Pi(ie,m,n) - ! endif - !enddo - !enddo G=cmplx(0.0_dp,0.0_dp,kind=DP) FORALL (m=1:nat3, n=1:nat3) G(n,m) = -Pi(ie,n,m) @@ -592,53 +569,17 @@ subroutine calculate_spectral_function_cartesian(ener,smear,d2,Pi,notransl,spect DO n=1,nat3 G(n,n)=G(n,n)+(ener(ie) + complex(0.0_DP,smear(n)))**2 ENDDO - ! do n = 1, nat3 - 1 - ! do m = n + 1, nat3 - ! if(abs(G(n,m) - conjg(G(m,n))) > abs(G(n,m))*1.0e-8) then - ! print*, 'G before is not Hermitian!' - ! endif - ! enddo - ! enddo G = cinv(G) - ! do n = 1, nat3 - 1 - ! do m = n + 1, nat3 - ! if(abs(G(n,m) - conjg(G(m,n))) > abs(G(n,m))*1.0e-8) then - ! print*, 'G before is not Hermitian!' - ! endif - ! enddo - ! enddo IF ( notransl ) THEN CALL eliminate_transl(G,mass,nat) END IF do n = 1, nat3 do m = 1, nat3 - !spectralf(m,n,ie)=spectralf(m,n,ie)-2.0_DP*DIMAG(G(m,n))*ener(ie)/twopi - !spectralf(m,n,ie)=spectralf(m,n,ie)-DIMAG(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi spectralf(m,n,ie)=spectralf(m,n,ie)+complex(0.0_DP, 1.0_DP)*(G(m,n) - conjg(G(n,m)))*ener(ie)/twopi enddo enddo - ! do n = 1, nat3 - 1 - ! do m = n + 1, nat3 - ! if(abs(spectralf(n,m,ie) + spectralf(m,n,ie)) > abs(spectralf(n,m,ie))*1.0e-8) then - ! print*, 'spectrlaf before is not Hermitian!' - ! endif - ! enddo - ! enddo ENDDO - !open(unit = 1, file = 'Spectral_function_from_fortran') - !do ie = 1, ne - ! write(1, '(E24.17)', advance="no") ener(ie) - ! do n = 1, nat3 - ! do m = 1, nat3 - ! write(1, '(E24.17)', advance="no") spectralf(m,n,ie) - ! enddo - ! enddo - ! write(1,*) ' ' - !enddo - !close(1) - ! - end subroutine calculate_spectral_function_cartesian ! ! ======================== accessory routines ======================================== diff --git a/FModules/third_order_cond_centering.f90 b/FModules/third_order_cond_centering.f90 index f777b711..c92bb001 100644 --- a/FModules/third_order_cond_centering.f90 +++ b/FModules/third_order_cond_centering.f90 @@ -503,24 +503,12 @@ subroutine distribute_fc3(tensor, rvec2, rvec3, tot_trip, f_tensor, f_rvec2, f_r index1 = kat + natom*(jat-1) + natom**2*(iat-1) if(index0 .ne. index1) then do i = 1, tot_trip(index1) - !if(itrip .eq. 0) then - ! itrip = itrip + 1 - ! f_rvec2(itrip, :) = rvec2(index1, i, :) - ! f_rvec3(itrip, :) = rvec3(index1, i, :) - ! f_tensor(itrip, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) = & - ! tensor(index1, i,:,:,:) - !else found = .False. do j = 1, itrip if(norm(rvec2(index1, i, :) - f_rvec2(j, :)) < tol .and. & norm(rvec3(index1, i, :) - f_rvec3(j, :)) < tol) then - !print*, rvec2(index1, i, :), rvec3(index1, i, :) - !print*, f_rvec2(j, :), f_rvec3(j, :) - !print*, f_tensor(j, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) - !print*, tensor(index1, i,:,:,:) found = .True. f_tensor(j, 3*(iat-1)+1:3*iat, 3*(jat-1)+1:3*jat, 3*(kat-1)+1:3*kat) = & - !f_tensor(j, 3*(kat-1)+1:3*kat, 3*(jat-1)+1:3*jat, 3*(iat-1)+1:3*iat) + & tensor(index1, i,:,:,:) EXIT endif @@ -577,7 +565,6 @@ subroutine apply_asr(tensor, r_vector2, r_vector3, new_tensor, n_R, natom) norma3(new_tensor(list(i_r, j_r + 1), 3*(iat-1) + 1:3*iat, 3*(jat-1) + 1:3*jat, 3*(kat-1) + 1:3*kat)) enddo enddo - !aux_tensor = aux_tensor/dble(list(i_r, 1))/dble(natom) do j_r = 1, list(i_r, 1) do kat = 1, natom if(norma3(aux_tensor) .gt. 0.0_DP) then diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index b2bf6150..20633730 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -16,12 +16,34 @@ import symph import scipy, scipy.optimize + +import cellconstructor as CC +import cellconstructor.Structure as Structure +import cellconstructor.ForceTensor +import cellconstructor.Phonons as Phonons +import cellconstructor.Methods as Methods +import cellconstructor.symmetries as symmetries +import cellconstructor.Spectral +from cellconstructor.Units import * + import warnings +__PHONOPY=False +try: + import phonopy + from phono3py.phonon3.fc3 import set_permutation_symmetry_compact_fc3, set_permutation_symmetry_fc3, set_translational_invariance_compact_fc3, set_translational_invariance_fc3, cutoff_fc3_by_zero, distribute_fc3 + from phono3py.phonon3.dataset import get_displacements_and_forces_fc3 + from phonopy.harmonic.force_constants import compact_fc_to_full_fc + __PHONOPY=True +except: + __PHONOPY=False + #from . import Structure BOHR_TO_ANGSTROM = 0.529177249 __EPSILON__ = 1e-6 +EV_TO_J = 1.602176634e-19 +AU = 1.66053906660e-27 __all__ = ["covariant_coordinates", "from_dynmat_to_spectrum", @@ -1882,4 +1904,290 @@ def gradient(x): else: print("NO SUCCESS") raise ValueError("Error, the minimization problem was not solved correctly") - return None \ No newline at end of file + return None + + # Check if two vectors are same if we account for periodic boundary conditions + def same_vectors(vec1, vec2, cell): + rvec1 = np.dot(vec1, cell) + rvec2 = np.dot(vec2, cell) + if(np.linalg.norm(rvec1 - rvec2) < 1.0-6): + return True + else: + same = False + for ix in range(-1,2): + if(not same): + for iy in range(-1,2): + if(not same): + for iz in range(-1,2): + rvec3 = rvec2 + np.array([ix,iy,iz]) + if(np.linalg.norm(rvec1 - rvec3) < 1.0-6): + same = True + break + return same + + # Rewrite phonopy force constants to a format identical to CC.ForceTensor one + # Better use sscha_phonons_from_phonopy ! + def phonopy_fc2_to_tensor2(fc2, phonon): + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + s2u = phonon.supercell.s2u_map.copy() + u2s = phonon.supercell.u2s_map.copy() + nat_uc = len(u2s) + nat = len(s2u) + if(nat%nat_uc == 0): + nuc = np.int(np.round(float(nat)/float(nat_uc))) + else: + print('Number of unit cell could not be determined from the number of atoms!', nat, nat_uc) + if(len(fc2) == nat_uc): + indices = np.arange(nat_uc) + elif(len(fc2) == nat): + indices = u2s.copy() + else: + raise RuntimeError('Unexpected number of pairs in second order force constants! ', len(fc2)) + ind_s = np.zeros_like(s2u) + for iat in range(nat): + for jat in range(nat_uc): + if(s2u[iat] == u2s[jat]): + ind_s[iat] = jat + vecs = phonon.supercell.scaled_positions - phonon.supercell.scaled_positions[0] + for iat in range(nat): + for ix in range(3): + if(vecs[iat][ix] < -1.0e-3): + vecs[iat][ix] += 1.0 + elif(vecs[iat][ix] > 0.999): + vecs[iat][ix] -= 1.0 + + vecs = np.round(vecs, 5) + rvec = vecs[0:nuc] + invcell = np.linalg.inv(phonon.primitive.cell) + ind_u = np.zeros_like(s2u) + for iat in range(nat): + found = False + lvec = vecs[iat] - vecs[s2u[iat]] + for ix in range(3): + if(lvec[ix] < -1.0e-3): + lvec[ix] += 1.0 + elif(lvec[ix] > 0.999): + lvec[ix] -= 1.0 + for iuc in range(nuc): + if(np.linalg.norm(lvec - rvec[iuc]) < 1.0e-4): + ind_u[iat] = iuc + found = True + break + if(not found): + print('Could not find the unit cell of atom: ', iat) + print(lvec) + sscha_fc2 = np.zeros((nuc, 3*nat_uc, 3*nat_uc)) + for iat in range(nat_uc): + for jat in range(nat): + iuc = ind_u[jat] + sscha_fc2[iuc, 3*iat:3*(iat+1), 3*ind_s[jat]:3*(ind_s[jat] + 1)] = fc2[indices[iat]][jat] + rvec = np.dot(rvec, phonon.supercell.cell) + + return sscha_fc2, rvec + + # Generate CC.Structure from PhonopyAtoms + def get_sscha_structure_from_phonopy(phatoms): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + sscha_structure = Structure.Structure(nat = len(phatoms.positions)) + sscha_structure.coords = phatoms.positions + sscha_structure.N_atoms = len(phatoms.positions) + sscha_structure.atoms = phatoms.symbols + sscha_structure.unit_cell = phatoms.cell + sscha_structure.has_unit_cell = True + for iat in range(sscha_structure.N_atoms): + sscha_structure.masses[sscha_structure.atoms[iat]] = phatoms.masses[iat]/MASS_RY_TO_UMA + + return sscha_structure + + # Get Cellconstructor.Phonons from Phonopy object + def sscha_phonons_from_phonopy(phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure + sscha_supercell = get_sscha_structure_from_phonopy(phonon.supercell) + + nat_uc = sscha_structure.N_atoms + nat_sc = sscha_supercell.N_atoms + + q_grid = symmetries.GetQGrid(sscha_structure.unit_cell, np.diag(phonon.supercell_matrix)) + gamma_index = np.argmin(np.sum(np.array(q_grid)**2, axis = 1)) + q_grid[gamma_index] = q_grid[0].copy() + q_grid[0] = np.zeros(3, dtype = np.double) + dyn = Phonons.Phonons(sscha_structure, len(q_grid)) + dyn.q_tot = q_grid + + if(len(phonon.force_constants) == nat_sc): + fc2 = phonon.force_constants.copy()/RY_TO_EV*BOHR_TO_ANGSTROM**2 + elif(len(phonon.force_constants) == nat_uc): + fc2 = compact_fc_to_full_fc(phonon, phonon.force_constants) + fc2 *= BOHR_TO_ANGSTROM**2/RY_TO_EV + else: + raise RuntimeError('Number of force constants does not match expected phonopy formats! ') + + sscha_fc2 = np.zeros( (3*nat_sc, 3*nat_sc), dtype = np.double) + for iat in range(nat_sc): + for jat in range(nat_sc): + sscha_fc2[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = fc2[iat, jat] + + dynq = Phonons.GetDynQFromFCSupercell(sscha_fc2, np.array(dyn.q_tot), sscha_structure, sscha_supercell) + dyn.dynmats = dynq + dyn.AdjustQStar() + + return dyn + + + # Get ForceTensor.Tensor3 from Phono3py object + def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + unitcell = get_sscha_structure_from_phonopy(tc.primitive) + supercell = get_sscha_structure_from_phonopy(tc.supercell) + uc_nat = unitcell.N_atoms + sc_nat = supercell.N_atoms + if(uc_nat in tc.fc3.shape[0:3]): + print('Compact forceconstants.') + tc.generate_displacements() + supercells = tc.supercells_with_displacements + tc.fc3 = force_constants_3rd_order + fcart_dummy = [] + for isup in range(len(supercells)): + fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) + tc.forces = fcart_dummy + disps, _ = get_displacements_and_forces_fc3(tc.dataset) + first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) + s2p_map = tc.primitive.s2p_map + p2s_map = tc.primitive.p2s_map + p2p_map = tc.primitive.p2p_map + s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") + for i in first_disp_atoms: + assert i in p2s_map + target_atoms = [i for i in p2s_map if i not in first_disp_atoms] + rotations = tc.symmetry.symmetry_operations["rotations"] + permutations = tc.symmetry.atomic_permutations + distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) + + supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() + supercell_structure = unitcell.generate_supercell(supercell_matrix) + atom_mapping = np.zeros(len(supercell.coords), dtype=int) + already_there = [False for x in range(len(supercell.coords))] + for iat in range(len(supercell.coords)): + found_atom = False + for jat in range(len(supercell.coords)): + if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and not already_there[jat]): + atom_mapping[iat] = jat + found_atom = True + already_there[jat] = True + break + elif(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and already_there[jat]): + raise RuntimeError('Already matched this atom!') + if(not found_atom): + print('Could not find ' + str(iat + 1) + ' atom in the structure!') + if(not np.all(already_there)): + raise RuntimeError('Did not match all atoms...') + tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) + aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) + for iat in range(sc_nat): + iat1 = atom_mapping[iat] + for jat in range(sc_nat): + jat1 = atom_mapping[jat] + for kat in range(sc_nat): + kat1 = atom_mapping[kat] + for i in range(3): + for j in range(3): + for k in range(3): + aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] + d3 = np.asfortranarray(aux_tensor) + if(apply_symmetries): + qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) + qe_sym.SetupFromSPGLIB() + qe_sym.ApplySymmetryToTensor3(d3) + d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV + tensor3.SetupFromTensor(d3) + np.save("d3_realspace_sym.npy", d3) + + print('Translated phonopy 3rd order force constants.') + return tensor3 + + + def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc != np.shape(red_vecs_SSCHA)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order = np.zeros(np.shape(red_vecs_SSCHA)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,3,3)) + for iuc in range(nuc): + for iat in range(nat): + for jat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**2 + + def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA_1 = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_SSCHA_2 = np.round(SSCHA_tensor.x_r_vector3.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc**2 != np.shape(red_vecs_SSCHA_1)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order_1 = np.zeros(np.shape(red_vecs_SSCHA_1)[1], dtype = int) + unit_cell_order_2 = np.zeros(np.shape(red_vecs_SSCHA_2)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA_1)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_1[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_1[iuc] = iat + for iuc in range(np.shape(red_vecs_SSCHA_2)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_2[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_2[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,nuc*nat,3,3,3)) + for iuc in range(nuc**2): + for iat in range(nat): + for jat in range(nat): + for kat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order_1[iuc]][kat*nuc + unit_cell_order_2[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1), 3*kat:3*(kat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**3 diff --git a/cellconstructor/SSCHA_phonopy_parser.py b/cellconstructor/SSCHA_phonopy_parser.py deleted file mode 100644 index a0f62d8c..00000000 --- a/cellconstructor/SSCHA_phonopy_parser.py +++ /dev/null @@ -1,303 +0,0 @@ -import numpy as np -import phonopy - -import cellconstructor as CC - -import cellconstructor.Structure as Structure -import cellconstructor.ForceTensor -import cellconstructor.Phonons as Phonons -import cellconstructor.Methods as Methods -import cellconstructor.symmetries as symmetries -import cellconstructor.Spectral -from cellconstructor.Units import * -from phono3py.phonon3.fc3 import set_permutation_symmetry_compact_fc3, set_permutation_symmetry_fc3, set_translational_invariance_compact_fc3, set_translational_invariance_fc3, cutoff_fc3_by_zero, distribute_fc3 -from phono3py.phonon3.dataset import get_displacements_and_forces_fc3 -from phonopy.harmonic.force_constants import compact_fc_to_full_fc - -EV_TO_J = 1.602176634e-19 -AU = 1.66053906660e-27 - -# Check if two vectors are same if we account for periodic boundary conditions -def same_vectors(vec1, vec2, cell): - rvec1 = np.dot(vec1, cell) - rvec2 = np.dot(vec2, cell) - if(np.linalg.norm(rvec1 - rvec2) < 1.0-6): - return True - else: - same = False - for ix in range(-1,2): - if(not same): - for iy in range(-1,2): - if(not same): - for iz in range(-1,2): - rvec3 = rvec2 + np.array([ix,iy,iz]) - if(np.linalg.norm(rvec1 - rvec3) < 1.0-6): - same = True - break - return same - -# Rewrite phonopy force constants to a format identical to CC.ForceTensor one -# Better use sscha_phonons_from_phonopy ! -def phonopy_fc2_to_tensor2(fc2, phonon): - s2u = phonon.supercell.s2u_map.copy() - u2s = phonon.supercell.u2s_map.copy() - nat_uc = len(u2s) - nat = len(s2u) - if(nat%nat_uc == 0): - nuc = np.int(np.round(float(nat)/float(nat_uc))) - else: - print('Number of unit cell could not be determined from the number of atoms!', nat, nat_uc) - if(len(fc2) == nat_uc): - indices = np.arange(nat_uc) - elif(len(fc2) == nat): - indices = u2s.copy() - else: - raise RuntimeError('Unexpected number of pairs in second order force constants! ', len(fc2)) - ind_s = np.zeros_like(s2u) - for iat in range(nat): - for jat in range(nat_uc): - if(s2u[iat] == u2s[jat]): - ind_s[iat] = jat - vecs = phonon.supercell.scaled_positions - phonon.supercell.scaled_positions[0] - for iat in range(nat): - for ix in range(3): - if(vecs[iat][ix] < -1.0e-3): - vecs[iat][ix] += 1.0 - elif(vecs[iat][ix] > 0.999): - vecs[iat][ix] -= 1.0 - - vecs = np.round(vecs, 5) - rvec = vecs[0:nuc] -# rvec = np.dot(rvec, phonon.supercell.cell) -# vecs = np.dot(vecs, phonon.supercell.cell) - invcell = np.linalg.inv(phonon.primitive.cell) - ind_u = np.zeros_like(s2u) - for iat in range(nat): - found = False - lvec = vecs[iat] - vecs[s2u[iat]] - for ix in range(3): - if(lvec[ix] < -1.0e-3): - lvec[ix] += 1.0 - elif(lvec[ix] > 0.999): - lvec[ix] -= 1.0 - for iuc in range(nuc): - if(np.linalg.norm(lvec - rvec[iuc]) < 1.0e-4): - ind_u[iat] = iuc - found = True - break - if(not found): - print('Could not find the unit cell of atom: ', iat) - print(lvec) - print(ind_u) - sscha_fc2 = np.zeros((nuc, 3*nat_uc, 3*nat_uc)) - print(ind_s) - print(indices) - for iat in range(nat_uc): - for jat in range(nat): - iuc = ind_u[jat] - sscha_fc2[iuc, 3*iat:3*(iat+1), 3*ind_s[jat]:3*(ind_s[jat] + 1)] = fc2[indices[iat]][jat] - rvec = np.dot(rvec, phonon.supercell.cell) - - return sscha_fc2, rvec - -# Generate CC.Structure from PhonopyAtoms -def get_sscha_structure_from_phonopy(phatoms): - - sscha_structure = Structure.Structure(nat = len(phatoms.positions)) - sscha_structure.coords = phatoms.positions - sscha_structure.N_atoms = len(phatoms.positions) - sscha_structure.atoms = phatoms.symbols - sscha_structure.unit_cell = phatoms.cell - sscha_structure.has_unit_cell = True - for iat in range(sscha_structure.N_atoms): - sscha_structure.masses[sscha_structure.atoms[iat]] = phatoms.masses[iat]/MASS_RY_TO_UMA - - return sscha_structure - -# Get Cellconstructor.Phonons from Phonopy object -def sscha_phonons_from_phonopy(phonon): - - sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure - sscha_supercell = get_sscha_structure_from_phonopy(phonon.supercell) - - nat_uc = sscha_structure.N_atoms - nat_sc = sscha_supercell.N_atoms - - q_grid = symmetries.GetQGrid(sscha_structure.unit_cell, np.diag(phonon.supercell_matrix)) - gamma_index = np.argmin(np.sum(np.array(q_grid)**2, axis = 1)) - q_grid[gamma_index] = q_grid[0].copy() - q_grid[0] = np.zeros(3, dtype = np.double) - dyn = Phonons.Phonons(sscha_structure, len(q_grid)) - dyn.q_tot = q_grid - - if(len(phonon.force_constants) == nat_sc): - fc2 = phonon.force_constants.copy()/RY_TO_EV*BOHR_TO_ANGSTROM**2 - elif(len(phonon.force_constants) == nat_uc): - fc2 = compact_fc_to_full_fc(phonon, phonon.force_constants) - fc2 *= BOHR_TO_ANGSTROM**2/RY_TO_EV - else: - raise RuntimeError('Number of force constants does not match expected phonopy formats! ') - - sscha_fc2 = np.zeros( (3*nat_sc, 3*nat_sc), dtype = np.double) - for iat in range(nat_sc): - for jat in range(nat_sc): - sscha_fc2[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = fc2[iat, jat] - - dynq = Phonons.GetDynQFromFCSupercell(sscha_fc2, np.array(dyn.q_tot), sscha_structure, sscha_supercell) - dyn.dynmats = dynq - dyn.AdjustQStar() - - return dyn - - -# Get ForceTensor.Tensor3 from Phono3py object -def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): - - unitcell = get_sscha_structure_from_phonopy(tc.primitive) - supercell = get_sscha_structure_from_phonopy(tc.supercell) - uc_nat = unitcell.N_atoms - sc_nat = supercell.N_atoms - if(uc_nat in tc.fc3.shape[0:3]): - print('Compact forceconstants.') - tc.generate_displacements() - supercells = tc.supercells_with_displacements - tc.fc3 = force_constants_3rd_order - fcart_dummy = [] - for isup in range(len(supercells)): - fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) - tc.forces = fcart_dummy - disps, _ = get_displacements_and_forces_fc3(tc.dataset) - first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) - s2p_map = tc.primitive.s2p_map - p2s_map = tc.primitive.p2s_map - p2p_map = tc.primitive.p2p_map - s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") - for i in first_disp_atoms: - assert i in p2s_map - target_atoms = [i for i in p2s_map if i not in first_disp_atoms] - rotations = tc.symmetry.symmetry_operations["rotations"] - permutations = tc.symmetry.atomic_permutations - distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) - - supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() - #print(supercell_matrix) - #print(unitcell.unit_cell) - #print(unitcell.coords) - supercell_structure = unitcell.generate_supercell(supercell_matrix) - #print(supercell_structure.unit_cell) - #print(supercell_structure.coords) - atom_mapping = np.zeros(len(supercell.coords), dtype=int) - already_there = [False for x in range(len(supercell.coords))] - for iat in range(len(supercell.coords)): - found_atom = False - for jat in range(len(supercell.coords)): - if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and not already_there[jat]): - atom_mapping[iat] = jat - found_atom = True - already_there[jat] = True - break - elif(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and already_there[jat]): - raise RuntimeError('Already matched this atom!') - if(not found_atom): - print('Could not find ' + str(iat + 1) + ' atom in the structure!') - if(not np.all(already_there)): - raise RuntimeError('Did not match all atoms...') -# print(atom_mapping) - tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) - #print(tensor3.supercell_structure.unit_cell) - #print(tensor3.supercell_structure.coords) - aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) - for iat in range(sc_nat): - iat1 = atom_mapping[iat] - for jat in range(sc_nat): - jat1 = atom_mapping[jat] - for kat in range(sc_nat): - kat1 = atom_mapping[kat] - for i in range(3): - for j in range(3): - for k in range(3): - aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] - d3 = np.asfortranarray(aux_tensor) - if(apply_symmetries): - qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) - qe_sym.SetupFromSPGLIB() - qe_sym.ApplySymmetryToTensor3(d3) - d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV - tensor3.SetupFromTensor(d3) - np.save("d3_realspace_sym.npy", d3) - - print('Translated phonopy 3rd order force constants.') - return tensor3 - -def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): - - SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) - red_vecs_SSCHA = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) - red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) - dims = np.diag(phonon.supercell_matrix) - nuc = np.prod(dims) - if(nuc != np.shape(red_vecs_SSCHA)[1]): - print('Phonopy and SSCHA have different number of unit cells!') - print('Make sure you do not center() SSCHA tensor before attempting this conversion!') - raise RuntimeError('Non-conforming shapes of matrices!') - nat = len(phonon.primitive.positions) - s2u = phonon.supercell.s2u_map.copy() - primitive_cell_position = red_vecs_phonopy[s2u] - for iat in range(len(red_vecs_phonopy)): - red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] - for i in range(3): - if(red_vecs_phonopy[iat][i] >= dims[i]): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] - elif(red_vecs_phonopy[iat][i] < 0.0): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] - unit_cell_order = np.zeros(np.shape(red_vecs_SSCHA)[1], dtype = int) - for iuc in range(np.shape(red_vecs_SSCHA)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order[iuc] = iat - phonopy_tensor = np.zeros((nat,nuc*nat,3,3)) - for iuc in range(nuc): - for iat in range(nat): - for jat in range(nat): - phonopy_tensor[iat][jat*nuc + unit_cell_order[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)] - return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**2 - -def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): - - SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) - red_vecs_SSCHA_1 = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) - red_vecs_SSCHA_2 = np.round(SSCHA_tensor.x_r_vector3.copy().astype(float), 4) - red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) - dims = np.diag(phonon.supercell_matrix) - nuc = np.prod(dims) - if(nuc**2 != np.shape(red_vecs_SSCHA_1)[1]): - print('Phonopy and SSCHA have different number of unit cells!') - print('Make sure you do not center() SSCHA tensor before attempting this conversion!') - raise RuntimeError('Non-conforming shapes of matrices!') - nat = len(phonon.primitive.positions) - s2u = phonon.supercell.s2u_map.copy() - primitive_cell_position = red_vecs_phonopy[s2u] - for iat in range(len(red_vecs_phonopy)): - red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] - for i in range(3): - if(red_vecs_phonopy[iat][i] >= dims[i]): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] - elif(red_vecs_phonopy[iat][i] < 0.0): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] - unit_cell_order_1 = np.zeros(np.shape(red_vecs_SSCHA_1)[1], dtype = int) - unit_cell_order_2 = np.zeros(np.shape(red_vecs_SSCHA_2)[1], dtype = int) - for iuc in range(np.shape(red_vecs_SSCHA_1)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA_1[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order_1[iuc] = iat - for iuc in range(np.shape(red_vecs_SSCHA_2)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA_2[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order_2[iuc] = iat - phonopy_tensor = np.zeros((nat,nuc*nat,nuc*nat,3,3,3)) - for iuc in range(nuc**2): - for iat in range(nat): - for jat in range(nat): - for kat in range(nat): - phonopy_tensor[iat][jat*nuc + unit_cell_order_1[iuc]][kat*nuc + unit_cell_order_2[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1), 3*kat:3*(kat+1)] - return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**3 diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index a0d6de5a..aa364830 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -9,7 +9,6 @@ import scipy, scipy.optimize from scipy import integrate import h5py -import psutil # Import the Fortran Code import symph @@ -29,6 +28,12 @@ import time +__SEEKPATH=False +try: + import phonopy + __SEEKPATH=True +except: + __SEEKPATH=False try: from mpi4py import MPI @@ -308,7 +313,7 @@ def get_kpoints_in_path(path, nkpts, kprim): return kpoints, distance, segments -def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): +def centering_fc3(tensor3, check_for_symmetries = True, Far = 1): rprim = tensor3.unitcell_structure.unit_cell.copy() irprim = np.linalg.inv(rprim) rsup = tensor3.supercell_structure.unit_cell.copy() @@ -329,7 +334,6 @@ def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): print('ForceTensor most likely not previously centered! ') if(check_for_symmetries): permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) - print(psutil.virtual_memory().percent) if(not permutation): print('Permutation symmetry not satisfied. Forcing symmetry! ') fc3 = thermal_conductivity.third_order_cond_centering.apply_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) @@ -354,7 +358,7 @@ def stupid_centering_fc3_v3(tensor3, check_for_symmetries = True, Far = 1): tensor3.tensor = fc3[0:ntrip] tensor3.x_r_vector2 = np.rint(np.dot(r_vector2[0:ntrip,:], irprim), dtype=float).T tensor3.x_r_vector3 = np.rint(np.dot(r_vector3[0:ntrip,:], irprim), dtype=float).T - write_fc3(tensor3) + #write_fc3(tensor3) if(check_for_symmetries): permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) if(not permutation): @@ -397,257 +401,6 @@ def write_fc3(tensor3): outfile.write(3*' ' + format(tensor3.tensor[i,3*iat+j,3*jat+j1,3*kat+k1], '.8f')) outfile.write('\n') -def stupid_centering_fc3_v2(tensor3, Far = 1): - - rprim = tensor3.unitcell_structure.unit_cell.copy() - irprim = np.linalg.inv(rprim) - rsup = tensor3.supercell_structure.unit_cell.copy() - irsup = np.linalg.inv(rsup) - #print(rprim) - positions = tensor3.unitcell_structure.coords.copy() - xpos = np.dot(positions, np.linalg.inv(rprim)) - natom = len(xpos) - #print(xpos) - symbols = tensor3.unitcell_structure.atoms - unique_symbols = np.unique(symbols) - unique_numbers = np.arange(len(unique_symbols), dtype=int) + 1 - numbers = np.zeros(len(symbols)) - for iat in range(len(symbols)): - for jat in range(len(unique_symbols)): - if(symbols[iat] == unique_symbols[jat]): - numbers[iat] = unique_numbers[jat] - #print(numbers) - cell = (rprim, xpos, numbers) - - if(tensor3.n_R == tensor3.n_sup**2): - print('Not previously centered. Stupid centering!') - got = [False for x in range(tensor3.n_R)] - pairs = [] - # Check if it satisfies the permutation symmetry - for i in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,i].copy() - rvec3 = tensor3.r_vector3[:,i].copy() - if(np.linalg.norm(rvec2) < 1.0e-5 and np.linalg.norm(rvec3) < 1.0e-5): - pairs.append([i,i]) - got[i] = True - else: - if(not got[i]): - for j in range(i, tensor3.n_R): - if(not got[j]): - rvec21 = tensor3.r_vector2[:,j].copy() - rvec31 = tensor3.r_vector3[:,j].copy() - if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): - pairs.append([i,j]) - got[i] = True - got[j] = True - if(not np.all(got)): - for i in range(tensor3.n_R): - if(not got[i]): - print(tensor3.x_r_vector2[:,i]) - print(tensor3.x_r_vector3[:,i]) - print('') - else: - print('Found all pairs') - for ipair in range(len(pairs)): - if(pairs[ipair][0] != pairs[ipair][1]): - ip = pairs[ipair][0] - jp = pairs[ipair][1] - for i in range(3*natom): - for iat in range(natom): - for jat in range(natom): - if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): - print('Permutation symmetry failed original!') - print(tensor3.tensor[ip,i]) - print(tensor3.tensor[jp,i]) - print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) - print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) - raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) - break - new_r_vector2 = [[] for iat in range(natom**3)] - new_r_vector3 = [[] for iat in range(natom**3)] - new_tensor = [[] for iat in range(natom**3)] - multiplicity = [[] for iat in range(natom**3)] - print('Finished check. Centering...') - for ir in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,ir].copy() - rvec3 = tensor3.r_vector3[:,ir].copy() - xvec2 = np.dot(rvec2, irsup) - xvec3 = np.dot(rvec3, irsup) - size2 = np.linalg.norm(rvec2) - size20 = np.linalg.norm(rvec2) - size3 = np.linalg.norm(rvec3) - size30 = np.linalg.norm(rvec3) - size = np.linalg.norm(rvec3 - rvec2) + size2 + size3 - rvec2_new = [[] for iat in range(natom**3)] - rvec3_new = [[] for iat in range(natom**3)] - # Find the shortest pair vectors in the mirror supercells -Far <= x <= Far - for iat in range(natom): - for jat in range(natom): - for kat in range(natom): - index = kat + jat*natom + natom**2*iat - rvec2 = tensor3.r_vector2[:,ir].copy() + positions[jat] - positions[iat] - rvec3 = tensor3.r_vector3[:,ir].copy() + positions[kat] - positions[iat] - xvec2 = np.dot(rvec2, irsup) - xvec3 = np.dot(rvec3, irsup) - size2 = np.linalg.norm(rvec2) - size20 = np.linalg.norm(rvec2) - size3 = np.linalg.norm(rvec3) - size30 = np.linalg.norm(rvec3) - for i in range(-Far,Far + 1): - for j in range(-Far, Far + 1): - for k in range(-Far, Far +1): - xvec21 = xvec2 + np.array([i,j,k]) - rvec21 = np.dot(xvec21, rsup) - size21 = np.linalg.norm(rvec21) - if(size21 <= size2 + 1.0e-6): - if(abs(size21 - size2) < 1.0e-6): - uc_vec = tensor3.r_vector2[:,ir].copy() - uc_vec = np.dot(uc_vec, irsup) - uc_vec += np.array([i,j,k]) - uc_vec = np.dot(uc_vec, rsup) - rvec2_new[index].append(uc_vec) - else: - uc_vec = tensor3.r_vector2[:,ir].copy() - uc_vec = np.dot(uc_vec, irsup) - uc_vec += np.array([i,j,k]) - uc_vec = np.dot(uc_vec, rsup) - rvec2_new[index] = [] - rvec2_new[index].append(uc_vec) - size2 = size21 - rvec2 = rvec21.copy() - xvec31 = xvec3 + np.array([i,j,k]) - rvec31 = np.dot(xvec31, rsup) - size31 = np.linalg.norm(rvec31) - if(size31 <= size3 + 1.0e-6): - if(abs(size31 - size3) < 1.0e-6): - uc_vec = tensor3.r_vector3[:,ir].copy() - uc_vec = np.dot(uc_vec, irsup) - uc_vec += np.array([i,j,k]) - uc_vec = np.dot(uc_vec, rsup) - rvec3_new[index].append(uc_vec) - else: - uc_vec = tensor3.r_vector3[:,ir].copy() - uc_vec = np.dot(uc_vec, irsup) - uc_vec += np.array([i,j,k]) - uc_vec = np.dot(uc_vec, rsup) - rvec3_new[index] = [] - rvec3_new[index].append(uc_vec) - size3 = size31 - rvec3 = rvec31.copy() - # For each pair of the shortest pairs construct another entry to tensor3 and scale it with multiplicity - for iuc in range(len(rvec2_new[index])): - for juc in range(len(rvec3_new[index])): - already_there = False - for kuc in range(len(new_r_vector2[index])): - if(np.linalg.norm(rvec2_new[index][iuc] - new_r_vector2[index][kuc]) < 1.0e-6 and \ - np.linalg.norm(rvec3_new[index][juc] - new_r_vector3[index][kuc]) < 1.0e-6): - already_there = True - print('Would double count this one!') - break - if not already_there: - new_r_vector2[index].append(rvec2_new[index][iuc]) - new_r_vector3[index].append(rvec3_new[index][juc]) - new_tensor[index].append(tensor3.tensor[ir]/float(len(rvec2_new[index])*len(rvec3_new[index]))) - multiplicity[index].append(len(rvec2_new[index])*len(rvec3_new[index])) - n_R = [0 for x in range(natom**3)] - for iat in range(natom): - for jat in range(natom): - for kat in range(natom): - n_R[kat + jat*natom +iat*natom**2] = len(new_r_vector2[kat + jat*natom + natom**2*iat]) - #Check if all n_R are equal - if(n_R.count(n_R[0]) == len(n_R)): - index0 = 0 - else: - index0 = np.argsort(n_R)[-1] - r_vector2 = new_r_vector2[index0].copy() - r_vector3 = new_r_vector3[index0].copy() - extra = 0 - for itrip in range(len(n_R)): - if(itrip != index0): - for iuc in range(len(new_r_vector2[itrip])): - already_there = False - for juc in range(len(r_vector2)): - if(np.linalg.norm(r_vector2[juc] - new_r_vector2[itrip][iuc]) < 1.0e-6 and \ - np.linalg.norm(r_vector3[juc] - new_r_vector3[itrip][iuc]) < 1.0e-6): - already_there = True - break - if(not already_there): - extra += 1 - r_vector2.append(new_r_vector2[itrip][iuc]) - r_vector3.append(new_r_vector3[itrip][iuc]) - print('Added ' + str(extra) + ' new triplets!') - fc3 = [] - for iuc in range(len(r_vector2)): - fc3.append(np.zeros_like(tensor3.tensor[0])) - for iat in range(natom): - for jat in range(natom): - for kat in range(natom): - index = kat + jat*natom + iat*natom**2 - found = False - for juc in range(len(new_r_vector2[index])): - if(np.linalg.norm(new_r_vector2[index][juc] - r_vector2[iuc]) < 1.0e-6 and \ - np.linalg.norm(new_r_vector3[index][juc] - r_vector3[iuc]) < 1.0e-6): - fc3[iuc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat] = new_tensor[index][juc][3*iat:3+3*iat,3*jat:3+3*jat,3*kat:3+3*kat]#*multiplicity[index][juc]/multiplicity[index][iuc] - found = True - break - print('Final number of triplets: ', len(r_vector2)) - tensor3.n_R = len(r_vector2) - tensor3.r_vector2 = np.array(r_vector2).T - tensor3.r_vector3 = np.array(r_vector3).T - tensor3.x_r_vector2 = np.zeros_like(tensor3.r_vector2) - tensor3.x_r_vector3 = np.zeros_like(tensor3.r_vector3) - tensor3.tensor = np.array(fc3) - write_fc3(tensor3) - got = [False for x in range(tensor3.n_R)] - pairs = [] - for i in range(tensor3.n_R): - rvec2 = tensor3.r_vector2[:,i].copy() - rvec3 = tensor3.r_vector3[:,i].copy() - tensor3.x_r_vector2[:,i] = np.rint(np.dot(tensor3.r_vector2[:,i], irprim), dtype=float) - tensor3.x_r_vector3[:,i] = np.rint(np.dot(tensor3.r_vector3[:,i], irprim), dtype=float) - # Find pairs to check if this centering broke permutation symmetry - if(np.linalg.norm(rvec2 - rvec3) < 1.0e-5): - pairs.append([i,i]) - got[i] = True - else: - if(not got[i]): - for j in range(i, tensor3.n_R): - if(not got[j]): - rvec21 = tensor3.r_vector2[:,j].copy() - rvec31 = tensor3.r_vector3[:,j].copy() - if(np.linalg.norm(rvec21 - rvec3) < 1.0e-5 and np.linalg.norm(rvec31 - rvec2) < 1.0e-5): - pairs.append([i,j]) - got[i] = True - got[j] = True - if(not np.all(got)): - for i in range(tensor3.n_R): - if(not got[i]): - print(tensor3.x_r_vector2[:,i]) - print(tensor3.x_r_vector3[:,i]) - print('') - else: - print('Found all pairs') - for ipair in range(len(pairs)): - if(pairs[ipair][0] != pairs[ipair][1]): - ip = pairs[ipair][0] - jp = pairs[ipair][1] - for i in range(3*natom): - for iat in range(natom): - for jat in range(natom): - if(np.any(np.abs(tensor3.tensor[ip,i,3*iat:3*(iat + 1), 3*jat:3*(jat+1)] - tensor3.tensor[jp,i,3*jat:3*(jat + 1), 3*iat:3*(iat+1)].T) > 1.0e-10*np.amax(np.abs(tensor3.tensor)))): - print('Permutation symmetry failed!') - print(tensor3.tensor[ip,i]) - print(tensor3.tensor[jp,i]) - print(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) - print(np.abs(tensor3.tensor[ip,i] - tensor3.tensor[jp,i].T) > 1.0e-8*np.amax(np.abs(tensor3.tensor[ip,i]))) - raise RuntimeError('Get me out!', np.amax(np.abs(tensor3.tensor[ip,i]))) - break - - else: - print('Probably already centered! Nothing to do!') - - return tensor3 - def find_q_mq_pairs(kpoints): pairs = [] @@ -1186,7 +939,7 @@ def setup_smearings(self, smearing_value = 0.00005): self.sigmas[ikpt][iband] = delta_v*delta_q*self.smearing_scale else: self.sigmas[ikpt][iband] = 0.0 - min_smear = np.amax(self.sigmas)/10.0 # We can't have scattering zero for modes with 0 group velocity, so we set it to this number! + min_smear = np.amax(self.sigmas)/10.0 # We can't have smearing zero for modes with 0 group velocity, so we set it to this number! self.sigmas[self.sigmas < min_smear] = min_smear if(np.all(self.sigmas == 0.0)): raise RuntimeError('All smearing values are zero!') @@ -1706,8 +1459,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort self.delta_omega = energies[1] - energies[0] ls_key = format(temperature, '.1f') - if(mode_mixing != 'no'): - print('WARNING! mode_mixing approach has been selected. Calculation of kappa in GK will not be possible!') + #if(mode_mixing != 'no'): + # print('WARNING! mode_mixing approach has been selected. Calculation of kappa in GK will not be possible!') if(method == 'python'): @@ -1902,23 +1655,28 @@ def get_lifetimes_selfconsistently(self, temperature, ne, gauss_smearing = False def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spectral_function_along_path', gauss_smearing = True, mode_mixing = 'no', kpoints = None, start_nkpts = 100, smear = None): """ - Calculate phonon lineshapes in full Brillouin zone. + Calculate phonon lineshapes for specific k-points. temperature : temperature to calculate lineshapes on. ne : Number of frequency points for the lineshapes gauss_smearing : are we using Gaussian smearing as approximation for energy conservation + mode_mixing : If true will calculate full phonon spectral function kpoints : the list of kpoints in reduced coordinates to calculate lineshapes for. If not provided generate them using seekpath - nkpts : Number of k points along the path. Will differ from the final number of points! - """ + start_nkpts : Number of k points along the path. Will differ from the final number of points! + smear : Smearing used for energy conservation. + """ + + if(not __SEEKPATH and kpoints is None): + raise RuntimeError('To automatically generated a line in reciprocal space one need seekpath. First do "pip install seekpath"!') + start_time = time.time() tics = [] distances = [] segments = [] if(kpoints is None): - import seekpath rat = np.dot(self.dyn.structure.coords, np.linalg.inv(self.dyn.structure.unit_cell)) sym = np.unique(self.dyn.structure.atoms) nt = np.zeros(len(rat)) @@ -1962,6 +1720,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec irrqgrid = kpoints.T scattering_events = np.zeros(nkpts, dtype=int) if(smear is None): + # One has to provide smearing. Otherwise we are using the largest smearing from the full Brillouin zone! sigmas = np.zeros((nkpts, self.nband)) sigmas[:,:] = np.amax(self.sigmas) else: @@ -2000,7 +1759,6 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec if(self.cp_mode == 'classical'): classical = True - print(psutil.virtual_memory().percent) if(mode_mixing == 'mode_mixing'): curr_ls = thermal_conductivity.get_lf.calculate_lineshapes_mode_mixing(irrqgrid, scattering_grids, weights, scattering_events,\ self.fc2.tensor, self.fc2.r_vector2, self.fc3.tensor, self.fc3.r_vector2, self.fc3.r_vector3, \ diff --git a/requirements.txt b/requirements.txt index 39182bbc..9f0dd198 100644 --- a/requirements.txt +++ b/requirements.txt @@ -3,3 +3,4 @@ numpy scipy ase spglib +h5py From 69cb43497cced599620f1a10d8cb2fe931a8f709 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 15 May 2023 08:33:05 +0200 Subject: [PATCH 141/204] Changed saving method! --- cellconstructor/ThermalConductivity.py | 185 ++----------------------- requirements.txt | 1 - 2 files changed, 15 insertions(+), 171 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index aa364830..1d509b4e 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -8,7 +8,6 @@ import os, sys import scipy, scipy.optimize from scipy import integrate -import h5py # Import the Fortran Code import symph @@ -441,6 +440,16 @@ def rotate_eigenvectors(ddm, eigs): return rot_eigvecs +def load_thermal_conductivity(filename = 'tc.pkl'): + + import pickle + + infile = open(filename, 'rb') + tc = pickle.load(infile) + infile.close() + return tc + + class ThermalConductivity: def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', group_velocity_mode = 'analytical', off_diag = False): @@ -526,178 +535,14 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.kappa = {} self.got_scattering_rates_isotopes = False - ################################################################################################################################## - - def save(self, filename = 'sscha_thermal_conductivity.h5'): + ################################################################################################################### - """ - Routine to save most of the information needed for further postprocessing. - - filename : Title of the file the information is to be stored to + def save_pickle(self, filename = 'tc.pkl'): - """ + import pickle - hf = h5py.File(filename, 'w') - - ne = None - - if(self.smearing_scale is not None): - hf.create_dataset('smearing_scale', data = np.array([self.smearing_scale])) - hf.create_dataset('kpoint_grid', data = self.kpoint_grid) - hf.create_dataset('scattering_grid', data = self.scattering_grid) - hf.create_dataset('unit_cell', data = self.unitcell) - hf.create_dataset('supercell', data = self.supercell) - dt = h5py.special_dtype(vlen=str) - hf.create_dataset('smearing_type', data = self.smearing_type, dtype=dt) - hf.create_dataset('cp_mode', data = self.cp_mode) - hf.create_dataset('off_diag', data = self.off_diag) - hf.create_dataset('reciprocal_lattice', data = self.reciprocal_lattice) - hf.create_dataset('k_points', data = self.k_points) - hf.create_dataset('qpoints', data = self.qpoints) - hf.create_dataset('delta_omega', data = self.delta_omega) - hf.create_dataset('nkpt', data = self.nkpt) - hf.create_dataset('nband', data = self.nband) - hf.create_dataset('nirrkpt', data = self.nirrkpt) - - irrqpts = [hf.create_group('irreducible_kpoint' + str(i + 1)) for i in range(self.nirrkpt)] - for ikpt in range(self.nirrkpt): - irrqpts[ikpt].create_dataset('k_point', data = self.irr_k_points[ikpt]) - irrqpts[ikpt].create_dataset('star', data = self.qstar[ikpt]) - irrqpts[ikpt].create_dataset('frequency', data = self.freqs[self.qstar[ikpt][0]]) - eigvecs = [] - gvels = [] - sigmas = [] - for istar in range(len(self.qstar[ikpt])): - jkpt = self.qstar[ikpt][istar] - eigvecs.append(self.eigvecs[jkpt]) - gvels.append(self.gvels[jkpt]) - sigmas.append(self.sigmas[jkpt]) - eigvecs = np.array(eigvecs) - gvels = np.array(gvels) - sigmas = np.array(sigmas) - irrqpts[ikpt].create_dataset('eigenvectors', data = eigvecs) - irrqpts[ikpt].create_dataset('group_velocities', data = gvels) - irrqpts[ikpt].create_dataset('sigmas', data = sigmas) - keys = [] - for key in self.lifetimes.keys(): - keys.append(key) - if(len(keys) > 0): - for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('lifetimes_' + keys[ik], data = self.lifetimes[keys[ik]][self.qstar[ikpt][0]]) - keys = [] - for key in self.freqs_shifts.keys(): - keys.append(key) - if(len(keys) > 0): - for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('freqs_shifts_' + keys[ik], data = self.freqs_shifts[keys[ik]][self.qstar[ikpt][0]]) - keys = [] - for key in self.lineshapes.keys(): - keys.append(key) - if(len(keys) > 0): - for ik in range(len(keys)): - if(ne is None): - ne = np.shape(self.lineshapes[keys[ik]])[-1] - hf.create_dataset('ne', data = ne) - else: - if(ne != np.shape(self.lineshapes[keys[ik]])[-1]): - raise RuntimeError('Number of energy/frequency points not same for all temperatures!') - irrqpts[ikpt].create_dataset('lineshapes_' + keys[ik], data = self.lineshapes[keys[ik]][self.qstar[ikpt][0]]) - keys = [] - for key in self.cp.keys(): - keys.append(key) - if(len(keys) > 0): - for ik in range(len(keys)): - irrqpts[ikpt].create_dataset('cp_' + keys[ik], data = self.cp[keys[ik]][self.qstar[ikpt][0]]) - keys = [] - for key in self.kappa.keys(): - keys.append(key) - if(len(keys) > 0): - for ik in range(len(keys)): - hf.create_dataset('kappa_' + keys[ik], data = self.kappa[keys[ik]]) - hf.close() - - def load(self, filename): - - """ - Routine to read the information that one might need for postprocessing! - - """ - - hf = h5py.File(filename, 'r') - - try: - self.smearing_scale = np.array(hf.get('smearing_scale')) - except: - pass - self.kpoint_grid = np.array(hf.get('kpoint_grid')) - self.scattering_grid = np.array(hf.get('scattering_grid')) - self.unitcell = np.array(hf.get('unit_cell')) - self.supercell = np.array(hf.get('supercell')) - self.smearing_type = np.array2string(np.array(hf.get('smearing_type')))[2:-1] - self.cp_mode = np.array2string(np.array(hf.get('cp_mode')))[2:-1] - self.off_diag = np.array(hf.get('off_diag')).item() - self.reciprocal_lattice = np.array(hf.get('reciprocal_lattice')) - self.k_points = np.array(hf.get('k_points')) - self.qpoints = np.array(hf.get('qpoints')) - self.delta_omega = np.array(hf.get('delta_omega')).item() - self.nkpt = np.array(hf.get('nkpt')).item() - self.nband = np.array(hf.get('nband')).item() - self.nirrkpt = np.array(hf.get('nirrkpt')).item() - ne = np.array(hf.get('ne')).item() - self.freqs = np.zeros((self.nkpt, self.nband)) - self.gruneisen = np.zeros((self.nkpt, self.nband)) - self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) - if(self.off_diag): - self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3)) - else: - self.gvels = np.zeros((self.nkpt, self.nband, 3)) - self.sigmas = np.zeros_like(self.freqs) - - self.irr_k_points = [] - self.qstar = [] - for i in range(self.nirrkpt): - self.irr_k_points.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('k_point'))) - self.qstar.append(np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('star'))) - eigvecs = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('eigenvectors')) - gvels = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('group_velocities')) - sigmas = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('sigmas')) - - for istar in range(len(self.qstar[-1])): - jkpt = self.qstar[-1][istar] - self.freqs[jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get('frequency')) - self.eigvecs[jkpt] = eigvecs[istar] - self.gvels[jkpt] = gvels[istar] - self.sigmas[jkpt] = sigmas[istar] - keys = [] - for key in hf.get('irreducible_kpoint' + str(i + 1)).keys(): - keys.append(key) - for key in keys: - if('cp' in key): - temp = key.split('_')[-1] - if(temp not in self.cp.keys()): - self.cp[temp] = np.zeros((self.nkpt, self.nband)) - self.cp[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) - elif('lifetimes' in key): - temp = key.split('_')[-1] - if(temp not in self.lifetimes.keys()): - self.lifetimes[temp] = np.zeros((self.nkpt, self.nband)) - self.lifetimes[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) - elif('freqs_shifts' in key): - temp = key.split('_')[-1] - if(temp not in self.lifetimes.keys()): - self.freqs_shifts[temp] = np.zeros((self.nkpt, self.nband)) - self.freqs_shifts[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) - elif('lineshapes' in key): - temp = key.split('_')[-1] - if(temp not in self.lineshapes.keys()): - print('Reading') - self.lineshapes[temp] = np.zeros((self.nkpt, self.nband, ne)) - self.lineshapes[temp][jkpt] = np.array(hf.get('irreducible_kpoint' + str(i + 1)).get(key)) - - for key in hf.keys(): - if('kappa' in key): - temp = key.split('_')[-1] - self.kappa[temp] = np.array(hf.get(key)) + with open(filename, 'wb') as outfile: + pickle.dump(self, outfile) ################################################################################################################################### diff --git a/requirements.txt b/requirements.txt index 9f0dd198..39182bbc 100644 --- a/requirements.txt +++ b/requirements.txt @@ -3,4 +3,3 @@ numpy scipy ase spglib -h5py From b11e8047c8e614a0533c602f6203336b5efcdd15 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Sat, 20 May 2023 13:22:22 +0200 Subject: [PATCH 142/204] Bug in Methods.py --- cellconstructor/Methods.py | 526 ++++++++++++++++++------------------- 1 file changed, 263 insertions(+), 263 deletions(-) diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index 20633730..ccfe7a8f 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -1925,269 +1925,269 @@ def same_vectors(vec1, vec2, cell): break return same - # Rewrite phonopy force constants to a format identical to CC.ForceTensor one - # Better use sscha_phonons_from_phonopy ! - def phonopy_fc2_to_tensor2(fc2, phonon): - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - s2u = phonon.supercell.s2u_map.copy() - u2s = phonon.supercell.u2s_map.copy() - nat_uc = len(u2s) - nat = len(s2u) - if(nat%nat_uc == 0): - nuc = np.int(np.round(float(nat)/float(nat_uc))) - else: - print('Number of unit cell could not be determined from the number of atoms!', nat, nat_uc) - if(len(fc2) == nat_uc): - indices = np.arange(nat_uc) - elif(len(fc2) == nat): - indices = u2s.copy() - else: - raise RuntimeError('Unexpected number of pairs in second order force constants! ', len(fc2)) - ind_s = np.zeros_like(s2u) - for iat in range(nat): - for jat in range(nat_uc): - if(s2u[iat] == u2s[jat]): - ind_s[iat] = jat - vecs = phonon.supercell.scaled_positions - phonon.supercell.scaled_positions[0] +# Rewrite phonopy force constants to a format identical to CC.ForceTensor one +# Better use sscha_phonons_from_phonopy ! +def phonopy_fc2_to_tensor2(fc2, phonon): + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + s2u = phonon.supercell.s2u_map.copy() + u2s = phonon.supercell.u2s_map.copy() + nat_uc = len(u2s) + nat = len(s2u) + if(nat%nat_uc == 0): + nuc = np.int(np.round(float(nat)/float(nat_uc))) + else: + print('Number of unit cell could not be determined from the number of atoms!', nat, nat_uc) + if(len(fc2) == nat_uc): + indices = np.arange(nat_uc) + elif(len(fc2) == nat): + indices = u2s.copy() + else: + raise RuntimeError('Unexpected number of pairs in second order force constants! ', len(fc2)) + ind_s = np.zeros_like(s2u) + for iat in range(nat): + for jat in range(nat_uc): + if(s2u[iat] == u2s[jat]): + ind_s[iat] = jat + vecs = phonon.supercell.scaled_positions - phonon.supercell.scaled_positions[0] + for iat in range(nat): + for ix in range(3): + if(vecs[iat][ix] < -1.0e-3): + vecs[iat][ix] += 1.0 + elif(vecs[iat][ix] > 0.999): + vecs[iat][ix] -= 1.0 + + vecs = np.round(vecs, 5) + rvec = vecs[0:nuc] + invcell = np.linalg.inv(phonon.primitive.cell) + ind_u = np.zeros_like(s2u) + for iat in range(nat): + found = False + lvec = vecs[iat] - vecs[s2u[iat]] + for ix in range(3): + if(lvec[ix] < -1.0e-3): + lvec[ix] += 1.0 + elif(lvec[ix] > 0.999): + lvec[ix] -= 1.0 + for iuc in range(nuc): + if(np.linalg.norm(lvec - rvec[iuc]) < 1.0e-4): + ind_u[iat] = iuc + found = True + break + if(not found): + print('Could not find the unit cell of atom: ', iat) + print(lvec) + sscha_fc2 = np.zeros((nuc, 3*nat_uc, 3*nat_uc)) + for iat in range(nat_uc): + for jat in range(nat): + iuc = ind_u[jat] + sscha_fc2[iuc, 3*iat:3*(iat+1), 3*ind_s[jat]:3*(ind_s[jat] + 1)] = fc2[indices[iat]][jat] + rvec = np.dot(rvec, phonon.supercell.cell) + + return sscha_fc2, rvec + +# Generate CC.Structure from PhonopyAtoms +def get_sscha_structure_from_phonopy(phatoms): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + sscha_structure = Structure.Structure(nat = len(phatoms.positions)) + sscha_structure.coords = phatoms.positions + sscha_structure.N_atoms = len(phatoms.positions) + sscha_structure.atoms = phatoms.symbols + sscha_structure.unit_cell = phatoms.cell + sscha_structure.has_unit_cell = True + for iat in range(sscha_structure.N_atoms): + sscha_structure.masses[sscha_structure.atoms[iat]] = phatoms.masses[iat]/MASS_RY_TO_UMA + + return sscha_structure + +# Get Cellconstructor.Phonons from Phonopy object +def sscha_phonons_from_phonopy(phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure + sscha_supercell = get_sscha_structure_from_phonopy(phonon.supercell) + + nat_uc = sscha_structure.N_atoms + nat_sc = sscha_supercell.N_atoms + + q_grid = symmetries.GetQGrid(sscha_structure.unit_cell, np.diag(phonon.supercell_matrix)) + gamma_index = np.argmin(np.sum(np.array(q_grid)**2, axis = 1)) + q_grid[gamma_index] = q_grid[0].copy() + q_grid[0] = np.zeros(3, dtype = np.double) + dyn = Phonons.Phonons(sscha_structure, len(q_grid)) + dyn.q_tot = q_grid + + if(len(phonon.force_constants) == nat_sc): + fc2 = phonon.force_constants.copy()/RY_TO_EV*BOHR_TO_ANGSTROM**2 + elif(len(phonon.force_constants) == nat_uc): + fc2 = compact_fc_to_full_fc(phonon, phonon.force_constants) + fc2 *= BOHR_TO_ANGSTROM**2/RY_TO_EV + else: + raise RuntimeError('Number of force constants does not match expected phonopy formats! ') + + sscha_fc2 = np.zeros( (3*nat_sc, 3*nat_sc), dtype = np.double) + for iat in range(nat_sc): + for jat in range(nat_sc): + sscha_fc2[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = fc2[iat, jat] + + dynq = Phonons.GetDynQFromFCSupercell(sscha_fc2, np.array(dyn.q_tot), sscha_structure, sscha_supercell) + dyn.dynmats = dynq + dyn.AdjustQStar() + + return dyn + + +# Get ForceTensor.Tensor3 from Phono3py object +def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + unitcell = get_sscha_structure_from_phonopy(tc.primitive) + supercell = get_sscha_structure_from_phonopy(tc.supercell) + uc_nat = unitcell.N_atoms + sc_nat = supercell.N_atoms + if(uc_nat in tc.fc3.shape[0:3]): + print('Compact forceconstants.') + tc.generate_displacements() + supercells = tc.supercells_with_displacements + tc.fc3 = force_constants_3rd_order + fcart_dummy = [] + for isup in range(len(supercells)): + fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) + tc.forces = fcart_dummy + disps, _ = get_displacements_and_forces_fc3(tc.dataset) + first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) + s2p_map = tc.primitive.s2p_map + p2s_map = tc.primitive.p2s_map + p2p_map = tc.primitive.p2p_map + s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") + for i in first_disp_atoms: + assert i in p2s_map + target_atoms = [i for i in p2s_map if i not in first_disp_atoms] + rotations = tc.symmetry.symmetry_operations["rotations"] + permutations = tc.symmetry.atomic_permutations + distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) + + supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() + supercell_structure = unitcell.generate_supercell(supercell_matrix) + atom_mapping = np.zeros(len(supercell.coords), dtype=int) + already_there = [False for x in range(len(supercell.coords))] + for iat in range(len(supercell.coords)): + found_atom = False + for jat in range(len(supercell.coords)): + if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and not already_there[jat]): + atom_mapping[iat] = jat + found_atom = True + already_there[jat] = True + break + elif(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and already_there[jat]): + raise RuntimeError('Already matched this atom!') + if(not found_atom): + print('Could not find ' + str(iat + 1) + ' atom in the structure!') + if(not np.all(already_there)): + raise RuntimeError('Did not match all atoms...') + tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) + aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) + for iat in range(sc_nat): + iat1 = atom_mapping[iat] + for jat in range(sc_nat): + jat1 = atom_mapping[jat] + for kat in range(sc_nat): + kat1 = atom_mapping[kat] + for i in range(3): + for j in range(3): + for k in range(3): + aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] + d3 = np.asfortranarray(aux_tensor) + if(apply_symmetries): + qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) + qe_sym.SetupFromSPGLIB() + qe_sym.ApplySymmetryToTensor3(d3) + d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV + tensor3.SetupFromTensor(d3) + np.save("d3_realspace_sym.npy", d3) + + print('Translated phonopy 3rd order force constants.') + return tensor3 + + +def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc != np.shape(red_vecs_SSCHA)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order = np.zeros(np.shape(red_vecs_SSCHA)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,3,3)) + for iuc in range(nuc): for iat in range(nat): - for ix in range(3): - if(vecs[iat][ix] < -1.0e-3): - vecs[iat][ix] += 1.0 - elif(vecs[iat][ix] > 0.999): - vecs[iat][ix] -= 1.0 - - vecs = np.round(vecs, 5) - rvec = vecs[0:nuc] - invcell = np.linalg.inv(phonon.primitive.cell) - ind_u = np.zeros_like(s2u) + for jat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**2 + +def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): + + if(not __PHONOPY): + raise RuntimeError('Phonopy and phono3py are needed for this routine!') + + SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) + red_vecs_SSCHA_1 = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) + red_vecs_SSCHA_2 = np.round(SSCHA_tensor.x_r_vector3.copy().astype(float), 4) + red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) + dims = np.diag(phonon.supercell_matrix) + nuc = np.prod(dims) + if(nuc**2 != np.shape(red_vecs_SSCHA_1)[1]): + print('Phonopy and SSCHA have different number of unit cells!') + print('Make sure you do not center() SSCHA tensor before attempting this conversion!') + raise RuntimeError('Non-conforming shapes of matrices!') + nat = len(phonon.primitive.positions) + s2u = phonon.supercell.s2u_map.copy() + primitive_cell_position = red_vecs_phonopy[s2u] + for iat in range(len(red_vecs_phonopy)): + red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] + for i in range(3): + if(red_vecs_phonopy[iat][i] >= dims[i]): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] + elif(red_vecs_phonopy[iat][i] < 0.0): + red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] + unit_cell_order_1 = np.zeros(np.shape(red_vecs_SSCHA_1)[1], dtype = int) + unit_cell_order_2 = np.zeros(np.shape(red_vecs_SSCHA_2)[1], dtype = int) + for iuc in range(np.shape(red_vecs_SSCHA_1)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_1[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_1[iuc] = iat + for iuc in range(np.shape(red_vecs_SSCHA_2)[1]): + for iat in range(nuc): + if(np.linalg.norm(red_vecs_SSCHA_2[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): + unit_cell_order_2[iuc] = iat + phonopy_tensor = np.zeros((nat,nuc*nat,nuc*nat,3,3,3)) + for iuc in range(nuc**2): for iat in range(nat): - found = False - lvec = vecs[iat] - vecs[s2u[iat]] - for ix in range(3): - if(lvec[ix] < -1.0e-3): - lvec[ix] += 1.0 - elif(lvec[ix] > 0.999): - lvec[ix] -= 1.0 - for iuc in range(nuc): - if(np.linalg.norm(lvec - rvec[iuc]) < 1.0e-4): - ind_u[iat] = iuc - found = True - break - if(not found): - print('Could not find the unit cell of atom: ', iat) - print(lvec) - sscha_fc2 = np.zeros((nuc, 3*nat_uc, 3*nat_uc)) - for iat in range(nat_uc): for jat in range(nat): - iuc = ind_u[jat] - sscha_fc2[iuc, 3*iat:3*(iat+1), 3*ind_s[jat]:3*(ind_s[jat] + 1)] = fc2[indices[iat]][jat] - rvec = np.dot(rvec, phonon.supercell.cell) - - return sscha_fc2, rvec - - # Generate CC.Structure from PhonopyAtoms - def get_sscha_structure_from_phonopy(phatoms): - - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - sscha_structure = Structure.Structure(nat = len(phatoms.positions)) - sscha_structure.coords = phatoms.positions - sscha_structure.N_atoms = len(phatoms.positions) - sscha_structure.atoms = phatoms.symbols - sscha_structure.unit_cell = phatoms.cell - sscha_structure.has_unit_cell = True - for iat in range(sscha_structure.N_atoms): - sscha_structure.masses[sscha_structure.atoms[iat]] = phatoms.masses[iat]/MASS_RY_TO_UMA - - return sscha_structure - - # Get Cellconstructor.Phonons from Phonopy object - def sscha_phonons_from_phonopy(phonon): - - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure - sscha_supercell = get_sscha_structure_from_phonopy(phonon.supercell) - - nat_uc = sscha_structure.N_atoms - nat_sc = sscha_supercell.N_atoms - - q_grid = symmetries.GetQGrid(sscha_structure.unit_cell, np.diag(phonon.supercell_matrix)) - gamma_index = np.argmin(np.sum(np.array(q_grid)**2, axis = 1)) - q_grid[gamma_index] = q_grid[0].copy() - q_grid[0] = np.zeros(3, dtype = np.double) - dyn = Phonons.Phonons(sscha_structure, len(q_grid)) - dyn.q_tot = q_grid - - if(len(phonon.force_constants) == nat_sc): - fc2 = phonon.force_constants.copy()/RY_TO_EV*BOHR_TO_ANGSTROM**2 - elif(len(phonon.force_constants) == nat_uc): - fc2 = compact_fc_to_full_fc(phonon, phonon.force_constants) - fc2 *= BOHR_TO_ANGSTROM**2/RY_TO_EV - else: - raise RuntimeError('Number of force constants does not match expected phonopy formats! ') - - sscha_fc2 = np.zeros( (3*nat_sc, 3*nat_sc), dtype = np.double) - for iat in range(nat_sc): - for jat in range(nat_sc): - sscha_fc2[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = fc2[iat, jat] - - dynq = Phonons.GetDynQFromFCSupercell(sscha_fc2, np.array(dyn.q_tot), sscha_structure, sscha_supercell) - dyn.dynmats = dynq - dyn.AdjustQStar() - - return dyn - - - # Get ForceTensor.Tensor3 from Phono3py object - def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): - - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - unitcell = get_sscha_structure_from_phonopy(tc.primitive) - supercell = get_sscha_structure_from_phonopy(tc.supercell) - uc_nat = unitcell.N_atoms - sc_nat = supercell.N_atoms - if(uc_nat in tc.fc3.shape[0:3]): - print('Compact forceconstants.') - tc.generate_displacements() - supercells = tc.supercells_with_displacements - tc.fc3 = force_constants_3rd_order - fcart_dummy = [] - for isup in range(len(supercells)): - fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) - tc.forces = fcart_dummy - disps, _ = get_displacements_and_forces_fc3(tc.dataset) - first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) - s2p_map = tc.primitive.s2p_map - p2s_map = tc.primitive.p2s_map - p2p_map = tc.primitive.p2p_map - s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") - for i in first_disp_atoms: - assert i in p2s_map - target_atoms = [i for i in p2s_map if i not in first_disp_atoms] - rotations = tc.symmetry.symmetry_operations["rotations"] - permutations = tc.symmetry.atomic_permutations - distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) - - supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() - supercell_structure = unitcell.generate_supercell(supercell_matrix) - atom_mapping = np.zeros(len(supercell.coords), dtype=int) - already_there = [False for x in range(len(supercell.coords))] - for iat in range(len(supercell.coords)): - found_atom = False - for jat in range(len(supercell.coords)): - if(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and not already_there[jat]): - atom_mapping[iat] = jat - found_atom = True - already_there[jat] = True - break - elif(np.linalg.norm(supercell.coords[iat] - supercell_structure.coords[jat]) < 1.0e-5 and already_there[jat]): - raise RuntimeError('Already matched this atom!') - if(not found_atom): - print('Could not find ' + str(iat + 1) + ' atom in the structure!') - if(not np.all(already_there)): - raise RuntimeError('Did not match all atoms...') - tensor3 = CC.ForceTensor.Tensor3(unitcell, supercell_structure, supercell_matrix) - aux_tensor = np.zeros((3*sc_nat, 3*sc_nat, 3*sc_nat)) - for iat in range(sc_nat): - iat1 = atom_mapping[iat] - for jat in range(sc_nat): - jat1 = atom_mapping[jat] - for kat in range(sc_nat): - kat1 = atom_mapping[kat] - for i in range(3): - for j in range(3): - for k in range(3): - aux_tensor[iat1*3+i, jat1*3+j, kat1*3+k] = tc.fc3[iat,jat,kat,i,j,k] - d3 = np.asfortranarray(aux_tensor) - if(apply_symmetries): - qe_sym = CC.symmetries.QE_Symmetry(supercell_structure) - qe_sym.SetupFromSPGLIB() - qe_sym.ApplySymmetryToTensor3(d3) - d3 *= BOHR_TO_ANGSTROM**3/RY_TO_EV - tensor3.SetupFromTensor(d3) - np.save("d3_realspace_sym.npy", d3) - - print('Translated phonopy 3rd order force constants.') - return tensor3 - - - def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): - - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) - red_vecs_SSCHA = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) - red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) - dims = np.diag(phonon.supercell_matrix) - nuc = np.prod(dims) - if(nuc != np.shape(red_vecs_SSCHA)[1]): - print('Phonopy and SSCHA have different number of unit cells!') - print('Make sure you do not center() SSCHA tensor before attempting this conversion!') - raise RuntimeError('Non-conforming shapes of matrices!') - nat = len(phonon.primitive.positions) - s2u = phonon.supercell.s2u_map.copy() - primitive_cell_position = red_vecs_phonopy[s2u] - for iat in range(len(red_vecs_phonopy)): - red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] - for i in range(3): - if(red_vecs_phonopy[iat][i] >= dims[i]): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] - elif(red_vecs_phonopy[iat][i] < 0.0): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] - unit_cell_order = np.zeros(np.shape(red_vecs_SSCHA)[1], dtype = int) - for iuc in range(np.shape(red_vecs_SSCHA)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order[iuc] = iat - phonopy_tensor = np.zeros((nat,nuc*nat,3,3)) - for iuc in range(nuc): - for iat in range(nat): - for jat in range(nat): - phonopy_tensor[iat][jat*nuc + unit_cell_order[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)] - return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**2 - - def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): - - if(not __PHONOPY): - raise RuntimeError('Phonopy and phono3py are needed for this routine!') - - SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) - red_vecs_SSCHA_1 = np.round(SSCHA_tensor.x_r_vector2.copy().astype(float), 4) - red_vecs_SSCHA_2 = np.round(SSCHA_tensor.x_r_vector3.copy().astype(float), 4) - red_vecs_phonopy = np.round(np.dot(phonon.supercell.positions, np.linalg.inv(phonon.primitive.cell)), 4) - dims = np.diag(phonon.supercell_matrix) - nuc = np.prod(dims) - if(nuc**2 != np.shape(red_vecs_SSCHA_1)[1]): - print('Phonopy and SSCHA have different number of unit cells!') - print('Make sure you do not center() SSCHA tensor before attempting this conversion!') - raise RuntimeError('Non-conforming shapes of matrices!') - nat = len(phonon.primitive.positions) - s2u = phonon.supercell.s2u_map.copy() - primitive_cell_position = red_vecs_phonopy[s2u] - for iat in range(len(red_vecs_phonopy)): - red_vecs_phonopy[iat] = red_vecs_phonopy[iat] - primitive_cell_position[iat] - for i in range(3): - if(red_vecs_phonopy[iat][i] >= dims[i]): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] - dims[i] - elif(red_vecs_phonopy[iat][i] < 0.0): - red_vecs_phonopy[iat][i] = red_vecs_phonopy[iat][i] + dims[i] - unit_cell_order_1 = np.zeros(np.shape(red_vecs_SSCHA_1)[1], dtype = int) - unit_cell_order_2 = np.zeros(np.shape(red_vecs_SSCHA_2)[1], dtype = int) - for iuc in range(np.shape(red_vecs_SSCHA_1)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA_1[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order_1[iuc] = iat - for iuc in range(np.shape(red_vecs_SSCHA_2)[1]): - for iat in range(nuc): - if(np.linalg.norm(red_vecs_SSCHA_2[:,iuc] - red_vecs_phonopy[iat]) < 1.0e-4): - unit_cell_order_2[iuc] = iat - phonopy_tensor = np.zeros((nat,nuc*nat,nuc*nat,3,3,3)) - for iuc in range(nuc**2): - for iat in range(nat): - for jat in range(nat): - for kat in range(nat): - phonopy_tensor[iat][jat*nuc + unit_cell_order_1[iuc]][kat*nuc + unit_cell_order_2[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1), 3*kat:3*(kat+1)] - return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**3 + for kat in range(nat): + phonopy_tensor[iat][jat*nuc + unit_cell_order_1[iuc]][kat*nuc + unit_cell_order_2[iuc]] = SSCHA_force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1), 3*kat:3*(kat+1)] + return phonopy_tensor*RY_TO_EV/BOHR_TO_ANGSTROM**3 From d191880fbc94661c72e92dcaaf3f1772aee21926 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 26 May 2023 08:22:44 +0200 Subject: [PATCH 143/204] import seekpath --- cellconstructor/ThermalConductivity.py | 22 +++++++++++++++++----- 1 file changed, 17 insertions(+), 5 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 1d509b4e..1f20b0cc 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -29,7 +29,7 @@ __SEEKPATH=False try: - import phonopy + import seekpath __SEEKPATH=True except: __SEEKPATH=False @@ -1759,18 +1759,24 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, mode_mixing): ################################################################################################################################## - def get_heat_capacity(self, temperature): + def get_heat_capacity(self, temperature, shifted = False): """ Calculate phonon mode heat capacity at temperature. + shifted :: Boolean to tell us whether we shift frequencies by the real part of the self-energy! + """ cp_key = format(temperature, '.1f') + if(shifted): + freqs = self.freqs + self.freqs_shifts[cp_key] + else: + freqs = self.freqs.copy() cp = np.zeros_like(self.freqs) for ikpt in range(self.nkpt): for iband in range(self.nband): - cp[ikpt, iband] = heat_capacity(self.freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = self.cp_mode) + cp[ikpt, iband] = heat_capacity(freqs[ikpt, iband]*SSCHA_TO_THZ*1.0e12, temperature, HPLANCK, KB, cp_mode = self.cp_mode) self.cp[cp_key] = cp @@ -1794,7 +1800,10 @@ def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smea print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: print('Calculating phonon mode heat capacities for ' + format(temperature, '.1f') + ' K temperature!') - self.get_heat_capacity(temperature) + if(lf_method == 'SC'): + self.get_heat_capacity(temperature) + else: + self.get_heat_capacity(temperature) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) @@ -1836,7 +1845,10 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s if(cp_key in self.cp.keys()): print('Phonon mode heat capacities for this temperature have already been calculated. Continuing ...') else: - self.get_heat_capacity(temperature) + if(lf_method == 'SC'): + self.get_heat_capacity(temperature) + else: + self.get_heat_capacity(temperature) scatt_rates = np.divide(np.ones_like(self.lifetimes[lf_key], dtype=float), self.lifetimes[lf_key], out=np.zeros_like(self.lifetimes[lf_key]), where=self.lifetimes[lf_key]!=0.0)/(SSCHA_TO_THZ*1.0e12*2.0*np.pi) if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) From 74d0673e0047935783393983c2701612b438c820 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 5 Jun 2023 11:36:11 +0200 Subject: [PATCH 144/204] New sorting function in get_diag_dynamic_correction_along_path_multiprocessing for testing --- cellconstructor/Spectral.py | 13 ++++++++++++- 1 file changed, 12 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 77f4ac19..ced27f94 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -2237,7 +2237,17 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, """ - + def output_file_sort_function(filename_sp, smear_cm, nsm): + for ism in range(nsm): + name = "{:6.2f}".format(smear_cm[ism]).strip() + filename_data = filename_sp+'_'+name+'.dat' + f = open(filename_data, 'rw') + data = np.loadtxt(f) + X = data[:,0] + Y = data[:,1] + data_out = [data[i] for i in np.lexsort((Y,X))] # <= Here is the sorting part + np.savetxt(f,data_out) + pass print(" ") print(" ===========================================" ) @@ -2409,6 +2419,7 @@ def get_diag_dynamic_correction_along_path_multiprocessing(dyn, tensor3, plwork.starmap(multiprocessing_work_diag_dynamic_correction_along_path,parameters) plwork.close() #remember to close all your pools or they keep using memory/space. plwork.join() + output_file_sort_function(filename_sp, smear_cm, nsm) def multiprocessing_work_diag_dynamic_correction_along_path(iq,q,tensor2,tensor3,k_grid, smear_id, smear_id_cm, smear, smear_cm, energies, From fbb14ef5fe1a81985d617dca3e96143fbab3f429 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 5 Jun 2023 12:53:46 +0200 Subject: [PATCH 145/204] Fix sorting data --- cellconstructor/Spectral.py | 25 ++++++++++++++++++++----- 1 file changed, 20 insertions(+), 5 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ced27f94..2a3d9b78 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -2241,12 +2241,27 @@ def output_file_sort_function(filename_sp, smear_cm, nsm): for ism in range(nsm): name = "{:6.2f}".format(smear_cm[ism]).strip() filename_data = filename_sp+'_'+name+'.dat' - f = open(filename_data, 'rw') + f = open(filename_data, 'r') + head1 = f.readline() + head2 = f.readline() + head3 = f.readline() data = np.loadtxt(f) - X = data[:,0] - Y = data[:,1] - data_out = [data[i] for i in np.lexsort((Y,X))] # <= Here is the sorting part - np.savetxt(f,data_out) + f.close() + head = head1+head2+head3 + # X = data[:,0] + # Y = data[:,1] + # Z = data[:,2] + # x = [X[i] for i in np.lexsort((Y,X))] + # y = [Y[i] for i in np.lexsort((Y,X))] + # z = [Z[i] for i in np.lexsort((Y,X))] + # f = open('plot_energies_'+filename_data, 'w') + # np.savetxt(f,np.c_[x,y,z]) + # f.close() + data = data[data[:,2].argsort()] # First sort doesn't need to be stable. + data = data[data[:,1].argsort(kind='mergesort')] + data = data[data[:,0].argsort(kind='mergesort')] + f = open("Sorted_"+filename_data, 'w') + np.savetxt(f,data, header=head) pass print(" ") From 47c9d5ab73f2dfe6468078af345a28590d7d0adf Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 5 Jun 2023 13:05:15 +0200 Subject: [PATCH 146/204] Fix header --- cellconstructor/Spectral.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 2a3d9b78..28068be0 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -2247,7 +2247,7 @@ def output_file_sort_function(filename_sp, smear_cm, nsm): head3 = f.readline() data = np.loadtxt(f) f.close() - head = head1+head2+head3 + head = head1[1:]+head2[1:]+head3[1:] # X = data[:,0] # Y = data[:,1] # Z = data[:,2] @@ -2261,7 +2261,7 @@ def output_file_sort_function(filename_sp, smear_cm, nsm): data = data[data[:,1].argsort(kind='mergesort')] data = data[data[:,0].argsort(kind='mergesort')] f = open("Sorted_"+filename_data, 'w') - np.savetxt(f,data, header=head) + np.savetxt(f,data, header=head[:-1]) pass print(" ") From f6810158d600e723a7709d22020523487e773656 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 6 Jun 2023 08:25:48 +0200 Subject: [PATCH 147/204] Added sorting function also in get_full_dynamic_correction_along_path_multiprocessing() --- cellconstructor/Spectral.py | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 28068be0..5aaefd33 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1119,6 +1119,33 @@ def get_full_dynamic_correction_along_path_multiprocessing(dyn, If 'None' then the number returned by os.cpu_count() is used. (default: None) """ + def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): + for ism in range(nsm): + name = "{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + # + filename_data = filename_sp+'_'+name+'.dat' + f = open(filename_data, 'r') + head1 = f.readline() + head2 = f.readline() + head3 = f.readline() + data = np.loadtxt(f) + f.close() + head = head1[1:]+head2[1:]+head3[1:] + # X = data[:,0] + # Y = data[:,1] + # Z = data[:,2] + # x = [X[i] for i in np.lexsort((Y,X))] + # y = [Y[i] for i in np.lexsort((Y,X))] + # z = [Z[i] for i in np.lexsort((Y,X))] + # f = open('plot_energies_'+filename_data, 'w') + # np.savetxt(f,np.c_[x,y,z]) + # f.close() + data = data[data[:,2].argsort()] # First sort doesn't need to be stable. + data = data[data[:,1].argsort(kind='mergesort')] + data = data[data[:,0].argsort(kind='mergesort')] + f = open("Sorted_"+filename_data, 'w') + np.savetxt(f,data, header=head[:-1]) + pass print(" ") print(" ===========================================" ) @@ -1249,6 +1276,8 @@ def get_full_dynamic_correction_along_path_multiprocessing(dyn, print(" ") print(" Results printed in "+filename_sp+'_[id_smear]_[smear].dat') print(" ") + output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3,k_grid,smear_id, smear, energies, energies_cm, T,static_limit, notransl , diag_approx,nsm,smear_id_cm,smear_cm,filename_sp , From 305393be9b3ec8fd1838928d9279c5ed849b2160 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Tue, 6 Jun 2023 12:18:57 +0200 Subject: [PATCH 148/204] New version --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 62176aa3..70fae3c6 100644 --- a/setup.py +++ b/setup.py @@ -61,7 +61,7 @@ setup( name = "CellConstructor", - version = "1.2.2", + version = "1.3", description = "Python utilities that is interfaced with ASE for atomic crystal analysis", author = "Lorenzo Monacelli", url = "https://github.com/mesonepigreco/CellConstructor", From 8842c0bd1b7f327f6fd272b28f98e37a3e9d5853 Mon Sep 17 00:00:00 2001 From: rafbianco Date: Sat, 10 Jun 2023 16:02:47 +0200 Subject: [PATCH 149/204] Changes in initialization Tensor3 and some spectral routines --- cellconstructor/ForceTensor.py | 8 +- cellconstructor/Spectral.py | 500 +++++++++++++++++++++++++++++++-- 2 files changed, 488 insertions(+), 20 deletions(-) diff --git a/cellconstructor/ForceTensor.py b/cellconstructor/ForceTensor.py index 260ab596..97f9aea9 100644 --- a/cellconstructor/ForceTensor.py +++ b/cellconstructor/ForceTensor.py @@ -1127,9 +1127,15 @@ class Tensor3(): This class defines the 3rank tensors, like 3rd force constants. """ - def __init__(self, unitcell_structure, supercell_structure, supercell_size): + def __init__(self, unitcell_structure=None, supercell_structure=None, supercell_size=None,dyn=None): #GenericTensor.__init__(self, *args, **kwargs) + if dyn != None: + unitcell_structure=dyn.structure + supercell_size=dyn.GetSupercell() + supercell_structure=dyn.structure.generate_supercell(supercell_size) + + n_sup = np.prod(supercell_size) nat = unitcell_structure.N_atoms diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 99493a88..8a4dada4 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -603,8 +603,8 @@ def get_full_dynamic_correction_along_path(dyn, tensor3, k_grid, e1, de, e0, - sm1, sm0, - sm1_id, sm0_id, + sm1=1.0, sm0=1.0, + sm1_id=None, sm0_id=None, nsm=1, T=0, q_path=[0.0,0.0,0.0], @@ -681,7 +681,7 @@ def get_full_dynamic_correction_along_path(dyn, corresponding function) (default : False) filename_sp : string - filename_sp_[id_smear]_[smear].dat + filename_sp_[smear].dat is the file where the result is written. Format: length of the path (in 2pi/Alat), energy (cm-1),spectral function (1/cm-1) @@ -708,6 +708,13 @@ def get_full_dynamic_correction_along_path(dyn, print(" ") print(" - The static limit is considered - ") print(" ") + else: + print(" ") + print(" Smearing values: ") + print(" ") + for sm in np.linspace(sm0,sm1,nsm): + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") if diag_approx : print(" ") print(" - The off-diagonal terms of the self-energy are discarded - ") @@ -756,7 +763,12 @@ def get_full_dynamic_correction_along_path(dyn, # energy in input is in cm-1 # smearing in input is in cm-1 # converto to Ry - + if sm1_id != None and sm0_id != None: + for sm in np.linspace(sm0_id,sm1_id,nsm): + print(" sm_id= {:>6.2f} cm-1".format(sm)) + else: + sm1_id=de*2.0 + sm0_id=de*2.0 # list of energies energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM ne=energies.shape[0] @@ -785,33 +797,57 @@ def get_full_dynamic_correction_along_path(dyn, # ================================================================================== - + # # print the result - for ism in range(nsm): - # - name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + # + if static_limit : # - filename_new=filename_sp+'_'+name+'.dat' + filename_new=filename_sp+'_static.dat' if iq == 0: with open(filename_new,'w') as f: f.write(" # ------------------------------------------------------------- \n") f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") f.write(" # ------------------------------------------------------------- \n") for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,0])) f.write("\n") else: with open(filename_new,'a') as f: for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) - f.write("\n") - - - - print(" ") - print(" Results printed in "+filename_sp+'_[id_smear]_[smear].dat') - print(" ") + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,0])) + f.write("\n") + # + else: + # + for ism in range(nsm): + # + #name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + name="{:6.1f}".format(smear_cm[ism]).strip() + # + filename_new=filename_sp+'_'+name+'.dat' + if iq == 0: + with open(filename_new,'w') as f: + f.write(" # ------------------------------------------------------------- \n") + f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") + f.write(" # ------------------------------------------------------------- \n") + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + + if static_limit : + print(" ") + print(" Results printed in "+filename_sp+'_static.dat') + print(" ") + else: + print(" ") + print(" Results printed in "+filename_sp+'_[smear].dat') + print(" ") @@ -952,7 +988,7 @@ def compute_k(k): # divide by the N_k factor d_bubble_mod /= len(k_points) # (ne,nsmear,n_mod) # - np.savetxt("db_new",d_bubble_mod[:,-1,-1]) + # np.savetxt("db_new",d_bubble_mod[:,-1,-1]) # spectralf=thirdorder.third_order_bubble.compute_spectralf_diag(smear_id,energies,w_q, d_bubble_mod, @@ -1731,8 +1767,11 @@ def compute_k(k): nsm=smear.shape[0] n_mod=3*structure.N_atoms + # Fortran duty ==== + selfnrg = np.zeros ( (n_mod,nsm ), dtype= np.complex128, order="F") + selfnrg = thirdorder.third_order_bubble.compute_perturb_selfnrg(smear,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), @@ -1982,3 +2021,426 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") + + + + # ===== ONE-SHOT & PERTURBATIVE CORRECTION TO SSCHA FREQUENCY (SHIFT and LINEWIDTH) ===================== + + +def get_os_perturb_dynamic_selfnrg(tensor2, tensor3, + k_grid, q, + smear, + T, + verbose= False): + + structure = tensor2.unitcell_structure + + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + + + # Get the phi2 in q + phi2_q = tensor2.Interpolate(q, asr = False) + + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # + d2_q = phi2_q * mm_inv_mat + + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + + if is_q_gamma: + w2_q[0:3]=0.0 + if not (w2_q >= 0.0).all(): + print('q= ',q, ' (2pi/A)') + print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_q=np.sqrt(w2_q) + + def compute_k(k): + # phi3 in q, k, -q - k + t1 = time.time() + phi3=tensor3.Interpolate(k,-q-k, asr = False) + t2 = time.time() + # phi2 in k + phi2_k = tensor2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) + + t3 = time.time() + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + + # d3 in mode components + # d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + + t4 = time.time() + + + nsm=smear.shape[0] + n_mod=3*structure.N_atoms + + # Fortran duty ==== + + selfnrg = np.zeros ( (n_mod,nsm ), dtype= np.complex128, order="F") + + selfnrg = thirdorder.third_order_bubble.compute_perturb_selfnrg(smear,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,nsm,n_mod) + + t5 = time.time() + + if verbose: + print("Time to interpolate the third order: {} s".format(t2 - t1)) + print("Time to interpolate the second order: {} s".format(t3 - t2)) + print("Time to transform the tensors: {} s".format(t4 - t3)) + print("Time to compute the bubble: {} s".format(t5 - t4)) + + return selfnrg + + CC.Settings.SetupParallel() + + selfnrg =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + + # divide by the N_k factor + selfnrg /= len(k_points) # (n_mod,nsigma) + + w_q_ext=w_q[...,None] + w2_q_ext=w2_q[...,None] + + z_os=np.sqrt(selfnrg + w2_q_ext) # (A20) PHYSICAL REVIEW B 97, 214101 (2018) + shift_os=z_os.real-w_q_ext + hwhm_os=-z_os.imag + + z_pert=np.divide(selfnrg, 2*w_q_ext, out=np.zeros_like(selfnrg), where=w_q_ext!=0) # -w_q_ext + shift_pert=z_pert.real + hwhm_pert=-z_pert.imag + + return w_q, shift_pert, hwhm_pert, shift_os, hwhm_os + + + +def get_os_perturb_dynamic_correction_along_path(dyn, tensor3, + k_grid, + sm1, sm0, + nsm=1, + q_path=[0.0,0.0,0.0], + q_path_file=None, + print_path = True, + T=0, + filename_shift_lw = 'v2_freq_shift_hwhm', + filename_freq_dyn = 'freq_dynamic', + d3_scale_factor=None, + tensor2= None): + + + """ + The frequency shift (with respect to the SSCHA frequency) and linewidth are computed with + the one-shot and the perturbative formula with respect to the SSCHA frequency. + + Parameters + ---------- + + dyn : Phonons() + The harmonic / SSCHA dynamical matrix + tensor3 : Tensor3() + The third order force constant matrix + k_grid : list(len = 3) + The integration grid on the Brillouin zone + sm0, sm1 : float + Minimum and maximum value of the smearing (cm-1) to compute the self-energy + + Optional + -------- + + nsm : integer + Number of smearings to consider + (default = 1) + T : float + The temperature + (default: 0 K) + q_path : list of triplets + Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, + where the caculation is performed + (defualt: [0.0,0.0,0.0]) + q_path_file : string + Name of the file where the q_path can be read. + Format: column of triples, q points in 2pi/Angstrom + If the name of the file is present, it has the + priority over the q_path value + (default: None) + print_path : logical + If True (and the path is composed of more then one q-point), + a file 'path_len.dat' is printed. + Format: column of 4 values, coordinates of + the q-point and path length (in 2pi/Angstrom) . + (default: True) + filename_shift_lw : string + filename_shift_lw_[id_smear]_[smear].dat + is the file where + len (2pi/Angstrom), SSCHA freq (cm-1), shift (cm-1) , HWHM (cm-1) + are printed. + (default: "v2_freq_shit_hwhm") + filename_freq_dyn : string + filename_freq_dyn_[id_smear]_[smear].dat + is the file where + len (2pi/Angstrom), freq (cm-1) (sorted in ascending order), HWHM (cm-1) + are printed. + (default: "freq_dynamic") + d3_scale_factor : float + If present, the 3rd order FC is multiplied by this factor + (e.g. it can be used to make tests about the perturbative limit) + (default: None) + tensor2 : ndarray( size = (3*nat, 3*nat), dtype = np.float) + If present, this 2nd order FC overwrites the one + obtained from dyn. + (default: None) + + """ + + + + print(" ") + print(" ===========================================" ) + print(" Bubble perturbative dynamic correction " ) + print(" ===========================================" ) + print(" ") + print(" T= {:>5.1f} K".format(T)) + print(" k grid= {} x {} x {} ".format(*tuple(k_grid))) + print(" ") + print(" Smearing values: ") + print(" ") + for sm in np.linspace(sm0,sm1,nsm): + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") + print(" ===========================================" ) + print(" " ) + + if ( tensor2 == None ): + + # Prepare the tensor2 + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + + # Scale the FC3 =========================================================================== + if d3_scale_factor != None : + print(" ") + print("d3 scaling : d3 -> d3 x {:>7.3f}".format(d3_scale_factor)) + print(" ") + tensor3.tensor=tensor3.tensor*d3_scale_factor + # ================================== q-PATH =============================================== + if q_path_file == None: + q_path=np.array(q_path) + else: + print(" ") + print(" q_path read from "+q_path_file) + print(" ") + q_path=np.loadtxt(q_path_file) + if len(q_path.shape) == 1 : q_path=np.expand_dims(q_path,axis=0) + # Get the length of the q path + x_length = np.zeros(len(q_path)) + q_tot = np.sqrt(np.sum(np.diff(np.array(q_path), axis = 0)**2, axis = 1)) + x_length[1:] = q_tot + x_length=np.cumsum(x_length) + x_length_exp=np.expand_dims(x_length,axis=0) + # print the path q-points and length + if print_path and (q_path.shape[0] > 1) : + fmt_txt=['%11.7f\t','%11.7f\t','%11.7f\t\t','%10.6f\t'] + result=np.hstack((q_path,x_length_exp.T)) + np.savetxt('path_len.dat',result,fmt=fmt_txt) + print(" ") + print(" Path printed in path_len.dat ") + print(" ") + # ======================= Smearing ========================================== + # smearing in input is in cm-1 + # converto to Ry + # list of smearing + # + if nsm == 1 : + sm1=sm0 + smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM + # ======================== Calculation ========================================== + n_mod=3*dyn.structure.N_atoms + shift_pert = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear + hwhm_pert = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear + shift_os = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear + hwhm_os = np.zeros( ( n_mod, nsm), dtype = np.float64 ) # q-point,mode,smear + wq = np.zeros( ( n_mod), dtype = np.float64 ) # q-point,mode + # + smear_cm = smear * CC.Units.RY_TO_CM + + for iq, q in enumerate(q_path): + wq[:],shift_pert[:,:], hwhm_pert[:,:],shift_os[:,:], hwhm_os[:,:] = get_os_perturb_dynamic_selfnrg(tensor2, + tensor3, + k_grid, + np.array(q), + smear, T, + verbose=False ) + + # print results + wq*=CC.Units.RY_TO_CM + shift_os*=CC.Units.RY_TO_CM + hwhm_os*=CC.Units.RY_TO_CM + shift_pert*=CC.Units.RY_TO_CM + hwhm_pert*=CC.Units.RY_TO_CM + # + #==================== SORTING =============================== + wq_os_shifted=wq[...,None]+shift_os + sortidx_os=np.argsort(wq_os_shifted,axis=0) + wq_os_shifted_sorted=np.take_along_axis(wq_os_shifted, sortidx_os, 0) + hwhm_os_sorted=np.take_along_axis(hwhm_os, sortidx_os, 0) + + wq_pert_shifted=wq[...,None]+shift_pert + sortidx_pert=np.argsort(wq_pert_shifted,axis=0) + wq_pert_shifted_sorted=np.take_along_axis(wq_pert_shifted, sortidx_pert, 0) + hwhm_pert_sorted=np.take_along_axis(hwhm_pert, sortidx_pert, 0) + #=============== Print Results =============================== + # one shot + # + for ism in range(nsm): + # + name="{:6.2f}".format(smear_cm[ism]).strip() + # + # v2 freq, corresponding shift & hwhm + # + filename_new=filename_shift_lw+'_'+name+'.os.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# --------------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), sscha freq (cm-1), freq shift (cm-1), hwhm (cm-1) \n") + f.write("# --------------------------------------------------------------------- \n") + out=np.concatenate((wq[:],shift_os[:,ism], + hwhm_os[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq[:],shift_os[:,ism], + hwhm_os[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + # + name="{:6.1f}".format(smear_cm[ism]).strip() + # + # shifted freq sorted, corresponding hwhm + # + filename_new=filename_freq_dyn+'_'+name+'.os.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), sscha+shift freq (sorted) (cm-1), hwhm (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") + out=np.concatenate((wq_os_shifted_sorted[:,ism], + hwhm_os_sorted[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq_os_shifted_sorted[:,ism], + hwhm_os_sorted[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + # + # perturb + # + for ism in range(nsm): + # + name="{:6.2f}".format(smear_cm[ism]).strip() + # + # v2 freq, corresponding shift & hwhm + # + filename_new=filename_shift_lw+'_'+name+'.pert.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(3*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# --------------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), sscha freq (cm-1), freq shift (cm-1), hwhm (cm-1) \n") + f.write("# --------------------------------------------------------------------- \n") + out=np.concatenate((wq[:],shift_pert[:,ism], + hwhm_pert[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq[:],shift_pert[:,ism], + hwhm_pert[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + # + name="{:6.1f}".format(smear_cm[ism]).strip() + # + # shifted freq sorted, corresponding hwhm + # + filename_new=filename_freq_dyn+'_'+name+'.pert.dat' + fmt="{:>10.6f}\t"+"\t{:>11.7f}"*(2*n_mod)+"\n" + if iq == 0: + with open(filename_new,'w') as f: + f.write("# ----------------------------------------------------------------- \n") + f.write("# len (2pi/Angstrom), sscha+shift freq (sorted) (cm-1), hwhm (cm-1) \n") + f.write("# ----------------------------------------------------------------- \n") + out=np.concatenate((wq_pert_shifted_sorted[:,ism], + hwhm_pert_sorted[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + else: + with open(filename_new,'a') as f: + out=np.concatenate((wq_pert_shifted_sorted[:,ism], + hwhm_pert_sorted[:,ism])) + f.write(fmt.format(x_length[iq],*out)) + + + + + print(" ") + print(" Results printed in "+filename_shift_lw+'_'+'[smear].os/pert.dat') + print(" ") + print(" ") + print(" Results printed in "+filename_freq_dyn+'_'+'[smear].os/pert.dat') + print(" ") + + + + + + + + From b43a8785cf5eda3463f2018071e8dc623479bce6 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 5 Jul 2023 11:55:54 +0200 Subject: [PATCH 150/204] Added the possibility to return also the phonons in q space from DiagonalizeSupercell --- cellconstructor/Phonons.py | 44 +- setup.py | 2 +- tests/TestStrainConfiguration/strained_dyn | 1432 ++++++++--------- .../test_diagonalize_supercell_q.py | 49 + 4 files changed, 803 insertions(+), 724 deletions(-) create mode 100644 tests/TestSupercellDiagonalizeQ/test_diagonalize_supercell_q.py diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 95555c47..46606b49 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -3489,12 +3489,14 @@ def ForceSymmetries(self, symmetries, irt = None, apply_sum_rule = True): if apply_sum_rule: self.ApplySumRule() - def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): + def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmodes = False): r""" DYAGONALIZE THE DYNAMICAL MATRIX IN THE SUPERCELL ================================================= - This method dyagonalizes the dynamical matrix using the supercell approach. + This method dyagonalizes the dynamical matrix in q space + and returns the frequencies and the polarization vectors in the supercell, + without having to generate the force constant in real space. In this way we simply generate the polarization vector in the supercell using those in the unit cell. @@ -3511,16 +3513,22 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): Parameters ---------- - lo_to_split : string or ndarray + - lo_to_split : string or ndarray Could be a string with random, or a ndarray indicating the direction on which the LO-TO splitting is computed. If None it is neglected. If LO-TO is specified but no effective charges are present, then a warning is print and it is ignored. + - return_qmodes : bool + If true, frequencies and polarizations in q space are returned. Results ------- - w_mu : ndarray( size = (n_modes), dtype = np.double) + - w_mu : ndarray( size = (n_modes), dtype = np.double) Frequencies in the supercell - e_mu : ndarray( size = (3*Nat_sc, n_modes), dtype = np.double, order = "F") + - e_mu : ndarray( size = (3*Nat_sc, n_modes), dtype = np.double, order = "F") Polarization vectors in the supercell + - w_q : ndarray( size = (3*Nat, nq), dtype = np.double, order = "F") + Frequencies in the q space (only if return_qmodes is True) + - e_q : ndarray( size = (3*Nat, 3*Nat, nq), dtype = np.complex128, order = "F") + Polarization vectors in the q space (only if return_qmodes is True) """ supercell_size = len(self.q_tot) @@ -3532,6 +3540,11 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): w_array = np.zeros( nmodes, dtype = np.double) e_pols_sc = np.zeros( (nmodes, nmodes), dtype = np.double, order = "F") + nq = len(self.q_tot) + w_q = np.zeros((3*nat, nq), dtype = np.double, order = "F") + pols_q = np.zeros((3*nat, 3*nat, nq), dtype = np.complex128, order = "F") + + # Get the structure in the supercell super_structure = self.structure.generate_supercell(self.GetSupercell()) @@ -3562,6 +3575,13 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): break if skip_this_q: + # Check if we must return anyway the polarization in q space + if return_qmodes: + # TODO: We could replace this by exploiting the symmetries + wq, eq = self.DyagDinQ(iq) + + w_q[:, iq] = wq + pols_q[:, :, iq] = eq continue @@ -3601,6 +3621,10 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): # Diagonalize the matrix in the given q point wq, eq = self.DyagDinQ(iq) + # Store the frequencies and the polarization vectors + w_q[:, iq] = wq + pols_q[:, :, iq] = eq + # Iterate over the frequencies of the given q point nm_q = i_mu for i_qnu, w_qnu in enumerate(wq): @@ -3740,6 +3764,8 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None): # Get the check for the polarization vector normalization assert np.max(np.abs(np.einsum("ab, ab->b", e_pols_sc, e_pols_sc) - 1)) < __EPSILON__ + if return_qmodes: + return w_array, e_pols_sc, w_q, pols_q return w_array, e_pols_sc @@ -4426,7 +4452,7 @@ def get_dyn_from_ase_phonons(ase_ph, adjust_qstar = True): def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0.05, supercell = (1,1,1), progress = -1, progress_bar = False, - use_symmetries = True): + use_symmetries = True, debug=False): """ COMPUTE THE FORCE CONSTANT MATRIX ================================= @@ -4459,7 +4485,7 @@ def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0. if not __SPGLIB__: raise ImportError("SPGLIB is not installed. Cannot use symmetries. Rerun this subroutine with use_symmetries = False") return compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon, - supercell, progress, progress_bar) + supercell, progress, progress_bar, debug=debug) super_structure = structure.generate_supercell(supercell) final_dyn = Phonons(super_structure) @@ -4665,6 +4691,10 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= generators, list_of_calculations, displacements = symmetries.get_force_constants_generators(symm, irts, super_structure) print("Number of symmetry inequivalent displacements:", len(list_of_calculations)) + if debug: + print("Saving the generators and displacements") + np.save("generators.npy", generators) + np.save("displacements.npy", displacements) assert len(displacements) == nat3, "The number of displacements is not correct. Something went wrong." diff --git a/setup.py b/setup.py index 27e491b8..e564478f 100644 --- a/setup.py +++ b/setup.py @@ -72,7 +72,7 @@ setup( name = "CellConstructor", - version = "1.3", + version = "1.3.2", description = "Python utilities that is interfaced with ASE for atomic crystal analysis", author = "Lorenzo Monacelli", url = "https://github.com/mesonepigreco/CellConstructor", diff --git a/tests/TestStrainConfiguration/strained_dyn b/tests/TestStrainConfiguration/strained_dyn index 7236f701..12643f9c 100644 --- a/tests/TestStrainConfiguration/strained_dyn +++ b/tests/TestStrainConfiguration/strained_dyn @@ -8,682 +8,682 @@ Basis vectors 1 'O ' 14582.1964298742277606 2 'H ' 918.8360549359653078 1 1 0.5839302648000000 0.3319937777999998 0.1132488480000000 - 2 2 0.5839302648000000 0.3320150535600000 0.3843247011600000 + 2 2 0.5839302648000000 0.3320150535599999 0.3843247011600000 3 2 0.5839302648000000 0.0732959209200000 0.0332384636400000 - 4 1 1.1678605296000000 0.6712271367599999 1.7829483982799998 - 5 2 1.3852049017199992 0.5385565359600000 1.8752979972000001 - 6 2 0.9505161586799996 0.5385565359600000 1.8752979972000001 - 7 1 1.1678605296000000 0.6823894577999998 1.0673640780000000 - 8 2 1.1678605296000000 0.6823681820400000 1.3384399323599998 - 9 2 1.1678605296000000 0.9410873158799999 0.9873536936399999 + 4 1 1.1678605296000000 0.6712271367599996 1.7829483982799998 + 5 2 1.3852049017199992 0.5385565359599997 1.8752979972000001 + 6 2 0.9505161586799996 0.5385565359599997 1.8752979972000001 + 7 1 1.1678605296000000 0.6823894577999996 1.0673640780000000 + 8 2 1.1678605296000000 0.6823681820399999 1.3384399323599998 + 9 2 1.1678605296000000 0.9410873158799996 0.9873536936399999 10 1 0.5839302648000000 0.3431560988400000 0.8288331670799999 - 11 2 0.3665858938799999 0.4758266996400000 0.9211827659999999 - 12 2 0.8012746369199997 0.4758266996400000 0.9211827659999999 + 11 2 0.3665858938799999 0.4758266996399999 0.9211827659999999 + 12 2 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-0.0299583471230203 0.0000000000000000 -0.0025306649736143 0.0000000000000000 0.0001964280885632 0.0000000000000000 - 0.0025306649736144 0.0000000000000000 0.0189330240079743 0.0000000000000000 0.0130002466230887 0.0000000000000000 - -0.0001964280885629 0.0000000000000000 0.0130002466230889 0.0000000000000000 0.0113735279572449 0.0000000000000000 + -0.0299583471230183 0.0000000000000000 -0.0025306649736197 0.0000000000000000 0.0001964280885593 0.0000000000000000 + 0.0025306649736190 0.0000000000000000 0.0189330240079755 0.0000000000000000 0.0130002466230899 0.0000000000000000 + -0.0001964280885598 0.0000000000000000 0.0130002466230897 0.0000000000000000 0.0113735279572460 0.0000000000000000 12 12 - 0.2174594979186426 0.0000000000000000 0.0954682304260319 0.0000000000000000 0.0600636707989632 0.0000000000000000 - 0.0954682304260319 0.0000000000000000 0.1104252604741460 0.0000000000000000 0.0503426131734426 0.0000000000000000 - 0.0600636707989632 0.0000000000000000 0.0503426131734426 0.0000000000000000 0.0677190190410547 0.0000000000000000 + 0.2174594979186514 0.0000000000000000 0.0954682304260336 0.0000000000000000 0.0600636707989635 0.0000000000000000 + 0.0954682304260336 0.0000000000000000 0.1104252604741508 0.0000000000000000 0.0503426131734461 0.0000000000000000 + 0.0600636707989635 0.0000000000000000 0.0503426131734461 0.0000000000000000 0.0677190190410570 0.0000000000000000 Diagonalizing the dynamical matrix q = ( 0.000000000000 0.000000000000 0.000000000000 ) *************************************************************************** - freq ( 1) = -0.00000048 [THz] = -0.00001607 [cm-1] -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) -( 0.288675 0.000000 0.000002 0.000000 -0.000002 0.000000 ) - freq ( 2) = -0.00000025 [THz] = -0.00000850 [cm-1] -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262444 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262445 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262444 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262444 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262444 0.000000 0.120234 0.000000 ) -( 0.000003 0.000000 -0.262444 0.000000 0.120234 0.000000 ) - freq ( 3) = 0.00000041 [THz] = 0.00001360 [cm-1] -( -0.000000 0.000000 -0.120233 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120233 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120233 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120233 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120233 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) -( -0.000000 0.000000 -0.120234 0.000000 -0.262445 0.000000 ) + freq ( 1) = -0.00000075 [THz] = -0.00002518 [cm-1] +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) +( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) + freq ( 2) = -0.00000033 [THz] = -0.00001105 [cm-1] +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113505 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) +( 0.000000 0.000000 0.113504 0.000000 -0.265424 0.000000 ) + freq ( 3) = 0.00000032 [THz] = 0.00001064 [cm-1] +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) +( 0.288675 0.000000 0.000001 0.000000 0.000000 0.000000 ) freq ( 4) = 1.74178330 [THz] = 58.09962873 [cm-1] -( 0.000000 0.000000 0.300463 0.000000 -0.002787 0.000000 ) -( 0.000000 0.000000 0.166848 0.000000 0.011440 0.000000 ) -( 0.000000 0.000000 0.312940 0.000000 -0.065663 0.000000 ) -( 0.000000 0.000000 0.298008 0.000000 0.002144 0.000000 ) -( 0.003070 0.000000 0.307078 0.000000 0.032220 0.000000 ) -( -0.003070 0.000000 0.307078 0.000000 0.032220 0.000000 ) -( -0.000000 0.000000 -0.300463 0.000000 -0.002787 0.000000 ) -( -0.000000 0.000000 -0.166848 0.000000 0.011440 0.000000 ) -( -0.000000 0.000000 -0.312940 0.000000 -0.065663 0.000000 ) -( -0.000000 0.000000 -0.298008 0.000000 0.002144 0.000000 ) -( -0.003070 0.000000 -0.307078 0.000000 0.032220 0.000000 ) -( 0.003070 0.000000 -0.307078 0.000000 0.032220 0.000000 ) +( 0.000000 0.000000 -0.300463 0.000000 0.002787 0.000000 ) +( 0.000000 0.000000 -0.166848 0.000000 -0.011440 0.000000 ) +( 0.000000 0.000000 -0.312940 0.000000 0.065663 0.000000 ) +( 0.000000 0.000000 -0.298008 0.000000 -0.002144 0.000000 ) +( -0.003070 0.000000 -0.307078 0.000000 -0.032220 0.000000 ) +( 0.003070 0.000000 -0.307078 0.000000 -0.032220 0.000000 ) +( -0.000000 0.000000 0.300463 0.000000 0.002787 0.000000 ) +( -0.000000 0.000000 0.166848 0.000000 -0.011440 0.000000 ) +( -0.000000 0.000000 0.312940 0.000000 0.065663 0.000000 ) +( -0.000000 0.000000 0.298008 0.000000 -0.002144 0.000000 ) +( 0.003070 0.000000 0.307078 0.000000 -0.032220 0.000000 ) +( -0.003070 0.000000 0.307078 0.000000 -0.032220 0.000000 ) freq ( 5) = 1.75809446 [THz] = 58.64371051 [cm-1] -( -0.305440 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.126386 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.338635 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.305440 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.126386 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.338635 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.290653 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.301191 0.000000 0.017342 0.000000 0.069092 0.000000 ) ( -0.301191 0.000000 -0.017342 0.000000 -0.069092 0.000000 ) -( 0.305440 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.126386 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.338635 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.290653 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.305440 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.126386 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.338635 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) ( 0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) freq ( 6) = 4.65916041 [THz] = 155.41284058 [cm-1] -( -0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) -( -0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) -( -0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) -( 0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) -( -0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) -( 0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) -( -0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) -( -0.000000 0.000000 -0.043691 0.000000 -0.347361 0.000000 ) -( -0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) -( -0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) -( -0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) -( 0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) +( -0.000000 0.000000 -0.025422 0.000000 -0.354333 0.000000 ) +( -0.000000 0.000000 0.043691 0.000000 -0.347361 0.000000 ) +( -0.000000 0.000000 -0.098244 0.000000 -0.227269 0.000000 ) +( -0.000000 0.000000 0.034198 0.000000 0.348248 0.000000 ) +( 0.044152 0.000000 -0.042358 0.000000 0.173202 0.000000 ) +( -0.044152 0.000000 -0.042358 0.000000 0.173202 0.000000 ) +( -0.000000 0.000000 -0.025422 0.000000 0.354333 0.000000 ) +( -0.000000 0.000000 0.043691 0.000000 0.347361 0.000000 ) +( 0.000000 0.000000 -0.098244 0.000000 0.227269 0.000000 ) +( 0.000000 0.000000 0.034198 0.000000 -0.348248 0.000000 ) +( 0.044152 0.000000 -0.042358 0.000000 -0.173202 0.000000 ) +( -0.044152 0.000000 -0.042358 0.000000 -0.173202 0.000000 ) freq ( 7) = 6.03591072 [THz] = 201.33628095 [cm-1] ( 0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) @@ -698,47 +698,47 @@ Basis vectors ( 0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) ( 0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) freq ( 8) = 6.15949351 [THz] = 205.45855860 [cm-1] -( 0.000000 0.000000 0.203150 0.000000 0.219537 0.000000 ) -( -0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) -( -0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) -( -0.000000 0.000000 -0.209804 0.000000 -0.243059 0.000000 ) -( 0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) -( -0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) -( 0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) -( 0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) -( 0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) -( -0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) -( -0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) -( 0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) +( 0.000000 0.000000 -0.203150 0.000000 -0.219537 0.000000 ) +( 0.000000 0.000000 -0.278164 0.000000 -0.273652 0.000000 ) +( 0.000000 0.000000 -0.239679 0.000000 -0.256163 0.000000 ) +( -0.000000 0.000000 0.209804 0.000000 0.243059 0.000000 ) +( -0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) +( 0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) +( -0.000000 0.000000 0.203150 0.000000 -0.219537 0.000000 ) +( -0.000000 0.000000 0.278164 0.000000 -0.273652 0.000000 ) +( -0.000000 0.000000 0.239679 0.000000 -0.256163 0.000000 ) +( 0.000000 0.000000 -0.209804 0.000000 0.243059 0.000000 ) +( 0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) +( -0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) freq ( 9) = 6.29096533 [THz] = 209.84398575 [cm-1] -( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.336051 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) -( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) ( -0.358540 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.113174 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.133490 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) +( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) +( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.336051 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.301790 0.000000 -0.122269 0.000000 -0.088986 0.000000 ) ( 0.301790 0.000000 0.122269 0.000000 0.088986 0.000000 ) freq ( 10) = 6.49240646 [THz] = 216.56333753 [cm-1] -( -0.000000 0.000000 -0.011726 0.000000 -0.284473 0.000000 ) -( -0.000000 0.000000 0.002760 0.000000 -0.290652 0.000000 ) -( -0.000000 0.000000 -0.028179 0.000000 -0.250498 0.000000 ) -( 0.000000 0.000000 0.012114 0.000000 -0.301639 0.000000 ) -( -0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) -( 0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) -( -0.000000 0.000000 -0.011726 0.000000 0.284473 0.000000 ) -( -0.000000 0.000000 0.002760 0.000000 0.290652 0.000000 ) -( -0.000000 0.000000 -0.028179 0.000000 0.250498 0.000000 ) -( 0.000000 0.000000 0.012114 0.000000 0.301639 0.000000 ) -( -0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) -( 0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) +( -0.000000 0.000000 0.011726 0.000000 0.284473 0.000000 ) +( -0.000000 0.000000 -0.002760 0.000000 0.290652 0.000000 ) +( -0.000000 0.000000 0.028179 0.000000 0.250498 0.000000 ) +( 0.000000 0.000000 -0.012114 0.000000 0.301639 0.000000 ) +( 0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) +( -0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) +( -0.000000 0.000000 0.011726 0.000000 -0.284473 0.000000 ) +( -0.000000 0.000000 -0.002760 0.000000 -0.290652 0.000000 ) +( -0.000000 0.000000 0.028179 0.000000 -0.250498 0.000000 ) +( 0.000000 0.000000 -0.012114 0.000000 -0.301639 0.000000 ) +( 0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) +( -0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) freq ( 11) = 8.28300944 [THz] = 276.29141531 [cm-1] ( -0.000000 0.000000 0.338439 0.000000 -0.044008 0.000000 ) -( -0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) +( 0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) ( 0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) ( 0.000000 0.000000 -0.345335 0.000000 0.006237 0.000000 ) ( 0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) @@ -751,8 +751,8 @@ Basis vectors ( -0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) freq ( 12) = 8.43189918 [THz] = 281.25784182 [cm-1] ( -0.000000 0.000000 0.229760 0.000000 -0.213402 0.000000 ) -( -0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) -( 0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) +( 0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) +( -0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) ( 0.000000 0.000000 -0.236152 0.000000 0.212913 0.000000 ) ( 0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) ( -0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) @@ -763,135 +763,135 @@ Basis vectors ( -0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) ( 0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) freq ( 13) = 15.52715504 [THz] = 517.93006796 [cm-1] -( 0.003319 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.136710 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.394334 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.009417 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.003319 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.136710 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.394334 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.009417 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.177193 0.000000 0.356157 0.000000 0.067900 0.000000 ) ( 0.177193 0.000000 -0.356157 0.000000 -0.067900 0.000000 ) -( 0.003319 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.136710 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.394334 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.009417 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.003319 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.136710 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.394334 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.009417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.177193 0.000000 0.356157 0.000000 -0.067900 0.000000 ) ( 0.177193 0.000000 -0.356157 0.000000 0.067900 0.000000 ) freq ( 14) = 15.77685603 [THz] = 526.25919529 [cm-1] -( 0.000000 0.000000 0.006657 0.000000 0.008034 0.000000 ) -( 0.000000 0.000000 -0.432968 0.000000 0.015983 0.000000 ) -( -0.000000 0.000000 0.143749 0.000000 -0.426045 0.000000 ) -( 0.000000 0.000000 -0.004900 0.000000 -0.011633 0.000000 ) -( 0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) -( -0.003036 0.000000 0.130661 0.000000 0.194518 0.000000 ) -( -0.000000 0.000000 0.006657 0.000000 -0.008034 0.000000 ) -( -0.000000 0.000000 -0.432968 0.000000 -0.015983 0.000000 ) -( 0.000000 0.000000 0.143749 0.000000 0.426045 0.000000 ) -( 0.000000 0.000000 -0.004900 0.000000 0.011633 0.000000 ) -( 0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) -( -0.003036 0.000000 0.130661 0.000000 -0.194518 0.000000 ) +( 0.000000 0.000000 -0.006657 0.000000 -0.008034 0.000000 ) +( 0.000000 0.000000 0.432968 0.000000 -0.015983 0.000000 ) +( -0.000000 0.000000 -0.143749 0.000000 0.426045 0.000000 ) +( 0.000000 0.000000 0.004900 0.000000 0.011633 0.000000 ) +( -0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) +( 0.003036 0.000000 -0.130661 0.000000 -0.194518 0.000000 ) +( -0.000000 0.000000 -0.006657 0.000000 0.008034 0.000000 ) +( -0.000000 0.000000 0.432968 0.000000 0.015983 0.000000 ) +( 0.000000 0.000000 -0.143749 0.000000 -0.426045 0.000000 ) +( -0.000000 0.000000 0.004900 0.000000 -0.011633 0.000000 ) +( -0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) +( 0.003036 0.000000 -0.130661 0.000000 0.194518 0.000000 ) freq ( 15) = 15.80580280 [THz] = 527.22475550 [cm-1] -( -0.020053 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.114237 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.468968 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.000805 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.020053 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.114237 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.468968 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.000805 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.127463 0.000000 -0.299100 0.000000 -0.166134 0.000000 ) ( -0.127463 0.000000 0.299100 0.000000 0.166134 0.000000 ) -( 0.020053 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.114237 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.468968 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.000805 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.020053 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.114237 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.468968 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.000805 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) ( 0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) freq ( 16) = 16.34770861 [THz] = 545.30078498 [cm-1] ( 0.007401 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.375543 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.009605 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.005927 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.005927 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 -0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 0.380036 0.000000 ) ( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.375543 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.009605 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.005927 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.005927 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) freq ( 17) = 17.38212592 [THz] = 579.80522742 [cm-1] ( 0.000000 0.000000 -0.006663 0.000000 -0.018085 0.000000 ) -( 0.000000 0.000000 0.408134 0.000000 -0.010473 0.000000 ) +( -0.000000 0.000000 0.408134 0.000000 -0.010473 0.000000 ) ( -0.000000 0.000000 -0.163504 0.000000 0.439667 0.000000 ) -( 0.000000 0.000000 0.029278 0.000000 0.015379 0.000000 ) +( -0.000000 0.000000 0.029278 0.000000 0.015379 0.000000 ) ( -0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) ( 0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) -( 0.000000 0.000000 0.006663 0.000000 -0.018085 0.000000 ) +( -0.000000 0.000000 0.006663 0.000000 -0.018085 0.000000 ) ( 0.000000 0.000000 -0.408134 0.000000 -0.010473 0.000000 ) -( -0.000000 0.000000 0.163504 0.000000 0.439667 0.000000 ) +( 0.000000 0.000000 0.163504 0.000000 0.439667 0.000000 ) ( 0.000000 0.000000 -0.029278 0.000000 0.015379 0.000000 ) ( 0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) ( -0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) freq ( 18) = 18.97560951 [THz] = 632.95811128 [cm-1] -( -0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.643317 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.123298 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.015257 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.026207 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.643317 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.123298 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.015257 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) ( -0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) -( 0.026207 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.643317 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.015257 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.026207 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.123298 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.015257 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) ( 0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) freq ( 19) = 21.12523228 [THz] = 704.66179829 [cm-1] -( 0.013094 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.085920 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.044091 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.028235 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.013094 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.085920 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.044091 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.028235 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.234005 0.000000 -0.179515 0.000000 0.397327 0.000000 ) ( -0.234005 0.000000 0.179515 0.000000 -0.397327 0.000000 ) -( -0.013094 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.085920 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.044091 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.028235 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.013094 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.085920 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.044091 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.028235 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.234005 0.000000 0.179515 0.000000 0.397327 0.000000 ) ( 0.234005 0.000000 -0.179515 0.000000 -0.397327 0.000000 ) freq ( 20) = 21.48012875 [THz] = 716.49986854 [cm-1] -( 0.000000 0.000000 -0.023138 0.000000 -0.023077 0.000000 ) -( 0.000000 0.000000 0.258260 0.000000 -0.021831 0.000000 ) -( -0.000000 0.000000 -0.110150 0.000000 0.197757 0.000000 ) -( 0.000000 0.000000 -0.012521 0.000000 -0.033285 0.000000 ) -( 0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) -( -0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) -( -0.000000 0.000000 0.023138 0.000000 -0.023077 0.000000 ) -( -0.000000 0.000000 -0.258260 0.000000 -0.021831 0.000000 ) -( 0.000000 0.000000 0.110150 0.000000 0.197757 0.000000 ) -( -0.000000 0.000000 0.012521 0.000000 -0.033285 0.000000 ) -( -0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) -( 0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) +( 0.000000 0.000000 0.023138 0.000000 0.023077 0.000000 ) +( 0.000000 0.000000 -0.258260 0.000000 0.021831 0.000000 ) +( -0.000000 0.000000 0.110150 0.000000 -0.197757 0.000000 ) +( 0.000000 0.000000 0.012521 0.000000 0.033285 0.000000 ) +( -0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) +( 0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) +( -0.000000 0.000000 -0.023138 0.000000 0.023077 0.000000 ) +( -0.000000 0.000000 0.258260 0.000000 0.021831 0.000000 ) +( 0.000000 0.000000 -0.110150 0.000000 -0.197757 0.000000 ) +( -0.000000 0.000000 -0.012521 0.000000 0.033285 0.000000 ) +( 0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) +( -0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) freq ( 21) = 23.22408051 [THz] = 774.67182954 [cm-1] -( -0.005428 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.451089 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.300552 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.000234 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.005428 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.451089 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.300552 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.000234 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.034054 0.000000 -0.186115 0.000000 -0.259385 0.000000 ) ( -0.034054 0.000000 0.186115 0.000000 0.259385 0.000000 ) -( -0.005428 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.451089 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.300552 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.000234 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.005428 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.451089 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.300552 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.000234 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.034054 0.000000 -0.186115 0.000000 0.259385 0.000000 ) ( -0.034054 0.000000 0.186115 0.000000 -0.259385 0.000000 ) freq ( 22) = 23.36210667 [THz] = 779.27588592 [cm-1] -( -0.000000 0.000000 -0.018519 0.000000 -0.017965 0.000000 ) -( 0.000000 0.000000 0.267387 0.000000 -0.025126 0.000000 ) -( -0.000000 0.000000 -0.103166 0.000000 0.181808 0.000000 ) -( 0.000000 0.000000 -0.024217 0.000000 -0.033709 0.000000 ) -( 0.013518 0.000000 0.257005 0.000000 0.353071 0.000000 ) -( -0.013518 0.000000 0.257005 0.000000 0.353071 0.000000 ) -( 0.000000 0.000000 -0.018519 0.000000 0.017965 0.000000 ) -( 0.000000 0.000000 0.267387 0.000000 0.025126 0.000000 ) -( -0.000000 0.000000 -0.103166 0.000000 -0.181808 0.000000 ) -( 0.000000 0.000000 -0.024217 0.000000 0.033709 0.000000 ) -( 0.013518 0.000000 0.257005 0.000000 -0.353071 0.000000 ) -( -0.013518 0.000000 0.257005 0.000000 -0.353071 0.000000 ) +( -0.000000 0.000000 0.018519 0.000000 0.017965 0.000000 ) +( 0.000000 0.000000 -0.267387 0.000000 0.025126 0.000000 ) +( -0.000000 0.000000 0.103166 0.000000 -0.181808 0.000000 ) +( 0.000000 0.000000 0.024217 0.000000 0.033709 0.000000 ) +( -0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) +( 0.013518 0.000000 -0.257005 0.000000 -0.353071 0.000000 ) +( -0.000000 0.000000 0.018519 0.000000 -0.017965 0.000000 ) +( 0.000000 0.000000 -0.267387 0.000000 -0.025126 0.000000 ) +( -0.000000 0.000000 0.103166 0.000000 0.181808 0.000000 ) +( -0.000000 0.000000 0.024217 0.000000 -0.033709 0.000000 ) +( -0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) +( 0.013518 0.000000 -0.257005 0.000000 0.353071 0.000000 ) freq ( 23) = 23.82111353 [THz] = 794.58670445 [cm-1] ( 0.033391 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.247417 0.000000 0.000000 0.000000 -0.000000 0.000000 ) @@ -920,105 +920,105 @@ Basis vectors ( 0.107892 0.000000 -0.176896 0.000000 -0.114270 0.000000 ) freq ( 25) = 32.09428546 [THz] = 1070.54997601 [cm-1] ( -0.000000 0.000000 0.035654 0.000000 -0.024948 0.000000 ) -( -0.000000 0.000000 -0.496236 0.000000 -0.024837 0.000000 ) +( 0.000000 0.000000 -0.496236 0.000000 -0.024837 0.000000 ) ( 0.000000 0.000000 -0.120098 0.000000 0.436907 0.000000 ) ( -0.000000 0.000000 0.003481 0.000000 -0.011802 0.000000 ) ( -0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) ( 0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) ( -0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) -( -0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) +( 0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) ( 0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) ( -0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) ( 0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) ( -0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) freq ( 26) = 32.55854203 [THz] = 1086.03590588 [cm-1] ( -0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) -( -0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) +( 0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) ( 0.000000 0.000000 -0.103721 0.000000 0.347526 0.000000 ) -( -0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) +( 0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) ( -0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) -( -0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) +( 0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) ( 0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) ( -0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) ( 0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) ( -0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) freq ( 27) = 34.33677276 [THz] = 1145.35128984 [cm-1] ( -0.000000 0.000000 0.023259 0.000000 -0.023011 0.000000 ) -( -0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) +( 0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) ( 0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) -( -0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) +( 0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) -( -0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) -( 0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) +( 0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) +( -0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) ( 0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) -( -0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) +( 0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) freq ( 28) = 34.43427982 [THz] = 1148.60377497 [cm-1] -( -0.000000 0.000000 -0.002777 0.000000 0.003396 0.000000 ) -( -0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) -( -0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) -( -0.000000 0.000000 0.031764 0.000000 -0.019397 0.000000 ) -( -0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) -( 0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) -( -0.000000 0.000000 0.002777 0.000000 0.003396 0.000000 ) -( -0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) -( -0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) -( 0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) -( 0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) -( -0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) +( -0.000000 0.000000 0.002777 0.000000 -0.003396 0.000000 ) +( 0.000000 0.000000 -0.136805 0.000000 -0.007772 0.000000 ) +( 0.000000 0.000000 -0.017157 0.000000 0.165743 0.000000 ) +( -0.000000 0.000000 -0.031764 0.000000 0.019397 0.000000 ) +( 0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) +( -0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) +( -0.000000 0.000000 -0.002777 0.000000 -0.003396 0.000000 ) +( -0.000000 0.000000 0.136805 0.000000 -0.007772 0.000000 ) +( 0.000000 0.000000 0.017157 0.000000 0.165743 0.000000 ) +( 0.000000 0.000000 0.031764 0.000000 0.019397 0.000000 ) +( -0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) +( 0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) freq ( 29) = 58.49309377 [THz] = 1951.11931058 [cm-1] -( 0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) +( -0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) ( 0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) -( 0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) -( -0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) +( -0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) +( 0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) ( 0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) ( -0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) ( 0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) ( 0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) -( -0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) +( 0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) ( -0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) ( -0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) ( 0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) freq ( 30) = 58.64595875 [THz] = 1956.21833687 [cm-1] -( 0.000000 0.000000 0.038621 0.000000 0.009281 0.000000 ) -( 0.000000 0.000000 -0.029768 0.000000 0.049879 0.000000 ) -( 0.000000 0.000000 -0.559468 0.000000 -0.148460 0.000000 ) -( -0.000000 0.000000 0.018040 0.000000 -0.013870 0.000000 ) -( 0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) -( -0.216880 0.000000 -0.154994 0.000000 0.093183 0.000000 ) -( 0.000000 0.000000 0.038621 0.000000 -0.009281 0.000000 ) -( 0.000000 0.000000 -0.029768 0.000000 -0.049879 0.000000 ) -( -0.000000 0.000000 -0.559468 0.000000 0.148460 0.000000 ) -( -0.000000 0.000000 0.018040 0.000000 0.013870 0.000000 ) -( 0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) -( -0.216880 0.000000 -0.154994 0.000000 -0.093183 0.000000 ) +( 0.000000 0.000000 -0.038621 0.000000 -0.009281 0.000000 ) +( 0.000000 0.000000 0.029768 0.000000 -0.049879 0.000000 ) +( 0.000000 0.000000 0.559468 0.000000 0.148460 0.000000 ) +( -0.000000 0.000000 -0.018040 0.000000 0.013870 0.000000 ) +( -0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) +( 0.216880 0.000000 0.154994 0.000000 -0.093183 0.000000 ) +( 0.000000 0.000000 -0.038621 0.000000 0.009281 0.000000 ) +( 0.000000 0.000000 0.029768 0.000000 0.049879 0.000000 ) +( 0.000000 0.000000 0.559468 0.000000 -0.148460 0.000000 ) +( -0.000000 0.000000 -0.018040 0.000000 -0.013870 0.000000 ) +( -0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) +( 0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) freq ( 31) = 59.18441210 [THz] = 1974.17920491 [cm-1] -( -0.003846 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.003416 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.057236 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.003416 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.057236 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) -( -0.003846 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.035138 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.003416 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.057236 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.003846 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.057236 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) freq ( 32) = 59.64579843 [THz] = 1989.56939401 [cm-1] -( 0.004387 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.015191 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.055912 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.055912 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) ( 0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) -( -0.004387 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.012328 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.015191 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.015191 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.055912 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) ( -0.402838 0.000000 -0.249120 0.000000 -0.154587 0.000000 ) @@ -1030,48 +1030,48 @@ Basis vectors ( -0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) ( 0.017848 0.000000 -0.008103 0.000000 0.015175 0.000000 ) ( 0.000000 0.000000 0.043022 0.000000 -0.019555 0.000000 ) -( -0.000000 0.000000 -0.011017 0.000000 0.020659 0.000000 ) +( 0.000000 0.000000 -0.011017 0.000000 0.020659 0.000000 ) ( 0.000000 0.000000 -0.669201 0.000000 0.219427 0.000000 ) ( -0.000000 0.000000 -0.002372 0.000000 0.002514 0.000000 ) ( 0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) ( -0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) freq ( 34) = 63.16500883 [THz] = 2106.95760040 [cm-1] -( -0.000000 0.000000 -0.001416 0.000000 -0.045005 0.000000 ) -( -0.000000 0.000000 0.005022 0.000000 0.703766 0.000000 ) -( -0.000000 0.000000 0.015560 0.000000 0.013643 0.000000 ) -( 0.000000 0.000000 -0.003291 0.000000 0.001095 0.000000 ) -( -0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) -( 0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) -( 0.000000 0.000000 -0.001416 0.000000 0.045005 0.000000 ) -( -0.000000 0.000000 0.005022 0.000000 -0.703766 0.000000 ) -( 0.000000 0.000000 0.015560 0.000000 -0.013643 0.000000 ) -( -0.000000 0.000000 -0.003291 0.000000 -0.001095 0.000000 ) -( -0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) -( 0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) +( -0.000000 0.000000 0.001416 0.000000 0.045005 0.000000 ) +( -0.000000 0.000000 -0.005022 0.000000 -0.703766 0.000000 ) +( -0.000000 0.000000 -0.015560 0.000000 -0.013643 0.000000 ) +( 0.000000 0.000000 0.003291 0.000000 -0.001095 0.000000 ) +( 0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) +( -0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) +( 0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) +( 0.000000 0.000000 -0.005022 0.000000 0.703766 0.000000 ) +( 0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) +( -0.000000 0.000000 0.003291 0.000000 0.001095 0.000000 ) +( 0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) +( -0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) freq ( 35) = 63.58360137 [THz] = 2120.92034271 [cm-1] -( 0.000000 0.000000 -0.000415 0.000000 -0.010914 0.000000 ) -( 0.000000 0.000000 -0.020599 0.000000 0.158729 0.000000 ) -( -0.000000 0.000000 -0.004820 0.000000 0.005043 0.000000 ) -( -0.000000 0.000000 0.030334 0.000000 -0.019763 0.000000 ) -( 0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) -( -0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) -( 0.000000 0.000000 0.000415 0.000000 -0.010914 0.000000 ) -( 0.000000 0.000000 0.020599 0.000000 0.158729 0.000000 ) -( 0.000000 0.000000 0.004820 0.000000 0.005043 0.000000 ) -( -0.000000 0.000000 -0.030334 0.000000 -0.019763 0.000000 ) -( -0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) -( 0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) +( 0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) +( 0.000000 0.000000 0.020599 0.000000 -0.158729 0.000000 ) +( 0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) +( -0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) +( -0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) +( 0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) +( -0.000000 0.000000 -0.000415 0.000000 0.010914 0.000000 ) +( -0.000000 0.000000 -0.020599 0.000000 -0.158729 0.000000 ) +( -0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) +( 0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) +( 0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) +( -0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) freq ( 36) = 65.67178765 [THz] = 2190.57472950 [cm-1] -( -0.000000 0.000000 -0.022668 0.000000 -0.009602 0.000000 ) -( -0.000000 0.000000 -0.012953 0.000000 0.011116 0.000000 ) -( -0.000000 0.000000 0.369990 0.000000 0.144128 0.000000 ) -( 0.000000 0.000000 0.024431 0.000000 -0.017416 0.000000 ) -( 0.338616 0.000000 -0.192504 0.000000 0.136199 0.000000 ) -( -0.338616 0.000000 -0.192504 0.000000 0.136199 0.000000 ) -( -0.000000 0.000000 -0.022668 0.000000 0.009602 0.000000 ) -( -0.000000 0.000000 -0.012953 0.000000 -0.011116 0.000000 ) -( -0.000000 0.000000 0.369990 0.000000 -0.144128 0.000000 ) -( 0.000000 0.000000 0.024431 0.000000 0.017416 0.000000 ) -( 0.338616 0.000000 -0.192504 0.000000 -0.136199 0.000000 ) -( -0.338616 0.000000 -0.192504 0.000000 -0.136199 0.000000 ) +( -0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) +( -0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) +( 0.000000 0.000000 -0.369990 0.000000 -0.144128 0.000000 ) +( 0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) +( -0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) +( 0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) +( -0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) +( -0.000000 0.000000 0.012953 0.000000 0.011116 0.000000 ) +( -0.000000 0.000000 -0.369990 0.000000 0.144128 0.000000 ) +( 0.000000 0.000000 -0.024431 0.000000 -0.017416 0.000000 ) +( -0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) +( 0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) *************************************************************************** diff --git a/tests/TestSupercellDiagonalizeQ/test_diagonalize_supercell_q.py b/tests/TestSupercellDiagonalizeQ/test_diagonalize_supercell_q.py new file mode 100644 index 00000000..3a429d72 --- /dev/null +++ b/tests/TestSupercellDiagonalizeQ/test_diagonalize_supercell_q.py @@ -0,0 +1,49 @@ +import sys, os +import numpy as np +import cellconstructor as CC, cellconstructor.Phonons +import ase, ase.calculators, ase.calculators.emt + +def test_diagonalize_supercell_q(verbose = False): + # Fix the seed to assure reproducibility + np.random.seed(0) + + # Set the current working directory + total_path = os.path.dirname(os.path.abspath(__file__)) + os.chdir(total_path) + + supercell = (4, 4, 4) + # Load gold but build a crazy dynamical matrix just to test a low symmetry group + # R3m (without inversion) + struct = CC.Structure.Structure(2) + a_param = 4 + struct.unit_cell = np.eye(3) * a_param + struct.atoms[0] = "Au" + struct.atoms[1] = "Ag" + struct.coords[1, :] = np.ones(3) * a_param / 2 + 0.2 + struct.build_masses() + + calculator = ase.calculators.emt.EMT() + + # Get a dynamical matrix + dynmat = CC.Phonons.compute_phonons_finite_displacements( + struct, + calculator, + supercell = supercell) + + dynmat.AdjustQStar() + dynmat.Symmetrize() + dynmat.ForcePositiveDefinite() + + # Now test the polarization and frequency diagonalization + w, pols, wq, pq = dynmat.DiagonalizeSupercell(return_qmodes = True) + + nq = len(dynmat.q_tot) + for i in range(nq): + w_test, p_test = dynmat.DyagDinQ(i) + + assert np.allclose(wq[:, i], w_test) + assert np.allclose(pq[:, :, i], p_test) + + +if __name__ == "__main__": + test_diagonalize_supercell_q(verbose = True) \ No newline at end of file From d1c0a77b40e220d5d0cad715c58c9662d7d17da8 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 5 Jul 2023 14:52:41 +0200 Subject: [PATCH 151/204] Moved function --- cellconstructor/Spectral.py | 353 ++++++++++++++++++------------------ 1 file changed, 177 insertions(+), 176 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index c9a482ee..392f6422 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3246,182 +3246,6 @@ def get_perturb_dynamic_correction_along_path(dyn, tensor3, print(" Results printed in "+filename_freq_dyn+'_'+'[smear].dat') print(" ") -#------------------------------------------------------------------------------- -def get_dielectric_function(dyn, k_grid, T, e0 ,e1, de, ie, ismear - , sm0, sm0_id - , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... -# ( tensor3,omega,N,nu,q, d_bubble_cart, ener, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) - - """ - Input data: - epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) - a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() - b = atom b -> Z(b) atomic number of atom b - q : ndarray(size = 3) = The q point at which compute the bubble. <-- this id Gamma so (0,0,0) or np.zeros(3) - tensor3 : Tensor3() = The third order force constant matrix - k_grid : list(len = 3) = The integration grid on the Brillouin zone - T : Temperature - ener : energies - nsm : integer = Number of smearings to consider (default = 1) - e1, de ,e0: float = The list of energies considered (cm-1), from e0 to e1, with interval de - sm0_id, sm1_id : float = Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity - ie, ismear = index of energies and smear, not needed? for ie in range(np.arange(e0,e1,de).shape[0]); for ismear in range(np.arange(sm0_id,sm1_id).shape[0]) - --------- - Z() = Born effective charge ---> Phonon.Phonon.effective_charges() - M() = Atomic masses - e() = polarization vector - omega_nu = resonant frequency - Big_omega = Unit cell Volume - Output: - epsilon = Dielectric function (SI) - """ - #electric_charge = 4.803e-10 #Fr (CGS) - electric_charge = 1.602176462e-19 #C (SI) - q = np.zeros(3) - twopi = 2*np.pi - # Prepare the tensor2 and obtain masses - tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) - tensor2.SetupFromPhonons(dyn) - tensor2.Center() - - tensor3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) - structure = tensor2.unitcell_structure - alat=tensor2.unitcell_structure.unit_cell - # a,b,c volume calculation - # d = np.cross(b,c) - # proj_a = (np.dot(a,d)/np.sqrt(sum(d**2))**2)*d - # Volume = np.linalg.norm(a)*np.linalg.norm(d) - Big_omega = np.abs(np.linalg.det(alat)) # The unit cell volume is the determinant of the matrix defined by the unit cell vectors - M =structure.get_masses_array() - #prepare the dielctric tensor of vacuum and effective charges - Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) - epsilon_inf = Fonon.dielectric_tensor #(3,3) - Z = Fonon.effective_charges #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) - # ======================= Energy & Smearing ========================================== - # energy in input is in cm-1 - # smearing in input is in cm-1 - # converto to Ry - - # list of energies - energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM - ne=energies.shape[0] - # list of smearing - if nsm == 1 : - sm1=sm0 - sm1_id=sm0_id - smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM - smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM - # ========================================================================================== - #---------------------------------------------------------------- - def compute_k(k): - # phi3 in q, k, -q - k - t1 = time.time() - phi3=tensor3.Interpolate(k,-q-k, asr = False) - t2 = time.time() - # phi2 in k - phi2_k = tensor2.Interpolate(k, asr = False) - - # phi2 in -q-k - phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) - - t3 = time.time() - - # dynamical matrices (divide by the masses) - d2_k = phi2_k * mm_inv_mat - d2_mq_mk = phi2_mq_mk * mm_inv_mat - - # Diagonalize the dynamical matrices - w2_k, pols_k = np.linalg.eigh(d2_k) - w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - - is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) - is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - - if is_k_gamma: - w2_k[0:3]=0.0 - if not (w2_k >= 0.0).all(): - print('k= ',k, ' (2pi/A)') - print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') - print('Cannot continue with SSCHA negative frequencies') - exit() - w_k=np.sqrt(w2_k) - - if is_mq_mk_gamma: - w2_mq_mk[0:3]=0.0 - if not (w2_mq_mk >= 0.0).all(): - print('-q-k= ',-q-k, ' (2pi/A)') - print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') - print('Cannot continue with SSCHA negative frequencies') - exit() - w_mq_mk=np.sqrt(w2_mq_mk) - w_q=np.sqrt(w2_q) - # Dividing the phi3 by the sqare root of masses - d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) - - # d3 in mode components - #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) - d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) - d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) - d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) - - t4 = time.time() - - # Fortran duty ==== - # Check if the q point is gamma - is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, - np.array([w_q,w_k,w_mq_mk]).T, - np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), - d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) - - t5 = time.time() - - return tmp_bubble - - - CC.Settings.SetupParallel() - - # Get the integration points - k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() - mm_mat = np.sqrt(np.outer(m, m)) - mm_inv_mat = 1 / mm_mat - # Get the phi2 in q - phi2_q = tensor2.Interpolate(q, asr = False) - d2_q = phi2_q * mm_inv_mat - # Diagonalize the dynamical matrix in q - w2_q, pols_q = np.linalg.eigh(d2_q) - d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") - # divide by the N_k factor - d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) - # the self-energy bubble in cartesian coord, divided by the sqare root of masses - d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) - #---------------------------------------------------------------- - epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) - response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 - response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value - response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value - temp = np.zeros((ne,3,3), dtype = np.double) - for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. - for dielectric_read in range(3): - for a in range(dyn.structure.N_atoms): - for b in range(dyn.structure.N_atoms): - # for i in range(3): - # for j in range(3): - #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) - # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma - response2 += temp - response_function = response1*response2 - - # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? - epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? - - refractive_index = np.sqrt(epsilon) #Cauchy Dispersion formula '**If mu=1** then n=sqrt(epsilon)' - return epsilon #, refractive_index - # ===== ONE-SHOT & PERTURBATIVE CORRECTION TO SSCHA FREQUENCY (SHIFT and LINEWIDTH) ===================== @@ -3836,3 +3660,180 @@ def get_os_perturb_dynamic_correction_along_path(dyn, tensor3, print(" ") print(" Results printed in "+filename_freq_dyn+'_'+'[smear].os/pert.dat') print(" ") + + +#------------------------------------------------------------------------------- +def get_dielectric_function(dyn, k_grid, T, e0 ,e1, de, ie, ismear + , sm0, sm0_id + , diag_approx=False, nsm=1, static_limit=False): #skeleton function for TESTING... +# ( tensor3,omega,N,nu,q, d_bubble_cart, ener, epsilon_inf,atom_a, atom_b, ne,frequency,dielectric_tensor,tensor2,effective_charges,energies,spectralf,N,Big_omega) + + """ + Input data: + epsilon_inf = dielctric constant of vacuum ---> Phonon.Phonon.dielectric_tensor(3x3) + a = atom a -> M(a) mass of atom a ---> tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn_gemnerate_supwercell(dyn.GetSupercell()),dyn_GetSupercell()); tensor2.SetupFromPhonons(dyn); tensor2.center() ---> structure = tensor2.unitcell_structure ---> structure.get_masses_array() + b = atom b -> Z(b) atomic number of atom b + q : ndarray(size = 3) = The q point at which compute the bubble. <-- this id Gamma so (0,0,0) or np.zeros(3) + tensor3 : Tensor3() = The third order force constant matrix + k_grid : list(len = 3) = The integration grid on the Brillouin zone + T : Temperature + ener : energies + nsm : integer = Number of smearings to consider (default = 1) + e1, de ,e0: float = The list of energies considered (cm-1), from e0 to e1, with interval de + sm0_id, sm1_id : float = Minimum and maximum value of the smearing (cm-1) for the term of the Green function proportional to the identity + ie, ismear = index of energies and smear, not needed? for ie in range(np.arange(e0,e1,de).shape[0]); for ismear in range(np.arange(sm0_id,sm1_id).shape[0]) + --------- + Z() = Born effective charge ---> Phonon.Phonon.effective_charges() + M() = Atomic masses + e() = polarization vector + omega_nu = resonant frequency + Big_omega = Unit cell Volume + Output: + epsilon = Dielectric function (SI) + """ + #electric_charge = 4.803e-10 #Fr (CGS) + electric_charge = 1.602176462e-19 #C (SI) + q = np.zeros(3) + twopi = 2*np.pi + # Prepare the tensor2 and obtain masses + tensor2 = CC.ForceTensor.Tensor2(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + tensor2.SetupFromPhonons(dyn) + tensor2.Center() + + tensor3 = CC.ForceTensor.Tensor3(dyn.structure, dyn.structure.generate_supercell(dyn.GetSupercell()), dyn.GetSupercell()) + structure = tensor2.unitcell_structure + alat=tensor2.unitcell_structure.unit_cell + # a,b,c volume calculation + # d = np.cross(b,c) + # proj_a = (np.dot(a,d)/np.sqrt(sum(d**2))**2)*d + # Volume = np.linalg.norm(a)*np.linalg.norm(d) + Big_omega = np.abs(np.linalg.det(alat)) # The unit cell volume is the determinant of the matrix defined by the unit cell vectors + M =structure.get_masses_array() + #prepare the dielctric tensor of vacuum and effective charges + Fonon = Phonons.Phonons(dyn.structure) #('harmonic_dyn', NQIRR) + epsilon_inf = Fonon.dielectric_tensor #(3,3) + Z = Fonon.effective_charges #(Natoms, pol electric field, atomic coords) = (nat, 3, 3) + # ======================= Energy & Smearing ========================================== + # energy in input is in cm-1 + # smearing in input is in cm-1 + # converto to Ry + + # list of energies + energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM + ne=energies.shape[0] + # list of smearing + if nsm == 1 : + sm1=sm0 + sm1_id=sm0_id + smear=np.linspace(sm0,sm1,nsm)/CC.Units.RY_TO_CM + smear_id=np.linspace(sm0_id,sm1_id,nsm)/CC.Units.RY_TO_CM + # ========================================================================================== + #---------------------------------------------------------------- + def compute_k(k): + # phi3 in q, k, -q - k + t1 = time.time() + phi3=tensor3.Interpolate(k,-q-k, asr = False) + t2 = time.time() + # phi2 in k + phi2_k = tensor2.Interpolate(k, asr = False) + + # phi2 in -q-k + phi2_mq_mk = tensor2.Interpolate(-q -k, asr = False) + + t3 = time.time() + + # dynamical matrices (divide by the masses) + d2_k = phi2_k * mm_inv_mat + d2_mq_mk = phi2_mq_mk * mm_inv_mat + + # Diagonalize the dynamical matrices + w2_k, pols_k = np.linalg.eigh(d2_k) + w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) + + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) + is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) + + if is_k_gamma: + w2_k[0:3]=0.0 + if not (w2_k >= 0.0).all(): + print('k= ',k, ' (2pi/A)') + print('w(k)= ',np.sign(w2_k)*np.sqrt(np.abs(w2_k))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_k=np.sqrt(w2_k) + + if is_mq_mk_gamma: + w2_mq_mk[0:3]=0.0 + if not (w2_mq_mk >= 0.0).all(): + print('-q-k= ',-q-k, ' (2pi/A)') + print('w(-q-k)= ',np.sign(w2_mq_mk)*np.sqrt(np.abs(w2_mq_mk))*CC.Units.RY_TO_CM,' (cm-1)') + print('Cannot continue with SSCHA negative frequencies') + exit() + w_mq_mk=np.sqrt(w2_mq_mk) + w_q=np.sqrt(w2_q) + # Dividing the phi3 by the sqare root of masses + d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) + + # d3 in mode components + #d3_pols = np.einsum("abc, ai, bj, ck -> ijk", d3, pols_mq, pols_k, pols_q_mk) + d3_pols = np.einsum("abc, ai -> ibc", d3, pols_q) + d3_pols = np.einsum("abc, bi -> aic", d3_pols, pols_k) + d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) + + t4 = time.time() + + # Fortran duty ==== + # Check if the q point is gamma + is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) + tmp_bubble = thirdorder.third_order_bubble.compute_dynamic_bubble(energies,smear,static_limit,T, + np.array([w_q,w_k,w_mq_mk]).T, + np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), + d3_pols,diag_approx,ne,nsm,n_mod=3*structure.N_atoms) + + t5 = time.time() + + return tmp_bubble + + + CC.Settings.SetupParallel() + + # Get the integration points + k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) + # dynamical matrix in q + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + mm_mat = np.sqrt(np.outer(m, m)) + mm_inv_mat = 1 / mm_mat + # Get the phi2 in q + phi2_q = tensor2.Interpolate(q, asr = False) + d2_q = phi2_q * mm_inv_mat + # Diagonalize the dynamical matrix in q + w2_q, pols_q = np.linalg.eigh(d2_q) + d_bubble_mod = CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") + # divide by the N_k factor + d_bubble_mod /= len(k_points) # (ne,nsmear,3nat,3nat) + # the self-energy bubble in cartesian coord, divided by the sqare root of masses + d_bubble_cart = np.einsum("pqab, ia, jb -> pqij", d_bubble_mod, pols_q, np.conj(pols_q)) + #---------------------------------------------------------------- + epsilon = np.zeros((ne,3,3), dtype = np.double) #np.zeros((3,3)) + response1 = -(dyn.structure.N_atoms/Big_omega) * electric_charge**2 + response2 = np.zeros((ne,3,3), dtype = np.double) #init the response2 value + response_function = np.zeros((ne,3,3), dtype = np.double) #init the response_function value + temp = np.zeros((ne,3,3), dtype = np.double) + for ie in range(ne): #<-- The dispersion function is now in energies instead of frequencies. + for dielectric_read in range(3): + for a in range(dyn.structure.N_atoms): + for b in range(dyn.structure.N_atoms): + # for i in range(3): + # for j in range(3): + #temp = ((Z[a,:,:]*Z[b,:,:])/np.sqrt(M[a]*M[b]))*G(a,b,omega,nu,mu) #<-- Usar 'd_bubble_cart' => G(n,m)=-d_bubble_cart(ie,ismear,a,b) + # temp = ((Z[a,i,j]*Z[b,i,j])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*ener(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + temp[ie,ismear,dielectric_read,:] = ((Z[a,dielectric_read,:]*Z[b,dielectric_read,:])/np.sqrt(M[a]*M[b]))*(2*d_bubble_cart(ie,ismear,a,b)*energies(ie)/twopi) #<-- Hay que hacer el cálculo en Gamma + response2 += temp + response_function = response1*response2 + + # epsilon[dielectric_read,:]=epsilon_inf[dielectric_read,:]+4*np.pi*response_function[dielectric_read,:] #<-- epsilon(ne,nsmear,3,3) ?? + epsilon=epsilon_inf+4*np.pi*response_function #<-- epsilon(ne,nsmear,3,3) ; epsilon_inf(3,3)?? + + refractive_index = np.sqrt(epsilon) #Cauchy Dispersion formula '**If mu=1** then n=sqrt(epsilon)' + return epsilon #, refractive_index From a429535d431617ac5afd15bd6718eab5f8c0b53c Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 5 Jul 2023 15:08:59 +0200 Subject: [PATCH 152/204] Fix multiprocessing --- cellconstructor/Spectral.py | 66 ++++++++++++++++++++++++++++++------- 1 file changed, 55 insertions(+), 11 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 392f6422..67a0600a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1067,8 +1067,8 @@ def get_full_dynamic_correction_along_path_multiprocessing(dyn, tensor3, k_grid, e1, de, e0, - sm1, sm0, - sm1_id, sm0_id, + sm1=1.0, sm0=1.0, + sm1_id=None, sm0_id=None, nsm=1, T=0, q_path=[0.0,0.0,0.0], @@ -1145,7 +1145,7 @@ def get_full_dynamic_correction_along_path_multiprocessing(dyn, corresponding function) (default : False) filename_sp : string - filename_sp_[id_smear]_[smear].dat + filename_sp_[id_smear].dat is the file where the result is written. Format: length of the path (in 2pi/Alat), energy (cm-1),spectral function (1/cm-1) @@ -1202,6 +1202,13 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): print(" ") print(" - The static limit is considered - ") print(" ") + else: + print(" ") + print(" Smearing values: ") + print(" ") + for sm in np.linspace(sm0,sm1,nsm): + print(" sm= {:>6.2f} cm-1".format(sm)) + print(" ") if diag_approx : print(" ") print(" - The off-diagonal terms of the self-energy are discarded - ") @@ -1250,7 +1257,12 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): # energy in input is in cm-1 # smearing in input is in cm-1 # converto to Ry - + if sm1_id != None and sm0_id != None: + for sm in np.linspace(sm0_id,sm1_id,nsm): + print(" sm_id= {:>6.2f} cm-1".format(sm)) + else: + sm1_id=de*2.0 + sm0_id=de*2.0 # list of energies energies=np.arange(e0,e1,de)/CC.Units.RY_TO_CM ne=energies.shape[0] @@ -1339,26 +1351,58 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 # ================================================================================== - # print the result - for ism in range(nsm): - # - name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + # + if static_limit : # - filename_new=filename_sp+'_'+name+'.dat' + filename_new=filename_sp+'_static.dat' if iq == 0: with open(filename_new,'w') as f: f.write(" # ------------------------------------------------------------- \n") f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") f.write(" # ------------------------------------------------------------- \n") for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,0])) f.write("\n") else: with open(filename_new,'a') as f: for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,0])) f.write("\n") + # + else: + # + for ism in range(nsm): + # + #name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + name="{:6.1f}".format(smear_cm[ism]).strip() + # + filename_new=filename_sp+'_'+name+'.dat' + if iq == 0: + with open(filename_new,'w') as f: + f.write(" # ------------------------------------------------------------- \n") + f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") + f.write(" # ------------------------------------------------------------- \n") + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + + + if static_limit : + print(" ") + print(" Results printed in "+filename_sp+'_static.dat') + print(" ") + else: + print(" ") + print(" Results printed in "+filename_sp+'_[smear].dat') + print(" ") + + return 0 From 94112bc6b12cd67c86beed25339973f6442cfeb9 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 5 Jul 2023 15:20:10 +0200 Subject: [PATCH 153/204] Fix if...else --- cellconstructor/Spectral.py | 40 ++++++++++++++++++------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 67a0600a..023ebd0e 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1370,27 +1370,27 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,0])) f.write("\n") # - else: + else: + # + for ism in range(nsm): # - for ism in range(nsm): - # - #name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() - name="{:6.1f}".format(smear_cm[ism]).strip() - # - filename_new=filename_sp+'_'+name+'.dat' - if iq == 0: - with open(filename_new,'w') as f: - f.write(" # ------------------------------------------------------------- \n") - f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") - f.write(" # ------------------------------------------------------------- \n") - for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) - f.write("\n") - else: - with open(filename_new,'a') as f: - for ie, ene in enumerate(energies_cm): - f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) - f.write("\n") + #name="{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + name="{:6.1f}".format(smear_cm[ism]).strip() + # + filename_new=filename_sp+'_'+name+'.dat' + if iq == 0: + with open(filename_new,'w') as f: + f.write(" # ------------------------------------------------------------- \n") + f.write(" # len (2pi/Angstrom), energy (cm-1), spectral function (1/cm-1) \n") + f.write(" # ------------------------------------------------------------- \n") + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") + else: + with open(filename_new,'a') as f: + for ie, ene in enumerate(energies_cm): + f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) + f.write("\n") if static_limit : From 593bee4d6ef8d9a5b08f96e8d9c436f3e5f02dc7 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 5 Jul 2023 15:25:58 +0200 Subject: [PATCH 154/204] Fix print location --- cellconstructor/Spectral.py | 23 +++++++++++------------ 1 file changed, 11 insertions(+), 12 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 023ebd0e..45e38d3d 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1329,11 +1329,19 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): - print(" ") - print(" Results printed in "+filename_sp+'_[id_smear]_[smear].dat') - print(" ") + if static_limit : + print(" ") + print(" Results printed in "+filename_sp+'_static.dat') + print(" ") + else: + print(" ") + print(" Results printed in "+filename_sp+'_[smear].dat') + print(" ") output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + + + def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3,k_grid,smear_id, smear, energies, energies_cm, T,static_limit, notransl , diag_approx,nsm,smear_id_cm,smear_cm,filename_sp , @@ -1393,15 +1401,6 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 f.write("\n") - if static_limit : - print(" ") - print(" Results printed in "+filename_sp+'_static.dat') - print(" ") - else: - print(" ") - print(" Results printed in "+filename_sp+'_[smear].dat') - print(" ") - return 0 From 5c9f745e7f31bf2730a0228c937193534c299ce5 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 5 Jul 2023 15:26:17 +0200 Subject: [PATCH 155/204] Clean a bit --- cellconstructor/Spectral.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 45e38d3d..9297dff7 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1399,9 +1399,6 @@ def work_full_dynamic_correction_along_path_multiprocessing(iq,q,tensor2,tensor3 for ie, ene in enumerate(energies_cm): f.write("{:>10.6f}\t{:>11.7f}\t{:>11.7f}\n".format(x_length[iq],ene,spectralf[ie,ism])) f.write("\n") - - - return 0 From 7050cac4bcb762a27c0a7fb9b4ac87cdb0677d6c Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 5 Jul 2023 16:45:40 +0200 Subject: [PATCH 156/204] Update the version to 1.4 Introduce the possibility to get w_q and pols_q within the same DiagonalizeSupercell function --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index e564478f..2d0fdbd7 100644 --- a/setup.py +++ b/setup.py @@ -72,7 +72,7 @@ setup( name = "CellConstructor", - version = "1.3.2", + version = "1.4.0", description = "Python utilities that is interfaced with ASE for atomic crystal analysis", author = "Lorenzo Monacelli", url = "https://github.com/mesonepigreco/CellConstructor", From 0c4c077d938b0d64b3ff298b47cfb32314e717af Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 6 Jul 2023 14:28:21 +0200 Subject: [PATCH 157/204] Converting from compact phonopy 3rd order FC to SSCHA should work now --- cellconstructor/Methods.py | 86 ++++++++++++++++++++++---------------- 1 file changed, 49 insertions(+), 37 deletions(-) diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index ccfe7a8f..60a11878 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -31,6 +31,7 @@ __PHONOPY=False try: import phonopy + import phono3py from phono3py.phonon3.fc3 import set_permutation_symmetry_compact_fc3, set_permutation_symmetry_fc3, set_translational_invariance_compact_fc3, set_translational_invariance_fc3, cutoff_fc3_by_zero, distribute_fc3 from phono3py.phonon3.dataset import get_displacements_and_forces_fc3 from phonopy.harmonic.force_constants import compact_fc_to_full_fc @@ -1906,24 +1907,24 @@ def gradient(x): raise ValueError("Error, the minimization problem was not solved correctly") return None - # Check if two vectors are same if we account for periodic boundary conditions - def same_vectors(vec1, vec2, cell): - rvec1 = np.dot(vec1, cell) - rvec2 = np.dot(vec2, cell) - if(np.linalg.norm(rvec1 - rvec2) < 1.0-6): - return True - else: - same = False - for ix in range(-1,2): - if(not same): - for iy in range(-1,2): - if(not same): - for iz in range(-1,2): - rvec3 = rvec2 + np.array([ix,iy,iz]) - if(np.linalg.norm(rvec1 - rvec3) < 1.0-6): - same = True - break - return same +# Check if two vectors are same if we account for periodic boundary conditions +def same_vectors(vec1, vec2, cell): + rvec1 = np.dot(vec1, cell) + rvec2 = np.dot(vec2, cell) + if(np.linalg.norm(rvec1 - rvec2) < 1.0-6): + return True + else: + same = False + for ix in range(-1,2): + if(not same): + for iy in range(-1,2): + if(not same): + for iz in range(-1,2): + rvec3 = rvec2 + np.array([ix,iy,iz]) + if(np.linalg.norm(rvec1 - rvec3) < 1.0-6): + same = True + break + return same # Rewrite phonopy force constants to a format identical to CC.ForceTensor one # Better use sscha_phonons_from_phonopy ! @@ -2039,6 +2040,35 @@ def sscha_phonons_from_phonopy(phonon): return dyn +def compact_fc3_to_full_fc3_phonopy(tc): + + dymmy_fc3 = tc.fc3.copy() + tc.generate_displacements() + supercells = tc.supercells_with_displacements + #fcart_dummy = [] + #for isup in range(len(supercells)): + # fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) + #tc.forces = fcart_dummy + #disps, _ = get_displacements_and_forces_fc3(tc.dataset) + first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) + s2p_map = tc.primitive.s2p_map + p2s_map = tc.primitive.p2s_map + p2p_map = tc.primitive.p2p_map + s2compact = np.arange(len(s2p_map), dtype=int) + for i in first_disp_atoms: + assert i in p2s_map + #target_atoms = [i for i in p2s_map if i not in first_disp_atoms] + rotations = tc.symmetry.symmetry_operations["rotations"] + permutations = tc.symmetry.atomic_permutations + shape = list(np.shape(tc.fc3)) + shape[0] = shape[1] + tc.fc3 = np.zeros(shape, dtype = float) + for iat in range(len(dymmy_fc3)): + tc.fc3[p2s_map[iat]] = dymmy_fc3[iat] + target_atoms = np.arange(len(s2p_map), dtype=int).tolist() + for i in range(len(p2s_map)): + target_atoms.remove(p2s_map[i]) + distribute_fc3(tc.fc3, p2s_map, target_atoms, tc.supercell.cell.T, rotations, permutations, s2compact, verbose=True) # Get ForceTensor.Tensor3 from Phono3py object def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): @@ -2051,25 +2081,7 @@ def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): sc_nat = supercell.N_atoms if(uc_nat in tc.fc3.shape[0:3]): print('Compact forceconstants.') - tc.generate_displacements() - supercells = tc.supercells_with_displacements - tc.fc3 = force_constants_3rd_order - fcart_dummy = [] - for isup in range(len(supercells)): - fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) - tc.forces = fcart_dummy - disps, _ = get_displacements_and_forces_fc3(tc.dataset) - first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) - s2p_map = tc.primitive.s2p_map - p2s_map = tc.primitive.p2s_map - p2p_map = tc.primitive.p2p_map - s2compact = np.array([p2p_map[i] for i in s2p_map], dtype="int_") - for i in first_disp_atoms: - assert i in p2s_map - target_atoms = [i for i in p2s_map if i not in first_disp_atoms] - rotations = tc.symmetry.symmetry_operations["rotations"] - permutations = tc.symmetry.atomic_permutations - distribute_fc3(tc.fc3, first_disp_atoms, target_atoms, phonon.supercell.cell.T, rotations, permutations, s2compact, verbose=False) + compact_fc3_to_full_fc3_phonopy(tc) supercell_matrix = (np.diag(tc.supercell_matrix).astype(int)).tolist() supercell_structure = unitcell.generate_supercell(supercell_matrix) From 3b4954d2312280c4bf3f2230a6df6edda128fbf3 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 6 Jul 2023 14:37:02 +0200 Subject: [PATCH 158/204] Converting from compact phonopy 3rd order FC to SSCHA should work now --- cellconstructor/Methods.py | 93 ++++++++++++++++++++++++++------------ 1 file changed, 64 insertions(+), 29 deletions(-) diff --git a/cellconstructor/Methods.py b/cellconstructor/Methods.py index 60a11878..ec02c724 100644 --- a/cellconstructor/Methods.py +++ b/cellconstructor/Methods.py @@ -2006,6 +2006,11 @@ def get_sscha_structure_from_phonopy(phatoms): # Get Cellconstructor.Phonons from Phonopy object def sscha_phonons_from_phonopy(phonon): + """ + Get Phonons object from phonopy object. + + """ + if(not __PHONOPY): raise RuntimeError('Phonopy and phono3py are needed for this routine!') sscha_structure = get_sscha_structure_from_phonopy(phonon.primitive) # get structure @@ -2042,36 +2047,48 @@ def sscha_phonons_from_phonopy(phonon): def compact_fc3_to_full_fc3_phonopy(tc): - dymmy_fc3 = tc.fc3.copy() - tc.generate_displacements() - supercells = tc.supercells_with_displacements - #fcart_dummy = [] - #for isup in range(len(supercells)): - # fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) - #tc.forces = fcart_dummy - #disps, _ = get_displacements_and_forces_fc3(tc.dataset) - first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) - s2p_map = tc.primitive.s2p_map - p2s_map = tc.primitive.p2s_map - p2p_map = tc.primitive.p2p_map - s2compact = np.arange(len(s2p_map), dtype=int) - for i in first_disp_atoms: - assert i in p2s_map - #target_atoms = [i for i in p2s_map if i not in first_disp_atoms] - rotations = tc.symmetry.symmetry_operations["rotations"] - permutations = tc.symmetry.atomic_permutations - shape = list(np.shape(tc.fc3)) - shape[0] = shape[1] - tc.fc3 = np.zeros(shape, dtype = float) - for iat in range(len(dymmy_fc3)): - tc.fc3[p2s_map[iat]] = dymmy_fc3[iat] - target_atoms = np.arange(len(s2p_map), dtype=int).tolist() - for i in range(len(p2s_map)): - target_atoms.remove(p2s_map[i]) - distribute_fc3(tc.fc3, p2s_map, target_atoms, tc.supercell.cell.T, rotations, permutations, s2compact, verbose=True) - -# Get ForceTensor.Tensor3 from Phono3py object + """ + + Convert from compact to full format of phono3py 3rd force constants + + """ + + dymmy_fc3 = tc.fc3.copy() + tc.generate_displacements() + supercells = tc.supercells_with_displacements + #fcart_dummy = [] + #for isup in range(len(supercells)): + # fcart_dummy.append(np.zeros_like(supercells[isup].scaled_positions)) + #tc.forces = fcart_dummy + #disps, _ = get_displacements_and_forces_fc3(tc.dataset) + first_disp_atoms = np.unique([x["number"] for x in tc.dataset["first_atoms"]]) + s2p_map = tc.primitive.s2p_map + p2s_map = tc.primitive.p2s_map + p2p_map = tc.primitive.p2p_map + s2compact = np.arange(len(s2p_map), dtype=int) + for i in first_disp_atoms: + assert i in p2s_map + #target_atoms = [i for i in p2s_map if i not in first_disp_atoms] + rotations = tc.symmetry.symmetry_operations["rotations"] + permutations = tc.symmetry.atomic_permutations + shape = list(np.shape(tc.fc3)) + shape[0] = shape[1] + tc.fc3 = np.zeros(shape, dtype = float) + for iat in range(len(dymmy_fc3)): + tc.fc3[p2s_map[iat]] = dymmy_fc3[iat] + target_atoms = np.arange(len(s2p_map), dtype=int).tolist() + for i in range(len(p2s_map)): + target_atoms.remove(p2s_map[i]) + distribute_fc3(tc.fc3, p2s_map, target_atoms, tc.supercell.cell.T, rotations, permutations, s2compact, verbose=True) + def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): + + """ + Get 3rd order force constants in SSCHA format from phono3py object. + + tc : Phono3py object which contains 3rd order force constants + + """ if(not __PHONOPY): raise RuntimeError('Phonopy and phono3py are needed for this routine!') @@ -2128,6 +2145,15 @@ def phonopy_fc3_to_tensor3(tc, apply_symmetries = True): def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): + """ + + Generate 2nd order forceconstants in phono3py format from SSCHA ForceTensor2 object. + + SSCHA_tensor : SSCHA Tensor2 object + phonon : Phonopy object that provides structure and additional routines (should have the same supercell as the one used in generating SSCHA tensor) + + """ + if(not __PHONOPY): raise RuntimeError('Phonopy and phono3py are needed for this routine!') SSCHA_force_constants = np.array(SSCHA_tensor.tensor.copy()) @@ -2163,6 +2189,15 @@ def tensor2_to_phonopy_fc2(SSCHA_tensor, phonon): def tensor3_to_phonopy_fc3(SSCHA_tensor, phonon): + """ + + Generate 3rd order forceconstants in phono3py format from SSCHA ForceTensor3 object. + + SSCHA_tensor : SSCHA Tensor3 object + phonon : Phonopy object that provides structure and additional routines (should have the same supercell as the one used in generating SSCHA tensor) + + """ + if(not __PHONOPY): raise RuntimeError('Phonopy and phono3py are needed for this routine!') From d3594bf0c08c79820f4bf8e840f42101cb541a99 Mon Sep 17 00:00:00 2001 From: bastonero Date: Thu, 13 Jul 2023 12:58:22 +0000 Subject: [PATCH 159/204] `Settings`: fix compatibility bug with python 3.x The function `inspect.getargspec` was deprecated from python v3.x, making the test to fail; see [here](https://github.com/pytorch/pytorch/issues/15344) for a more complete description. A `.gitignore` file is also added to help development. --- .gitignore | 117 +++++++++++++++++++++++++++++++++++- cellconstructor/Settings.py | 12 +++- 2 files changed, 126 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 761dad5b..f5e7fae2 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,116 @@ +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +tmp_dyn* + +# C extensions +*.so + +# Distribution / packaging +.Python +env/ build/ -files.txt -install.log +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg + +# Dev +.vscode +.history/ + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +.hypothesis/ +.pytest_cache + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# SageMath parsed files +*.sage.py + +# dotenv +.env + +# virtualenv +.venv +venv/ +ENV/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ + +*~ +.DS_Store +.idea +submit_test/ +# Autogenerated API docs +docs/* +tox.ini diff --git a/cellconstructor/Settings.py b/cellconstructor/Settings.py index 929cb210..e7d05aed 100644 --- a/cellconstructor/Settings.py +++ b/cellconstructor/Settings.py @@ -5,6 +5,8 @@ import numpy as np import time import inspect +import sys + # The parallelization setup __PARALLEL_TYPE__ = "serial" @@ -230,7 +232,15 @@ def GoParallel(function, list_of_inputs, reduce_op = None, timer=None): kwargs = {} # Check if function accepts a timer cmp_timer = None - if "timer" in inspect.getargspec(function).args and timer is not None: + + major_version = sys.version_info.major + minor_version = sys.version_info.minor + if major_version == 2: + func = inspect.getargspec + if major_version == 3: + func = inspect.getfullargspec + + if "timer" in func(function).args and timer is not None: cmp_timer = timer.spawn_child() kwargs["timer"] = cmp_timer From 18d45e780ef4d5f077a1b70264b9c9a5b39508e3 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 24 Jul 2023 12:02:21 +0200 Subject: [PATCH 160/204] Added a new function to split the ensemble --- cellconstructor/Settings.py | 31 +++++++++++++++++++++++++++++++ 1 file changed, 31 insertions(+) diff --git a/cellconstructor/Settings.py b/cellconstructor/Settings.py index 929cb210..65a69a66 100644 --- a/cellconstructor/Settings.py +++ b/cellconstructor/Settings.py @@ -155,6 +155,37 @@ def GetNProc(): return mpi4py.MPI.COMM_WORLD.Get_size() return __NPROC__ + +def split_configurations(n_configs): + """ + Return the range of configurations that each process must be compute. + The argument returned can directly go in the GoParallel function. + + Parameters + ---------- + n_configs : int + The total number of configurations to be computed + + Returns + ------- + list_of_inputs : list + A list of tuples (start, end) that specify the range of configurations + """ + + nproc = GetNProc() + list_of_inputs = [] + index = 0 + for i in range(nproc): + start_config = index + index += self.N // nproc + if i < self.N % nproc: + index += 1 + end_config = index + + list_of_inputs.append( (start_config, end_config) ) + + return list_of_inputs + def GoParallel(function, list_of_inputs, reduce_op = None, timer=None): """ From d58c173c5ce4f176e1fa58ad8377f67eb3182748 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 24 Jul 2023 12:26:51 +0200 Subject: [PATCH 161/204] Fixed a small bug in the split configurations --- cellconstructor/Settings.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/Settings.py b/cellconstructor/Settings.py index 65a69a66..4553ed41 100644 --- a/cellconstructor/Settings.py +++ b/cellconstructor/Settings.py @@ -177,8 +177,8 @@ def split_configurations(n_configs): index = 0 for i in range(nproc): start_config = index - index += self.N // nproc - if i < self.N % nproc: + index += n_configs // nproc + if i < n_configs % nproc: index += 1 end_config = index From 10b50307b7368a2908792b9ad5a81271c94a822f Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 24 Jul 2023 12:35:19 +0200 Subject: [PATCH 162/204] Added dipole-dipole corrections for phonon frequencies. Added AC conductivity calculation. --- FModules/eff_charge_interp.f90 | 315 ++++++++++++++++++++++--- FModules/get_lf.f90 | 71 ++++-- cellconstructor/ThermalConductivity.py | 212 ++++++++++++++++- 3 files changed, 531 insertions(+), 67 deletions(-) diff --git a/FModules/eff_charge_interp.f90 b/FModules/eff_charge_interp.f90 index 7d001c66..8b6631c1 100644 --- a/FModules/eff_charge_interp.f90 +++ b/FModules/eff_charge_interp.f90 @@ -45,39 +45,39 @@ subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,alat,loto_2d,si alph= 1.0d0 geg = gmax*alph*4.0d0 - ! print *, "" - ! print *, "[RGD_BLK] Q = ", q - ! print *, "[RGD_BLK] NAT:", nat - ! print *, "[RGD_BLK] OMEGA:", omega - ! print *, "[RGD_BLK] ZEU:" - ! do i = 1, nat - ! do j = 1, 3 - ! print *, zeu(:, j, i) - ! enddo - ! end do - ! print *, "[RGD_BLK] ALAT:", alat - ! print *, "[RGD_BLK] BG:" - ! do i = 1, 3 - ! print *, bg(:, i) - ! end do - ! print *, "[RGD_BLK] TAU:" - ! do i = 1, nat - ! print *, tau(:, i) - ! end do - - ! print *, "[RGD_BLK] EPSIL:" - ! do i = 1, 3 - ! print *, epsil(:, i) - ! end do + !print *, "" + !print *, "[RGD_BLK] Q = ", q + !print *, "[RGD_BLK] NAT:", nat + !print *, "[RGD_BLK] OMEGA:", omega + !print *, "[RGD_BLK] ZEU:" + !do i = 1, nat + ! do j = 1, 3 + ! print *, zeu(:, j, i) + ! enddo + !end do + !print *, "[RGD_BLK] ALAT:", alat + !print *, "[RGD_BLK] BG:" + !do i = 1, 3 + ! print *, bg(:, i) + !end do + !print *, "[RGD_BLK] TAU:" + !do i = 1, nat + ! print *, tau(:, i) + !end do + + !print *, "[RGD_BLK] EPSIL:" + !do i = 1, 3 + ! print *, epsil(:, i) + !end do - ! print *, "[RGD_BLK] DYN:" - ! do na = 1, nat - ! do nb = 1, nat - ! do i = 1, 3 - ! print *, dyn(:, i, na, nb) - ! end do - ! end do - ! end do + !print *, "[RGD_BLK] DYN:" + !do na = 1, nat + ! do nb = 1, nat + ! do i = 1, 3 + ! print *, dyn(:, i, na, nb) + ! end do + ! end do + !end do ! Silicon alat_new = 10.0d0 @@ -249,6 +249,255 @@ subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,alat,loto_2d,si end subroutine rgd_blk +subroutine rgd_blk_diff_phase_conv (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,alat,loto_2d,sign) + !----------------------------------------------------------------------- + ! compute the rigid-ion (long-range) term for q + ! The long-range term used here, to be added to or subtracted from the + ! dynamical matrices, is exactly the same of the formula introduced in: + ! X. Gonze et al, PRB 50. 13035 (1994) . Only the G-space term is + ! implemented: the Ewald parameter alpha must be large enough to + ! have negligible r-space contribution + ! + use kinds, only: dp + use constants, only: pi,tpi, fpi, e2 + implicit none + integer :: nr1, nr2, nr3 ! FFT grid + integer :: nat ! number of atoms + complex(DP) :: dyn(3,3,nat,nat) ! dynamical matrix + real(DP) & + q(3), &! q-vector + tau(3,nat), &! atomic positions + epsil(3,3), &! dielectric constant tensor + zeu(3,3,nat), &! effective charges tensor + at(3,3), &! direct lattice basis vectors + bg(3,3), &! reciprocal lattice basis vectors + omega, &! unit cell volume + alat, &! cell dimension units + sign ! sign=+/-1.0 ==> add/subtract rigid-ion term + logical :: loto_2d ! 2D LOTO correction + ! + ! local variables + ! + real(DP):: geg, gp2, r ! , For 2d loto: gp2, r + integer :: na,nb, i,j, m1, m2, m3 + integer :: nr1x, nr2x, nr3x + real(DP) :: alph, fac,g1,g2,g3, facgd, arg, gmax, alat_new + real(DP) :: zag(3),zbg(3),zcg(3), fnat(3), reff(2,2) + real :: time1, time2 + complex(dp) :: facg + ! + ! alph is the Ewald parameter, geg is an estimate of G^2 + ! such that the G-space sum is convergent for that alph + ! very rough estimate: geg/4/alph > gmax = 14 + ! (exp (-14) = 10^-6) + ! + call cpu_time(time1) + gmax= 14.d0 + alph= 1.0d0 + geg = gmax*alph*4.0d0 + + !print *, "" + !print *, "[RGD_BLK] Q = ", q + !print *, "[RGD_BLK] NAT:", nat + !print *, "[RGD_BLK] OMEGA:", omega + !print *, "[RGD_BLK] ZEU:" + !do i = 1, nat + ! do j = 1, 3 + ! print *, zeu(:, j, i) + ! enddo + !end do + !print *, "[RGD_BLK] ALAT:", alat + !print *, "[RGD_BLK] BG:" + !do i = 1, 3 + ! print *, bg(:, i) + !end do + !print *, "[RGD_BLK] TAU:" + !do i = 1, nat + ! print *, tau(:, i) + !end do + + !print *, "[RGD_BLK] EPSIL:" + !do i = 1, 3 + ! print *, epsil(:, i) + !end do + + !print *, "[RGD_BLK] DYN:" + !do na = 1, nat + ! do nb = 1, nat + ! do i = 1, 3 + ! print *, dyn(:, i, na, nb) + ! end do + ! end do + !end do + + ! Silicon + alat_new = 10.0d0 + + + ! Estimate of nr1x,nr2x,nr3x generating all vectors up to G^2 < geg + ! Only for dimensions where periodicity is present, e.g. if nr1=1 + ! and nr2=1, then the G-vectors run along nr3 only. + ! (useful if system is in vacuum, e.g. 1D or 2D) + ! + if (nr1 == 1) then + nr1x=0 + else + nr1x = int ( sqrt (geg) / & + (sqrt (bg (1, 1) **2 + bg (2, 1) **2 + bg (3, 1) **2) )) + 1 + endif + if (nr2 == 1) then + nr2x=0 + else + nr2x = int ( sqrt (geg) / & + ( sqrt (bg (1, 2) **2 + bg (2, 2) **2 + bg (3, 2) **2) )) + 1 + endif + if (nr3 == 1) then + nr3x=0 + else + nr3x = int ( sqrt (geg) / & + (sqrt (bg (1, 3) **2 + bg (2, 3) **2 + bg (3, 3) **2) )) + 1 + endif + ! + + !print *, "[RGD_BLK] integration grid:", nr1x, nr2x, nr3x + if (abs(sign) /= 1.0_DP) & + call errore ('rgd_blk',' wrong value for sign ',1) + ! + IF (loto_2d) THEN + fac = sign*e2*fpi/omega*0.5d0*alat/bg(3,3) + reff=0.0d0 + DO i=1,2 + DO j=1,2 + reff(i,j)=epsil(i,j)*0.5d0*tpi/bg(3,3) ! (eps)*c/2 in 2pi/a units + ENDDO + ENDDO + DO i=1,2 + reff(i,i)=reff(i,i)-0.5d0*tpi/bg(3,3) ! (-1)*c/2 in 2pi/a units + ENDDO + ELSE + fac = sign*e2*fpi/omega + ENDIF + do m1 = -nr1x,nr1x + do m2 = -nr2x,nr2x + do m3 = -nr3x,nr3x + ! + g1 = m1*bg(1,1) + m2*bg(1,2) + m3*bg(1,3) + g2 = m1*bg(2,1) + m2*bg(2,2) + m3*bg(2,3) + g3 = m1*bg(3,1) + m2*bg(3,2) + m3*bg(3,3) + ! + IF (loto_2d) THEN + geg = g1**2 + g2**2 + g3**2 + r=0.0d0 + gp2=g1**2+g2**2 + IF (gp2>1.0d-8) THEN + r=g1*reff(1,1)*g1+g1*reff(1,2)*g2+g2*reff(2,1)*g1+g2*reff(2,2)*g2 + r=r/gp2 + ENDIF + ELSE + geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & + g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & + g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) + ENDIF + ! + if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then + ! + IF (loto_2d) THEN + facgd = fac*exp(-geg/alph/4.0d0)/SQRT(geg)/(1.0+r*SQRT(geg)) + ELSE + facgd = fac*exp(-geg/alph/4.0d0)/geg + ENDIF + ! + do na = 1,nat + zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) + fnat(:) = 0.d0 + do nb = 1,nat + arg = -2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ & + g2 * (tau(2,na)-tau(2,nb))+ & + g3 * (tau(3,na)-tau(3,nb))) + zcg(:) = g1*zeu(1,:,nb) + g2*zeu(2,:,nb) + g3*zeu(3,:,nb) + fnat(:) = fnat(:) + zcg(:)*cos(arg) + end do + do j=1,3 + do i=1,3 + dyn(i,j,na,na) = dyn(i,j,na,na) - facgd * & + zag(i) * fnat(j) + end do + end do + end do + end if + ! + g1 = g1 +q(1) + g2 = g2 +q(2) + g3 = g3 +q(3) + ! + IF (loto_2d) THEN + geg = g1**2+g2**2+g3**2 + r=0.0d0 + gp2=g1**2+g2**2 + IF (gp2>1.0d-8) THEN + r=g1*reff(1,1)*g1+g1*reff(1,2)*g2+g2*reff(2,1)*g1+g2*reff(2,2)*g2 + r=r/gp2 + ENDIF + ELSE + geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & + g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & + g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) + ENDIF + ! + if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then + ! + IF (loto_2d) THEN + facgd = fac*exp(-geg/alph/4.0d0)/SQRT(geg)/(1.0+r*SQRT(geg)) + ELSE + facgd = fac*exp(-geg/alph/4.0d0)/geg + ENDIF + ! + do nb = 1,nat + zbg(:)=g1*zeu(1,:,nb)+g2*zeu(2,:,nb)+g3*zeu(3,:,nb) + do na = 1,nat + zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) + arg = -2.d0*pi* ((g1 - q(1)) * (tau(1,na)-tau(1,nb))+ & + (g2 - q(2)) * (tau(2,na)-tau(2,nb))+ & + (g3 - q(3)) * (tau(3,na)-tau(3,nb))) + ! + facg = facgd * CMPLX(cos(arg),sin(arg),kind=DP) + do j=1,3 + do i=1,3 + dyn(i,j,na,nb) = dyn(i,j,na,nb) + facg * & + zag(i) * zbg(j) + end do + end do + end do + end do + end if + end do + end do + end do + +! call cpu_time(time2) +! print *, "Elapsed time in rgd_blk: ", time2 - time1 + + +! print *, "" +! print *, "[RGD_BLK] DYN FINAL:" +! do na = 1, nat +! do nb = 1, nat +! do i = 1, 3 +! print *, dyn(:, i, na, nb) +! end do +! end do +! end do + +! print *, "" +! print *, "" +! print *, "----------------------------------------------------" + + + + ! + return + ! + end subroutine rgd_blk_diff_phase_conv ! subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,alat,loto_2d,sign) ! !----------------------------------------------------------------------- @@ -598,4 +847,4 @@ SUBROUTINE trasl( phid, phiq, nq, nr1, nr2, nr3, nat, m1, m2, m3 ) ! RETURN END SUBROUTINE trasl - \ No newline at end of file + diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index cc8055a7..35364227 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -886,7 +886,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc complex(kind=DP), dimension(3*nat) :: selfnrg complex(kind=DP), dimension(3*nat,3*nat) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 ! complex(kind=DP), dimension(3*nat, 3*nat, 3*nat) :: ifc3, d3, d3_pols - complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols, intermediate logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas @@ -906,13 +906,14 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc !$OMP PARALLEL DO IF(parallelize) DEFAULT(NONE) & !$OMP PRIVATE(i,j,k,i1,j1,k1, jqpt, ifc3, d3, d3_pols, kpt, mkpt, mkpt_r, is_k_gamma, is_mk_mq_gamma, w2_k, w2_mk_mq, & !$OMP w_k, w_mk_mq, pols_k, pols_mk_mq, pols_k2, pols_mk_mq2, iat, jat, kat, freqs_array, if_gammas, & - !$OMP is_k_neg, is_mk_mq_neg, selfnrg) & + !$OMP is_k_neg, is_mk_mq_neg, selfnrg, intermediate) & !$OMP SHARED(nqpt, nat, fc3, r3_2, r3_3, pos, nfc2, nfc3, masses, fc2, smear, T, weights, qgrid, qpt, kprim, is_q_gamma, & !$OMP r2_2, w_q, pols_q, mass_array, gaussian, classical, ikprim) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt ! print*, jqpt allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) + allocate(intermediate(3*nat, 3*nat, 3*nat)) is_k_neg = .False. is_mk_mq_neg = .False. ifc3(:,:,:) = complex(0.0_DP, 0.0_DP) @@ -954,11 +955,19 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc d3 = ifc3*mass_array - do i = 1, 3*nat - do i1 = 1, 3*nat - d3_pols(:,:,i) = d3_pols(:,:,i) + & - matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !do i = 1, 3*nat + !do i1 = 1, 3*nat + ! d3_pols(:,:,i) = d3_pols(:,:,i) + & + ! matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !enddo + !enddo + intermediate = complex(0.0_DP, 0.0_DP) + do i=1,3*nat + intermediate(:,:,i) = matmul(matmul(transpose(pols_q), d3(:,:,i)), pols_k) enddo + + do i1=1,3*nat + d3_pols(:,i1,:) = matmul(intermediate(:,i1,:), pols_mk_mq) enddo freqs_array(:, 1) = w_q @@ -974,7 +983,7 @@ subroutine calculate_self_energy_LA(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc freqs_array, if_gammas, d3_pols, 3*nat, gaussian, classical, selfnrg) self_energy = self_energy + selfnrg*dble(weights(jqpt)) endif - deallocate(ifc3, d3, d3_pols) + deallocate(ifc3, d3, d3_pols, intermediate) enddo !$OMP END PARALLEL DO @@ -1018,7 +1027,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 !complex(kind=DP), dimension(ne, 3*nat) :: selfnrg complex(kind=DP), allocatable, dimension(:, :) :: selfnrg complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 - complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols, intermediate logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas @@ -1039,7 +1048,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, pols_k2, w2_mk_mq, pols_mk_mq, pols_mk_mq2,& - !$OMP is_k_gamma, is_mk_mq_gamma, & + !$OMP is_k_gamma, is_mk_mq_gamma, intermediate, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & @@ -1047,6 +1056,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 do jqpt = 1, nqpt ! print*, jqpt allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) + allocate(intermediate(3*nat, 3*nat, 3*nat)) allocate(selfnrg(ne, 3*nat)) allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) allocate(pols_k2(3*nat,3*nat), pols_mk_mq2(3*nat,3*nat)) @@ -1108,12 +1118,22 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 enddo enddo - do i = 1, 3*nat - do i1 = 1, 3*nat - d3_pols(:,:,i) = d3_pols(:,:,i) + & - matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !do i = 1, 3*nat + !do i1 = 1, 3*nat + ! d3_pols(:,:,i) = d3_pols(:,:,i) + & + ! matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !enddo + !enddo + + intermediate = complex(0.0_DP, 0.0_DP) + do i=1,3*nat + intermediate(:,:,i) = matmul(matmul(transpose(pols_q), d3(:,:,i)), pols_k) enddo + + do i1=1,3*nat + d3_pols(:,i1,:) = matmul(intermediate(:,i1,:), pols_mk_mq) enddo + ! print*, 'Got d3pols' freqs_array(:, 1) = w_q @@ -1133,7 +1153,7 @@ subroutine calculate_self_energy_P(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, nfc2 print*, 'NaN for jqpt', jqpt endif deallocate(ifc3, d3, d3_pols, selfnrg) - deallocate(pols_k, pols_mk_mq) + deallocate(pols_k, pols_mk_mq, intermediate) deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) @@ -1184,7 +1204,7 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n real(kind=DP), allocatable, dimension(:, :, :) :: mass_array complex(kind=DP), allocatable, dimension(:, :, :) :: selfnrg complex(kind=DP), allocatable,dimension(:,:) :: pols_k, pols_mk_mq, pols_k2, pols_mk_mq2 - complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols + complex(kind=DP), allocatable, dimension(:, :, :) :: ifc3, d3, d3_pols, intermediate logical :: is_k_gamma, is_mk_mq_gamma, is_k_neg, is_mk_mq_neg logical, dimension(3) :: if_gammas @@ -1194,13 +1214,14 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n !$OMP PARALLEL DO IF(parallelize) & !$OMP DEFAULT(NONE) & !$OMP PRIVATE(jqpt, ifc3, d3, d3_pols, kpt, mkpt, w2_k, pols_k, pols_k2, w2_mk_mq, pols_mk_mq, pols_mk_mq2,& - !$OMP is_k_gamma, is_mk_mq_gamma, & + !$OMP is_k_gamma, is_mk_mq_gamma, intermediate, & !$OMP is_k_neg, is_mk_mq_neg, w_k, w_mk_mq, i,j,k,i1,j1,k1,iat,jat,kat, freqs_array, if_gammas, selfnrg) & !$OMP SHARED(nqpt, qgrid, fc3, r3_2, r3_3, pos, qpt, nfc3, nat, nfc2, fc2, r2_2, masses, is_q_gamma, smear, & !$OMP T, energies, ne, w_q, pols_q,weights, kprim, gaussian, classical) & !$OMP REDUCTION(+:self_energy) do jqpt = 1, nqpt !print*, jqpt + allocate(intermediate(3*nat, 3*nat, 3*nat)) allocate(ifc3(3*nat, 3*nat, 3*nat), d3(3*nat, 3*nat, 3*nat), d3_pols(3*nat, 3*nat, 3*nat)) allocate(selfnrg(ne, 3*nat, 3*nat)) allocate(pols_k(3*nat,3*nat), pols_mk_mq(3*nat,3*nat)) @@ -1263,11 +1284,19 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n enddo enddo - do i = 1, 3*nat - do i1 = 1, 3*nat - d3_pols(:,:,i) = d3_pols(:,:,i) + & - matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !do i = 1, 3*nat + !do i1 = 1, 3*nat + ! d3_pols(:,:,i) = d3_pols(:,:,i) + & + ! matmul(matmul(transpose(pols_q), d3(:,:,i1)), pols_k)*pols_mk_mq(i1,i) + !enddo + !enddo + intermediate = complex(0.0_DP, 0.0_DP) + do i=1,3*nat + intermediate(:,:,i) = matmul(matmul(transpose(pols_q), d3(:,:,i)), pols_k) enddo + + do i1=1,3*nat + d3_pols(:,i1,:) = matmul(intermediate(:,i1,:), pols_mk_mq) enddo freqs_array(:, 1) = w_q @@ -1287,7 +1316,7 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n print*, 'NaN for jqpt', jqpt endif deallocate(ifc3, d3, d3_pols, selfnrg) - deallocate(pols_k, pols_mk_mq) + deallocate(pols_k, pols_mk_mq, intermediate) deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 1f20b0cc..a20b97a4 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -489,6 +489,8 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.scattering_grid = np.array(scattering_grid).astype(int) else: self.scattering_grid = self.kpoint_grid.copy() + if(smearing_scale == None): + smearing_scale = 1.0 self.smearing_scale = smearing_scale self.unitcell = self.dyn.structure.unit_cell #print('Primitive cell: ') @@ -1062,6 +1064,42 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(3*' ' + format(kappa[2][0], '.12e')) kappa_file.write('\n') self.kappa[tc_key] = kappa + elif(mode == 'AC'): + self.delta_omega = np.amax(self.freqs)*2.0/float(ne) + energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega + if(self.off_diag): + kappa, kappa_nondiag = self.calculate_kappa_gk_AC(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) + kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa[icart][icart][0], '.12e')) + kappa_file.write(3*' ' + format(kappa[0][1][0], '.12e')) + kappa_file.write(3*' ' + format(kappa[1][2][0], '.12e')) + kappa_file.write(3*' ' + format(kappa[2][0][0], '.12e')) + for icart in range(3): + kappa_file.write(3*' ' + format(kappa_nondiag[icart][icart][0], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[0][1][0], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[1][2][0], '.12e')) + kappa_file.write(3*' ' + format(kappa_nondiag[2][0][0], '.12e')) + kappa_file.write('\n') + self.kappa[tc_key] = kappa + with open('AC_thermal_conductivity_' + format(temperatures[itemp], '.1f'), 'w+') as outfile: + outfile.write('# Temperature = ' + format(temperatures[itemp], '.1f') + '\n') + for ien in range(np.shape(kappa)[-1]): + if(ien == 0): + outfile.write(3*' ' + format(0.0, '.12e')) + else: + outfile.write(3*' ' + format(energies[ien - 1]*SSCHA_TO_THZ, '.12e')) + for icart in range(3): + outfile.write(3*' ' + format(kappa[icart][icart][ien], '.12e')) + outfile.write(3*' ' + format(kappa[0][1][ien], '.12e')) + outfile.write(3*' ' + format(kappa[1][2][ien], '.12e')) + outfile.write(3*' ' + format(kappa[2][0][ien], '.12e')) + for icart in range(3): + outfile.write(3*' ' + format(kappa_nondiag[icart][icart][ien], '.12e')) + outfile.write(3*' ' + format(kappa_nondiag[0][1][ien], '.12e')) + outfile.write(3*' ' + format(kappa_nondiag[1][2][ien], '.12e')) + outfile.write(3*' ' + format(kappa_nondiag[2][0][ien], '.12e')) + outfile.write('\n') else: print('Can not recognize this method of calculating kappa! ') print(mode) @@ -1259,8 +1297,9 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) gvel_sum += np.outer(gvel.conj(), gvel) gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) - kappa_nondiag += integrals*self.freqs[iqpt,iband]**2*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ - gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 + #kappa_nondiag += integrals*self.freqs[iqpt,iband]**2*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ + # gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 + kappa_nondiag += integrals*self.freqs[iqpt,iband]*self.freqs[iqpt,jband]*gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 elif(self.freqs[iqpt, jband] != 0.0 and iband == jband): gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) gvel_sum = np.zeros_like(kappa_diag, dtype=complex) @@ -1286,6 +1325,104 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga ################################################################################################################################# + def calculate_kappa_gk_AC(self, temperature, write_lineshapes, energies, gauss_smearing = False): + + """ + Calculation of lattice thermal conductivity using Green-Kubo method if both diagonal and off-diagonal group velocities are available. + + temperature : temperature at which kappa should be calculated. + write_lineshapes : Boolean noting should we write phonon lineshapes on a file + energies : frequency points at which phonon lineshapes should be calculated + + """ + + ls_key = format(temperature, '.1f') + if(ls_key in self.lineshapes.keys()): + print('Lineshapes for this temperature have already been calculated. Continuing ...') + else: + self.get_lineshapes(temperature, write_lineshapes, energies, method = 'fortran', gauss_smearing = gauss_smearing) + + ne = len(energies) + exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + + kappa_diag = np.zeros((3,3, ne + 1)) + kappa_diag1 = np.zeros((3,3)) + kappa_nondiag = np.zeros_like(kappa_diag) + for istar in self.qstar: + for iqpt in istar: + for iband in range(self.nband): + if(self.freqs[iqpt, iband] != 0.0): + for jband in range(self.nband): + if(self.group_velocity_mode == 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + if(self.freqs[iqpt, jband] != 0.0 and iband != jband): + i1 = np.append(np.append(np.flip(self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)), np.zeros(1, dtype=float)), self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)) + i2 = np.append(np.append(np.flip(self.lineshapes[ls_key][iqpt, iband]/(exponents_minus - 1.0)), np.zeros(1, dtype=float)), self.lineshapes[ls_key][iqpt, iband]/(exponents_plus - 1.0)) + integrals = np.correlate(i2, i1, mode = 'full')[len(i1) - 1:len(i1) + ne ]*self.delta_omega + i3 = np.append(np.append(np.flip(energies), np.zeros(1, dtype=float)), energies) + i4 = np.divide(i2, i3, out=np.zeros_like(i2), where=i3!=0.0) + integrals += np.append(np.zeros(1, dtype=float), energies)*np.correlate(i2, i1, mode = 'full')[len(i1) - 1:len(i1) + ne ]*self.delta_omega*0.5 + #if(np.abs(np.sum(i1*i2)*self.delta_omega - integrals[0]) > np.abs(np.sum(i1*i2)*self.delta_omega)*1.0e-6): + # print(np.sum(i1*i2)*self.delta_omega, integrals[0]) + # raise RuntimeError() + #integrands_plus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 + #integrands_minus = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 + #integrals1 = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega + #if(np.abs(integrals1 - integrals[0]) > np.abs(np.sum(i1*i2)*self.delta_omega)*1.0e-6): + # print(integrals1, integrals[0]) + # raise RuntimeError() + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros_like(kappa_diag[:,:,0], dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + #kappa_nondiag += integrals*self.freqs[iqpt,iband]*self.freqs[iqpt,jband]*gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 + kappa_nondiag += np.einsum('ij,k->ijk', gvel_sum, integrals)*self.freqs[iqpt,iband]*self.freqs[iqpt,jband]*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 + elif(self.freqs[iqpt, jband] != 0.0 and iband == jband): + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros_like(kappa_diag[:,:,0], dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + i1 = np.append(np.append(np.flip(self.lineshapes[ls_key][iqpt, iband]*exponents_minus/(exponents_minus - 1.0)), np.zeros(1, dtype=float)), self.lineshapes[ls_key][iqpt, iband]*exponents_plus/(exponents_plus - 1.0)) + i2 = np.append(np.append(np.flip(self.lineshapes[ls_key][iqpt, iband]/(exponents_minus - 1.0)), np.zeros(1, dtype=float)), self.lineshapes[ls_key][iqpt, iband]/(exponents_plus - 1.0)) + integrals = np.correlate(i2, i1, mode = 'full')[len(i1)-1:len(i1) + ne]*self.delta_omega + i3 = np.append(np.append(np.flip(energies), np.zeros(1, dtype=float)), energies) + i4 = np.divide(i2, i3, out=np.zeros_like(i2), where=i3!=0.0) + integrals += np.append(np.zeros(1, dtype=float), energies)*np.correlate(i2, i1, mode = 'full')[len(i1) - 1:len(i1) + ne ]*self.delta_omega*0.5 + #integrands_plus = self.lineshapes[ls_key][iqpt, iband]**2*exponents_plus/(exponents_plus - 1.0)**2 + #integrands_minus = self.lineshapes[ls_key][iqpt, iband]**2*exponents_minus/(exponents_minus - 1.0)**2 + #integrals1 = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega + #if(np.abs(integrals1 - integrals[0]) > np.abs(integrals1)*1.0e-6): + # print(integrals1, integrals[0]) + # raise RuntimeError('1389') + #kappa_diag1 += gvel_sum*integrals1*self.freqs[iqpt][iband]**2*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 + kappa_diag += np.einsum('ij,k->ijk', gvel_sum, integrals)*self.freqs[iqpt][iband]**2*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 + #if(np.any(np.abs(kappa_diag[:,:,0] - kappa_diag1) > np.abs(kappa_diag1)*1.0e-6)): + # print(kappa_diag1, kappa_diag[:,:,0]) + # raise RuntimeError('1394') + # Here freqs[iqpt,iband] is squared instead of power of 4 because imag self-energy in SSCHA is defined as 2*freqs[iqpt,iband]*Gamma[iqpt, iband] + # Factor of 1/2 comes from the fact that we multiplied the lineshapes with 2.0 after we calculated them! + for ie in range(np.shape(kappa_diag)[-1]): + kappa_diag[:,:,ie] += kappa_diag[:,:,ie].T + kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + + for ie in range(np.shape(kappa_nondiag)[-1]): + kappa_nondiag[:,:,ie] += kappa_nondiag[:,:,ie].T + kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + + return kappa_diag, kappa_nondiag + + ################################################################################################################################# + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', mode_mixing = 'no', gauss_smearing = False): """ @@ -2374,7 +2511,7 @@ def get_group_velocity(self, q, freqs, eigvecs): for iuc in range(len(self.force_constants)): for iat in range(len(uc_positions)): for jat in range(len(uc_positions)): - ruc = -self.ruc[iuc] + uc_positions[iat] - uc_positions[jat] + ruc = -self.ruc[iuc] #+ uc_positions[iat] - uc_positions[jat] phase = np.dot(ruc, q)*2.0*np.pi auxfc[3*iat:3*(iat+1),3*jat:3*(jat+1)] += complex(0.0,1.0)*ruc[icart]*self.force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) ddynmat.append(auxfc * mm_inv_mat) @@ -2675,19 +2812,19 @@ def get_frequency_at_q(self, q): for iband in range(self.nband): if(w2_q[iband] < np.amax(w2_q)*1.0e-6): w2_q[iband] = 0.0 - if(np.any(w2_q < 0.0)): - print('At q: ') - print(q) - print(w2_q) - raise RuntimeError('SSCHA frequency imaginary. Stopping now.') - else: - w_q = np.sqrt(w2_q) + #if(np.any(w2_q < 0.0)): + # print('At q: ') + # print(q) + # print(w2_q) + # raise RuntimeError('SSCHA frequency imaginary. Stopping now.') + #else: + w_q = np.sqrt(w2_q) return w_q, pols_q ################################################################################################################################### - def get_dynamical_matrix(self, q): + def get_dynamical_matrix(self, q, q_direct = None, lo_to_splitting = True): """ @@ -2697,9 +2834,9 @@ def get_dynamical_matrix(self, q): """ + + uc_positions = self.dyn.structure.coords.copy() - #for ruc in uc_positions: - # ruc = find_minimum_vector(ruc, self.unitcell) m = np.tile(self.dyn.structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1.0 / mm_mat @@ -2710,6 +2847,12 @@ def get_dynamical_matrix(self, q): r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] phase = np.dot(r, q)*2.0*np.pi dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) + dynmat = dynmat#*mm_inv_mat + #dynmat = (dynmat + dynmat.conj().T)/2.0 + + if self.fc2.effective_charges is not None: + self.add_long_range(dynmat, q, q_direct, lo_to_splitting) + dynmat = dynmat*mm_inv_mat dynmat = (dynmat + dynmat.conj().T)/2.0 @@ -2717,6 +2860,49 @@ def get_dynamical_matrix(self, q): #################################################################################################################################### + def add_long_range(self, dynmat, q, q_direct, lo_to_splitting): + + """ + + Add long-range dipole-dipole dispersion to short-range force constant (dynmat) at wave vector (q (2.0*pi/A)). + + """ + + dynq = np.zeros((3,3,self.fc2.nat, self.fc2.nat), dtype = np.complex128, order = "F") + for i in range(self.fc2.nat): + for j in range(self.fc2.nat): + dynq[:,:, i, j] = dynmat[3*i : 3*i+3, 3*j:3*j+3] + + # Add the nonanalitic part back + QE_q = q * self.fc2.QE_alat / A_TO_BOHR + symph.rgd_blk_diff_phase_conv(0, 0, 0, dynq, QE_q, self.fc2.QE_tau, self.fc2.dielectric_tensor, self.fc2.QE_zeu, self.fc2.QE_bg, self.fc2.QE_omega, self.fc2.QE_alat, 0, +1.0, self.fc2.nat) + + # Check if the vector is gamma + if np.max(np.abs(q)) < 1e-12: + q_vect = np.zeros(3, dtype = np.double) + compute_nonanal = lo_to_splitting + if q_direct is not None: + # the - to take into account the difference between QE convension and our + if np.linalg.norm(q_direct) < 1e-8: + compute_nonanal = False + else: + q_vect[:] = -q_direct / np.sqrt(q_direct.dot(q_direct)) + else: + q_vect[:] = np.random.normal(size = 3) + q_vect /= np.sqrt(q_vect.dot(q_vect)) + + # Apply the nonanal contribution at gamma + if compute_nonanal: + QE_itau = np.arange(self.fc2.nat) + 1 + symph.nonanal(QE_itau, self.fc2.dielectric_tensor, q_vect, self.fc2.QE_zeu, self.fc2.QE_omega, dynq, self.fc2.nat, self.fc2.nat) + + # Copy in the final fc the result + for i in range(self.fc2.nat): + for j in range(self.fc2.nat): + dynmat[3*i : 3*i+3, 3*j:3*j+3] = dynq[:,:, i, j] + + #################################################################################################################################### + def get_dos(self, de = 0.1): """ From c8d6f180e255e3057b8c1ec44365192a37d0b553 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Mon, 24 Jul 2023 13:18:51 +0200 Subject: [PATCH 163/204] Now the test should also benchmark the timer module --- tests/TestFiniteDisplacementPhonons/test_au_phonons.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py index 44c49f71..342e1ce0 100644 --- a/tests/TestFiniteDisplacementPhonons/test_au_phonons.py +++ b/tests/TestFiniteDisplacementPhonons/test_au_phonons.py @@ -14,9 +14,7 @@ @pytest.mark.parametrize("supercell", [(2,2,2), (3,3,3)]) def test_phonons_finite_displacements(supercell, debug=False): """Test the phonons using finite displacements""" - timer=None - if debug: - timer = CC.Timer.Timer(active=True) + timer = CC.Timer.Timer(active=True) # Build a MgO structure using ASE atoms = ase.build.bulk('Cu', 'fcc', a=3.6) From 36d7ebaa168c1a616a712b6a28a3860fab624a05 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 24 Jul 2023 16:30:41 +0200 Subject: [PATCH 164/204] Small bug in group velocities --- cellconstructor/ThermalConductivity.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index a20b97a4..a897d42b 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -2511,7 +2511,7 @@ def get_group_velocity(self, q, freqs, eigvecs): for iuc in range(len(self.force_constants)): for iat in range(len(uc_positions)): for jat in range(len(uc_positions)): - ruc = -self.ruc[iuc] #+ uc_positions[iat] - uc_positions[jat] + ruc = -self.ruc[iuc] + uc_positions[iat] - uc_positions[jat] phase = np.dot(ruc, q)*2.0*np.pi auxfc[3*iat:3*(iat+1),3*jat:3*(jat+1)] += complex(0.0,1.0)*ruc[icart]*self.force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) ddynmat.append(auxfc * mm_inv_mat) From 4d0af44db2c882ab79126514d292b139bc45cb73 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 27 Jul 2023 14:32:04 +0200 Subject: [PATCH 165/204] Fix a bug in saving the dynamical matrix complex part --- cellconstructor/Phonons.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 46606b49..ffe34ecb 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -1245,7 +1245,7 @@ def save_qe(self, filename, full_name = False): fp.write("( %10.6f%10.6f %10.6f%10.6f %10.6f%10.6f )\n" % (np.real(atomic_disp[3*i, mu]), np.imag(atomic_disp[3*i,mu]), np.real(atomic_disp[3*i+1, mu]), np.imag(atomic_disp[3*i+1,mu]), - np.real(atomic_disp[3*i+2, mu]), np.imag(atomic_disp[3*i+1,mu]))) + np.real(atomic_disp[3*i+2, mu]), np.imag(atomic_disp[3*i+2,mu]))) fp.write("*" * 75 + "\n") fp.close() From 813114eb92db64fb8db2aece24173e32fd0997ba Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 1 Aug 2023 15:34:47 +0200 Subject: [PATCH 166/204] Fix typo --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 9297dff7..29031c3a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -3469,7 +3469,7 @@ def get_os_perturb_dynamic_correction_along_path(dyn, tensor3, q_path : list of triplets Path of the q-points of the Brillouin Zone, in 2pi/Anstrom units, where the caculation is performed - (defualt: [0.0,0.0,0.0]) + (default: [0.0,0.0,0.0]) q_path_file : string Name of the file where the q_path can be read. Format: column of triples, q points in 2pi/Angstrom From 78afc81c3118560eb5f55fceff31167a4cf849de Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 4 Aug 2023 14:36:48 +0200 Subject: [PATCH 167/204] Cleaning spectral_kappa --- cellconstructor/ThermalConductivity.py | 75 +++++++++++++++++--------- 1 file changed, 50 insertions(+), 25 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index a897d42b..a5d95d87 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -27,12 +27,12 @@ import time -__SEEKPATH=False +__SEEKPATH__ = False try: import seekpath - __SEEKPATH=True + __SEEKPATH__ = True except: - __SEEKPATH=False + __SEEKPATH__ = False try: from mpi4py import MPI @@ -298,7 +298,7 @@ def get_kpoints_in_path(path, nkpts, kprim): else: distance.append(distance[-1]) start_dist = distance[-1] - nkpts1 = np.int(np.floor(length/dl)) + nkpts1 = int(np.floor(length/dl)) for j in range(nkpts1): newqpt = qpt2 + (qpt1 - qpt2)/float(nkpts1)*float(j + 1) kpoints.append(newqpt) @@ -853,11 +853,12 @@ def calc_spectral_kappa_gk_diag(self, temperature): ls_key = format(temperature, '.1f') spec_kappa = np.zeros((3,3,self.lineshapes[ls_key].shape[-1])) + spec_kappa_off = np.zeros((3,3,self.lineshapes[ls_key].shape[-1])) energies = np.arange(spec_kappa.shape[-1], dtype=float)*self.delta_omega + self.delta_omega - exponents = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_plus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 - exponents = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) - integrands_minus = self.lineshapes[ls_key]**2*exponents/(exponents - 1.0)**2 + exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_plus = self.lineshapes[ls_key]**2*exponents_plus/(exponents_plus - 1.0)**2 + exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + integrands_minus = self.lineshapes[ls_key]**2*exponents_minus/(exponents_minus - 1.0)**2 integrands = (integrands_plus + integrands_minus) for istar in self.qstar: @@ -865,14 +866,32 @@ def calc_spectral_kappa_gk_diag(self, temperature): for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): if(self.off_diag): - gvel = np.zeros_like(self.gvels[iqpt, iband, iband]) - gvel_sum = np.zeros((3,3), dtype=complex) - for r in self.rotations: - rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) - gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) - gvel_sum += np.outer(gvel.conj(), gvel) - gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) - spec_kappa += np.einsum('ij,k->ijk',gvel_sum,integrands[iqpt, iband])*self.freqs[iqpt, iband]**2 + for jband in range(self.nband): + if(self.freqs[iqpt, jband] != 0.0): + if(self.group_velocity_mode != 'wigner'): + vel_fact = 1.0 + else: + vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al + if(iband == jband): + gvel = np.zeros_like(self.gvels[iqpt, iband, iband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, iband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) + spec_kappa += np.einsum('ij,k->ijk',gvel_sum,integrands[iqpt, iband])*self.freqs[iqpt, iband]**2 + else: + integrands_plus1 = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_plus/(exponents_plus - 1.0)**2 + integrands_minus1 = self.lineshapes[ls_key][iqpt, iband]*self.lineshapes[ls_key][iqpt, jband]*exponents_minus/(exponents_minus - 1.0)**2 + gvel = np.zeros_like(self.gvels[iqpt, iband, jband]) + gvel_sum = np.zeros((3,3), dtype=complex) + for r in self.rotations: + rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) + gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) + gvel_sum += np.outer(gvel.conj(), gvel) + gvel_sum = gvel_sum.real/vel_fact**2/float(len(self.rotations)) + spec_kappa_off += np.einsum('ij,k->ijk',gvel_sum,integrands_plus1 + integrands_minus1)*self.freqs[iqpt,iband]*self.freqs[iqpt,jband]*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 else: gvel = np.zeros_like(self.gvels[iqpt, iband]) gvel_sum = np.zeros((3,3), dtype=complex) @@ -882,11 +901,18 @@ def calc_spectral_kappa_gk_diag(self, temperature): gvel_sum += np.outer(gvel.conj(), gvel) gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) spec_kappa += np.einsum('ij,k->ijk',gvel_sum,integrands[iqpt, iband])*self.freqs[iqpt, iband]**2 + for ie in range(np.shape(spec_kappa)[-1]): + spec_kappa[:,:,ie] += spec_kappa[:,:,ie].T + spec_kappa[:,:,ie] /= 2.0 + spec_kappa_off[:,:,ie] += spec_kappa_off[:,:,ie].T + spec_kappa_off[:,:,ie] /= 2.0 + spec_kappa = spec_kappa*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi*(SSCHA_TO_THZ*2.0*np.pi)*1.0e12/2.0 - tot_kappa = np.sum(spec_kappa, axis = len(spec_kappa) - 1)*self.delta_omega + spec_kappa_off = spec_kappa_off*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + tot_kappa = np.sum(spec_kappa + spec_kappa_off, axis = len(spec_kappa) - 1)*self.delta_omega print('Total kappa is: ', np.diag(tot_kappa)) - return energies*SSCHA_TO_THZ, spec_kappa/SSCHA_TO_THZ + return energies*SSCHA_TO_THZ, spec_kappa/SSCHA_TO_THZ, spec_kappa_off/SSCHA_TO_THZ ################################################################################################################################## @@ -1191,7 +1217,7 @@ def calculate_kappa_gk_offdiag_mode_mixing(self, temperature, write_lineshapes, if(self.freqs[iqpt, kband] != 0.0): for lband in range(self.nband): if(self.freqs[iqpt, lband] != 0.0): - if(self.group_velocity_mode == 'wigner'): + if(self.group_velocity_mode != 'wigner'): vel_fact = 1.0 else: vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al @@ -1213,7 +1239,7 @@ def calculate_kappa_gk_offdiag_mode_mixing(self, temperature, write_lineshapes, gvel1 = np.dot(rot_q, self.gvels[iqpt, iband, jband]) gvel2 = np.dot(rot_q, self.gvels[iqpt, kband, lband]) gvel_sum += np.outer(gvel1.conj(), gvel2) - gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + gvel_sum = gvel_sum.real/vel_fact**2/float(len(self.rotations)) if(iband == jband and iband == kband and kband == lband): kappa_diag += integrals*np.sqrt(self.freqs[iqpt,iband]*self.freqs[iqpt, kband]*self.freqs[iqpt,jband]*self.freqs[iqpt, lband])*\ gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 @@ -1282,7 +1308,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): for jband in range(self.nband): - if(self.group_velocity_mode == 'wigner'): + if(self.group_velocity_mode != 'wigner'): vel_fact = 1.0 else: vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al @@ -1296,7 +1322,7 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga rot_q = np.dot(self.reciprocal_lattice.T, np.dot(r.T, np.linalg.inv(self.reciprocal_lattice.T))) gvel = np.dot(rot_q, self.gvels[iqpt, iband, jband]) gvel_sum += np.outer(gvel.conj(), gvel) - gvel_sum = gvel_sum.real*vel_fact**2/float(len(self.rotations)) + gvel_sum = gvel_sum.real/vel_fact**2/float(len(self.rotations)) #kappa_nondiag += integrals*self.freqs[iqpt,iband]**2*(self.freqs[iqpt, iband]**2 + self.freqs[iqpt, jband]**2)/self.freqs[iqpt][jband]/self.freqs[iqpt][iband]*\ # gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 kappa_nondiag += integrals*self.freqs[iqpt,iband]*self.freqs[iqpt,jband]*gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 @@ -1312,7 +1338,6 @@ def calculate_kappa_gk_offdiag(self, temperature, write_lineshapes, energies, ga integrands_minus = self.lineshapes[ls_key][iqpt, iband]**2*exponents_minus/(exponents_minus - 1.0)**2 integrals = (np.sum(integrands_plus, axis = len(integrands_plus.shape) - 1) + np.sum(integrands_minus, axis = len(integrands_plus.shape) - 1))*self.delta_omega kappa_diag += gvel_sum*integrals*self.freqs[iqpt][iband]**2*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/2.0 - # Here freqs[iqpt,iband] is squared instead of power of 4 because imag self-energy in SSCHA is defined as 2*freqs[iqpt,iband]*Gamma[iqpt, iband] # Factor of 1/2 comes from the fact that we multiplied the lineshapes with 2.0 after we calculated them! kappa_diag += kappa_diag.T @@ -1354,7 +1379,7 @@ def calculate_kappa_gk_AC(self, temperature, write_lineshapes, energies, gauss_s for iband in range(self.nband): if(self.freqs[iqpt, iband] != 0.0): for jband in range(self.nband): - if(self.group_velocity_mode == 'wigner'): + if(self.group_velocity_mode != 'wigner'): vel_fact = 1.0 else: vel_fact = 2.0*np.sqrt(self.freqs[iqpt, jband]*self.freqs[iqpt, iband])/(self.freqs[iqpt, jband] + self.freqs[iqpt, iband]) # as per Eq.34 in Caldarelli et al @@ -1650,7 +1675,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec """ - if(not __SEEKPATH and kpoints is None): + if(not __SEEKPATH__ and kpoints is None): raise RuntimeError('To automatically generated a line in reciprocal space one need seekpath. First do "pip install seekpath"!') start_time = time.time() From 57d35e223282f710e1618ef5ad3bc48b4bb010fa Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Fri, 4 Aug 2023 15:32:24 +0200 Subject: [PATCH 168/204] Fix bug --- cellconstructor/Phonons.py | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index 46606b49..e28641d3 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -1245,7 +1245,7 @@ def save_qe(self, filename, full_name = False): fp.write("( %10.6f%10.6f %10.6f%10.6f %10.6f%10.6f )\n" % (np.real(atomic_disp[3*i, mu]), np.imag(atomic_disp[3*i,mu]), np.real(atomic_disp[3*i+1, mu]), np.imag(atomic_disp[3*i+1,mu]), - np.real(atomic_disp[3*i+2, mu]), np.imag(atomic_disp[3*i+1,mu]))) + np.real(atomic_disp[3*i+2, mu]), np.imag(atomic_disp[3*i+2,mu]))) fp.write("*" * 75 + "\n") fp.close() @@ -1254,7 +1254,7 @@ def save_phononpy(self, *args, **kwargs): warnings.warn("[DEPRECATION WARNING] save_phononpy is deprecated: use save_phonopy instead.") self.save_phonopy(*args, **kwargs) - def save_phonopy(self, path = ".", supercell_size = None, units_ev_ang2 = True, + def save_phonopy(self, path = ".", supercell_size = None, units_ev_ang2 = True, write_poscar = True, write_unitcell = False): """ EXPORT THE DYN IN THE PHONONPY FORMAT @@ -1262,7 +1262,7 @@ def save_phonopy(self, path = ".", supercell_size = None, units_ev_ang2 = True, This tool export the dynamical matrix into the PHONONPY plain text format. If units_ev_ang2 is True (default) the dynamical matrix is written in eV/A^2 - Otherwise we use the Ry/bohr^2, as the quantum espresso format. + Otherwise we use the Ry/bohr^2, as the quantum espresso format. Please, remember this when using Phononpy for the conversion factors. It will create a file called FORCE_CONSTANTS, one called unitcell.in @@ -1276,13 +1276,13 @@ def save_phonopy(self, path = ".", supercell_size = None, units_ev_ang2 = True, The supercell that defines the dynamical matrix, note phononpy works in the supercell. If none, it is inferred from the q points units_ev_ang2 : bool - If True (default) convert the units in eV / A^2 + If True (default) convert the units in eV / A^2 write_poscar : bool If True produce also the POSCAR file with the structure for phonopy. It requires ASE to be installed. write_unitcell : bool - If true, produce a unitcell.in for phonopy. + If true, produce a unitcell.in for phonopy. """ @@ -3494,7 +3494,7 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmode DYAGONALIZE THE DYNAMICAL MATRIX IN THE SUPERCELL ================================================= - This method dyagonalizes the dynamical matrix in q space + This method dyagonalizes the dynamical matrix in q space and returns the frequencies and the polarization vectors in the supercell, without having to generate the force constant in real space. @@ -4450,7 +4450,7 @@ def get_dyn_from_ase_phonons(ase_ph, adjust_qstar = True): -def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0.05, +def compute_phonons_finite_displacements(structure, ase_calculator, epsilon = 0.05, supercell = (1,1,1), progress = -1, progress_bar = False, use_symmetries = True, debug=False): """ @@ -4588,11 +4588,11 @@ def compute_force(indices): -def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon=0.05, +def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon=0.05, supercell=(1,1,1), progress=-1, progress_bar=False, - debug=False, + debug=False, timer=None): """ COMPUTE THE FORCE CONSTANT MATRIX EXPLOITING SYMMETRIES @@ -4668,7 +4668,7 @@ def compute_phonons_finite_displacements_sym(structure, ase_calculator, epsilon= # Get irt from the symmetries (atomic corrispondance after the application of symmetry) if debug: print("Getting symmetry equivalent atoms") - + if timer is not None: irts = timer.execute_timed_function(symmetries.get_symmetry_equivalent_atoms, symm, super_structure) else: @@ -4749,7 +4749,7 @@ def compute_force(indices): # Define the force constant matrix in the basis of the auxiliary vectors fc_aux_basis = np.zeros((nat3, nat3), dtype = np.double) - + # Compute the auxiliary force basis # This could exploit parallelization to speedup the calculation for index, gen in enumerate(generators): @@ -4766,7 +4766,7 @@ def compute_force(indices): force_sym = timer.execute_timed_function(symmetries.ApplySymmetryToVector,current_sym, force, super_structure.unit_cell, current_irt) else: force_sym = symmetries.ApplySymmetryToVector(current_sym, force, super_structure.unit_cell, current_irt) - + fc_aux_basis[index, :] = force_sym.ravel() @@ -4802,7 +4802,7 @@ def compute_force(indices): # if coeffs is None: # disp_basis.append(v.ravel()) - # counter_index += 1 + # counter_index += 1 # fc_aux_basis[counter_index, :] = force_sym[i_sym, :, :].ravel() #np.savetxt("OriginalFC.dat", fc, fmt="%10.6f") @@ -4835,7 +4835,7 @@ def compute_force(indices): correct_dyn = Phonons(structure, nqirr = np.prod(supercell)) q_tot = symmetries.GetQGrid(structure.unit_cell, supercell) if timer is not None: - dynq = timer.execute_timed_function(GetDynQFromFCSupercell, + dynq = timer.execute_timed_function(GetDynQFromFCSupercell, final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) else: dynq = GetDynQFromFCSupercell(final_dyn.dynmats[0], np.array(q_tot), structure, super_structure) From 791ab276086f5abe751c9e4fad608b3dde34e58e Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 9 Aug 2023 08:05:49 +0200 Subject: [PATCH 169/204] Added isotopes --- cellconstructor/ThermalConductivity.py | 224 ++++++++++++++----------- 1 file changed, 126 insertions(+), 98 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 1f20b0cc..92de54ca 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -2,7 +2,7 @@ # -*- coding: utf-8 -*- from __future__ import print_function -from __future__ import division +from __future__ import division import numpy as np import os, sys @@ -16,8 +16,8 @@ import thermal_conductivity import cellconstructor as CC -import cellconstructor.Phonons as Phonons -import cellconstructor.Methods as Methods +import cellconstructor.Phonons as Phonons +import cellconstructor.Methods as Methods import cellconstructor.symmetries as symmetries import cellconstructor.Spectral from cellconstructor.Units import A_TO_BOHR, BOHR_TO_ANGSTROM, RY_TO_CM, ELECTRON_MASS_UMA, MASS_RY_TO_UMA, HBAR, K_B, RY_TO_EV @@ -29,7 +29,7 @@ __SEEKPATH=False try: - import seekpath + import seekpath __SEEKPATH=True except: __SEEKPATH=False @@ -39,14 +39,14 @@ __MPI__ = True except: __MPI__ = False - + try: import spglib __SPGLIB__ = True except: __SPGLIB__ = False -__EPSILON__ = 1e-5 +__EPSILON__ = 1e-5 __EPSILON_W__ = 3e-9 HBAR_JS = 1.054571817e-34 HPLANCK = HBAR_JS*2.0*np.pi @@ -55,7 +55,7 @@ AU = 1.66053906660e-27 EV_TO_J = 1.602176634e-19 RY_TO_THZ = RY_TO_CM/0.0299792458 -SSCHA_TO_THZ = np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM/100.0/2.0/np.pi +SSCHA_TO_THZ = np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM/100.0/2.0/np.pi SSCHA_TO_MS = np.sqrt(RY_TO_J/AU/MASS_RY_TO_UMA)/BOHR_TO_ANGSTROM KB = 1.380649e-23 STR_FMT = '<15' @@ -114,7 +114,37 @@ 'Sn':[[0.0097, 111.9048], [0.0066, 113.9028], [0.0034, 114.9033], [0.1454, 115.9017], [0.0768, 116.9029], [0.2422, 117.9016], [0.0859, 118.9033], [0.3258, 119.9022], [0.0463, 121.9034], [0.0579, 123.9053]],\ 'Sb':[[0.5721, 120.9038], [0.4279, 122.9042]],\ 'Te':[[0.0009, 119.9040], [0.0255, 121.9030], [0.0089, 122.9042], [0.0474, 123.9028], [0.0707, 124.9044], [0.1884, 125.9033], [0.3174, 127.9045], [0.3408, 129.9062]],\ - 'I' :[[1.0000, 126.9045]],} + 'I' :[[1.0000, 126.9045]],\ + 'Xe':[[0.0009,123.905896], [0.0009,125.904269], [0.0192, 127.903530], [0.2644,128.904779], [0.0408,129.903508], [0.2118,130.905082], [0.2689,131.904154], [0.1044,133.905395], [0.0887,135.907220]],\ + 'Cs':[[1.0000,132.905447]],\ + 'Ba':[[0.00106,129.906310], [0.00101,131.905056], [0.02417,133.904503], [0.06592,134.905683], [0.07854,135.904570], [0.11232,136.905821], [0.71698,137.905241]],\ + 'La':[[0.00090,137.907107], [0.99910,138.906348]],\ + 'Ce':[[0.00185,135.907144], [0.00251,137.905986], [0.88450,139.905434], [0.11114,141.909240]],\ + 'Pr':[[1.0000,140.907648]],\ + 'Nd':[[0.272,141.907719], [0.122,142.909810], [0.238,143.910083], [0.083,144.912569], [0.172,145.913112], [0.057,147.916889], [0.056,149.920887]],\ + 'Pm':[[1.000,144.912744]],\ + 'Sm':[[0.0307,143.911995], [0.1499,146.914893], [0.1124,147.914818], [0.1382,148.917180], [0.0738,149.917271], [0.2675,151.919728], [0.2275,153.922205]],\ + 'Eu':[[0.4781,150.919846], [0.5219,152.921226]],\ + 'Gd':[[0.0020,151.919788], [0.0218,153.920862], [0.1480,154.922619], [0.2047,155.922120], [0.1565,156.923957], [0.2484,157.924101], [0.2186,159.927051]],\ + 'Tb':[[1.0000,158.925343]],\ + 'Dy':[[0.0006,155.924278], [0.0010,157.924405], [0.0234,159.925194], [0.1891,160.926930], [0.2551,161.926795], [0.2490,162.928728], [0.2818,163.929171]],\ + 'Ho':[[1.0000,164.930319]],\ + 'Er':[[0.0014,161.928775], [0.0161,163.929197], [0.3361,165.930290], [0.2293,166.932045], [0.2678,167.932368], [0.1493,169.935460]],\ + 'Tm':[[1.0000,168.934211]],\ + 'Yb':[[0.0013,167.933894], [0.0304,169.934759], [0.1428,170.936322], [0.2183,171.936378], [0.1613,172.938207], [0.3183,173.938858], [0.1276,175.942568]],\ + 'Lu':[[0.9741,174.940768], [0.0259,175.942682]],\ + 'Hf':[[0.0016,173.940040], [0.0526,175.941402], [0.1860,176.943220], [0.2728,177.943698], [0.1362,178.945815], [0.3508,179.946549]],\ + 'Ta':[[0.00012,179.947466], [0.99988,180.947996]],\ + 'W' :[[0.0012,179.946706], [0.2650,181.948206], [0.1431,182.950224], [0.3064,183.950933], [0.2843,185.954362]],\ + 'Re':[[0.3740,184.952956], [0.6260,186.955751]],\ + 'Os':[[0.0002,183.952491], [0.0159,185.953838], [0.0196,186.955748], [0.1324,187.955836], [0.1615,188.958145], [0.2626,189.958445], [0.4078,191.961479]],\ + 'Ir':[[0.373,190.960591], [0.627,192.962924]],\ + 'Pt':[[0.00014,189.959930], [0.00782,191.961035], [0.32967,193.962664], [0.33832,194.964774], [0.25242,195.964935], [0.07163,197.967876]],\ + 'Au':[[1.0000,196.966552]],\ + 'Hg':[[0.0015,195.965815], [0.0997,197.966752], [0.1687,198.968262], [0.2310,199.968309], [0.1318,200.970285], [0.2986,201.970626], [0.0687,203.973476]],\ + 'Tl':[[0.29524,202.972329], [0.70476, 204.974412]],\ + 'Pb':[[0.014,203.973029],[0.241,205.974449], [0.221,206.975881], [0.524,207.976636]],\ + 'Bi':[[1.0000,208.980383]],} # This should be continued! def get_spglib_cell(dyn): @@ -197,9 +227,9 @@ def heat_capacity(freqs, temperature, hbar1, kb1, cp_mode = 'quantum'): return 0.0 elif(cp_mode == 'classical'): return kb1 - + #################################################################################################################################### - + def bose_einstein(freqs, temperature, hbar1, kb1, cp_mode = 'quantum'): if(cp_mode == 'quantum'): @@ -256,7 +286,7 @@ def check_degeneracy(x, tol): Simple check if there are degenerate phonon modes for a given k - point. x - frequencies at the given k - point - tol - tolerance to be satisfied + tol - tolerance to be satisfied """ @@ -272,7 +302,7 @@ def check_degeneracy(x, tol): curr_degs.append(j) degs.append(curr_degs) return degs - + def get_kpoints_in_path(path, nkpts, kprim): segments = path['path'] coords = path['point_coords'] @@ -371,7 +401,7 @@ def apply_asr(tensor3, tol = 1.0e-10): print('Applying ASR!') natom = tensor3.unitcell_structure.N_atoms - fc3 = thermal_conductivity.third_order_cond_centering.apply_asr(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) + fc3 = thermal_conductivity.third_order_cond_centering.apply_asr(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) tensor3.tensor = fc3 permutation = thermal_conductivity.third_order_cond_centering.check_permutation_symmetry(tensor3.tensor, tensor3.r_vector2.T, tensor3.r_vector3.T, tensor3.n_R, natom) if(not permutation): @@ -437,7 +467,7 @@ def rotate_eigenvectors(ddm, eigs): _, eigvecs = np.linalg.eigh(np.dot(eigs.conj().T, np.dot(ddm, eigs))) rot_eigvecs = np.dot(eigvecs, eigs) - + return rot_eigvecs def load_thermal_conductivity(filename = 'tc.pkl'): @@ -462,7 +492,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari Necesary: - dyn : SSCHA dynamical matrix object + dyn : SSCHA dynamical matrix object tensor3 : SSCHA 3rd order force constants kpoint_grid : Initializes the grid for Brillouin zone integration. It is used in the calculation of lattice thermal conductivity and @@ -472,7 +502,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari smearing_type : Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). cp_mode : Flag determining how phonon occupation factors are calculated (quantum/classical), default is quantum group_velocity_mode : How to calculate group velocities. 'analytical', 'finite_difference', 'wigner' - off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. + off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. """ @@ -500,11 +530,11 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.cp_mode = cp_mode self.off_diag = off_diag self.volume = self.dyn.structure.get_volume() - + self.reciprocal_lattice = np.linalg.inv(self.unitcell).T self.force_constants = [] self.ruc = [] - self.set_force_constants(dyn) + self.set_force_constants(dyn) self.nuc = len(self.ruc) self.symmetry = symmetries.QE_Symmetry(self.dyn.structure) @@ -538,7 +568,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari ################################################################################################################### def save_pickle(self, filename = 'tc.pkl'): - + import pickle with open(filename, 'wb') as outfile: @@ -548,7 +578,7 @@ def save_pickle(self, filename = 'tc.pkl'): def set_kpoints_spglib(self): - cell = get_spglib_cell(self.dyn) + cell = get_spglib_cell(self.dyn) mapping, grid = spglib.get_ir_reciprocal_mesh(self.kpoint_grid, cell, is_shift=[0, 0, 0]) rotations = spglib.get_symmetry_dataset(cell)['rotations'] @@ -678,7 +708,7 @@ def set_scattering_grids_fortran(self): rotations.append(tot_r[i]) rotations = np.asfortranarray(rotations) nsym = len(rotations) - + irrgrid = [] for iqpt in range(self.nirrkpt): irrgrid.append(self.qpoints[self.qstar[iqpt][0]]) @@ -704,7 +734,7 @@ def set_scattering_grids_fortran(self): print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') self.set_up_scattering_grids = True print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') - + ################################################################################################################################### def set_scattering_grids_simple(self): @@ -727,7 +757,7 @@ def set_scattering_grids_simple(self): print('Number of scattering events for ' + str(iqpt + 1) + '. q point in irr zone is ' + str(len(self.scattering_grids[iqpt])) + '!') self.set_up_scattering_grids = True print('Set up scattering grids in ' + format(time.time() - start_time, '.1f') + ' seconds.') - + #################################################################################################################################### @@ -748,7 +778,7 @@ def set_force_constants(self, dyn): self.force_constants = self.fc2.tensor.copy() self.ruc = self.fc2.r_vector2.T invcell = np.linalg.inv(self.supercell) - + ################################################################################################################################### @@ -759,7 +789,7 @@ def setup_smearings(self, smearing_value = 0.00005): if type == adaptive : smearing for each phonon mode is unique and depends on the group velocity of the mode and the k point density. For modes with zero velocity, take value 10 times smaller than the average smearing. - if type == constant : smearing is same for all of the modes + if type == constant : smearing is same for all of the modes smearing_value : value of the smearing in case type == "constant" @@ -950,7 +980,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = ne : Number of frequency points to calculate phonon lineshapes on in case of GK. \ Number of frequency points to solve self-consistent equation on in case of SRTA. \ Less anharmonic materials and lower temperatures will need more points (in case of GK). - mode_mixing : Calculate full self energy matrix + mode_mixing : Calculate full self energy matrix kappa_filename : Name of the file to write the results to. """ @@ -986,7 +1016,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(' ' + format('Kappa_offdiag yz (W/mK)', STR_FMT)) kappa_file.write(' ' + format('Kappa_offdiag zx (W/mK)', STR_FMT)) kappa_file.write('\n') - + for itemp in range(ntemp): tc_key = format(temperatures[itemp], '.1f') if(mode == 'SRTA'): @@ -1020,7 +1050,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(3*' ' + format(kappa_nondiag[1][2], '.12e')) kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) kappa_file.write('\n') - self.kappa[tc_key] = kappa_diag + kappa_nondiag + self.kappa[tc_key] = kappa_diag + kappa_nondiag elif(mode == 'GK' and not mode_mixing): self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega @@ -1048,7 +1078,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = kappa_file.write(3*' ' + format(kappa_nondiag[1][2], '.12e')) kappa_file.write(3*' ' + format(kappa_nondiag[2][0], '.12e')) kappa_file.write('\n') - self.kappa[tc_key] = kappa_diag + kappa_nondiag + self.kappa[tc_key] = kappa_diag + kappa_nondiag elif(mode == 'GK' and mode_mixing): self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega @@ -1114,7 +1144,7 @@ def calculate_kappa_gk_diag(self, temperature, write_lineshapes, energies, gauss gvel_sum += np.outer(gvel.conj(), gvel) gvel_sum = gvel_sum.real*SSCHA_TO_MS**2/float(len(self.rotations)) kappa += gvel_sum*integrals[iqpt][iband]*self.freqs[iqpt][iband]**2 - + kappa += kappa.T kappa = kappa/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi @@ -1182,7 +1212,7 @@ def calculate_kappa_gk_offdiag_mode_mixing(self, temperature, write_lineshapes, else: kappa_nondiag += integrals*np.sqrt(self.freqs[iqpt,iband]*self.freqs[iqpt, kband]*self.freqs[iqpt,jband]*self.freqs[iqpt, lband])*\ gvel_sum*SSCHA_TO_MS**2*(SSCHA_TO_THZ)*1.0e12*2.0*np.pi/4.0 - + kappa_diag += kappa_diag.T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi kappa_nondiag += kappa_nondiag.T @@ -1512,10 +1542,10 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec smear : Smearing used for energy conservation. """ - + if(not __SEEKPATH and kpoints is None): raise RuntimeError('To automatically generated a line in reciprocal space one need seekpath. First do "pip install seekpath"!') - + start_time = time.time() tics = [] @@ -1722,7 +1752,7 @@ def write_lineshape(self, filename, curr_ls, jkpt, energies, mode_mixing): filename : title of the file at which lineshape is to be written. curr_ls : lineshape to be written jkpt : the index of the k point for which lineshapes are to be written - energies : frequencies at which lineshapes have been calculated + energies : frequencies at which lineshapes have been calculated mode_mixing : Defines the shape of input curr_ls. if true curr_ls = (nband, nband, ne) """ @@ -1807,7 +1837,7 @@ def calculate_kappa_srta_diag(self, temperature, ne, write_lifetimes, gauss_smea if(write_lifetimes): self.write_transport_properties_to_file(temperature, isotope_scattering) - + kappa = np.zeros((3,3)) for istar in self.qstar: for iqpt in istar: @@ -1980,12 +2010,12 @@ def calculate_kappa_srta_offdiag_isaeva(self, temperature, ne, write_lifetimes, #################################################################################################################################### def get_frequencies(self): - + """ Get frequencies on a grid which is used for Brillouin zone integration (in THz). - + """ - + return self.freqs*SSCHA_TO_THZ #################################################################################################################################### @@ -2021,7 +2051,7 @@ def get_scattering_rates_isotope(self, isotopes = None): for i in range(len(isotopes)): for j in range(len(isotopes[i])): g_factor[i] += isotopes[i][j][0]*(1.0 - isotopes[i][j][1]/av_mass[i])**2 - print('G factor of ' + self.dyn.structure.atoms[i] + ' is ' + format(g_factor[i], '.4f') + '.') + print('G factor of ' + self.dyn.structure.atoms[i] + ' is ' + format(g_factor[i], '.4f') + '.') for ikpt in range(self.nirrkpt): jkpt = self.qstar[ikpt][0] @@ -2032,7 +2062,7 @@ def get_scattering_rates_isotope(self, isotopes = None): self.got_scattering_rates_isotopes = True print('Calculated scattering rates due to the isotope scattering in ' + format(time.time() - start_time, '.2e'), ' seconds!') - + #################################################################################################################################### def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): @@ -2051,9 +2081,9 @@ def get_scattering_rates_isotope_at_q(self, iqpt, g_factor, av_mass): raise RuntimeError('NAN!') scatt_rate[iband] = np.pi*scatt_rate[iband]/2.0/float(self.nkpt)*self.freqs[iqpt, iband]**2 return scatt_rate - + #################################################################################################################################### - + def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scattering = True, isotopes = None, method = 'fortran-LA'): """ @@ -2065,10 +2095,10 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter isotopes : The relative concentration and masses of isotopes method : Method by which phonon lifetimes are to be calculated. fortran/python : practically means only how many times fortran routine is being called. "fortran" much faster. - LA/P : Approximation used for the lifetimes. + LA/P : Approximation used for the lifetimes. LA means one shot approximation defined in J. Phys.: Condens. Matter 33 363001 . Default value. P means perturbative approximation. The one used by most other codes! - SC : Solve for lifetimes and frequency shifts self-consistently! + SC : Solve for lifetimes and frequency shifts self-consistently! """ if(not self.set_up_scattering_grids): @@ -2223,7 +2253,7 @@ def get_lifetimes(self, temperature, ne, gauss_smearing = False, isotope_scatter elif(method == 'SC'): self.get_lifetimes_selfconsistently(temperature, ne, gauss_smearing = gauss_smearing) - + else: print('Unrecognized method! Exit!') raise RuntimeError('No such method for calculating phonon lifetimes!') @@ -2450,7 +2480,7 @@ def get_group_velocity_wigner(self, q): gvel = np.zeros_like(tmp_gvel) for i in range(3): gvel[:,:,i] = (tmp_gvel[:,:,i].conj().T + tmp_gvel[:,:,i])/2.0 - + return gvel, np.array(ddynmat).transpose((1,2,0)) ################################################################################################################################## @@ -2684,7 +2714,7 @@ def get_frequency_at_q(self, q): w_q = np.sqrt(w2_q) return w_q, pols_q - + ################################################################################################################################### def get_dynamical_matrix(self, q): @@ -2707,12 +2737,12 @@ def get_dynamical_matrix(self, q): for ir in range(len(self.ruc)): for iat in range(len(uc_positions)): for jat in range(len(uc_positions)): - r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] + r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] phase = np.dot(r, q)*2.0*np.pi dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) dynmat = dynmat*mm_inv_mat dynmat = (dynmat + dynmat.conj().T)/2.0 - + return dynmat #################################################################################################################################### @@ -2778,7 +2808,7 @@ def get_dos_from_lineshapes(self, temperature, de = 0.1): dos_smoothed[ien] += gaussian(energies_smoothed[ien], energies[jen], de/2.0)*dos[jen] int_dos = np.sum(dos_smoothed)*de dos_smoothed = dos_smoothed/int_dos*np.sum(dos)*self.delta_omega - + return energies*SSCHA_TO_THZ, dos/SSCHA_TO_THZ, energies_smoothed*SSCHA_TO_THZ, dos_smoothed/SSCHA_TO_THZ ######################################################################################################################################## @@ -2815,9 +2845,9 @@ def get_mean_square_displacement_from_lineshapes(self, temperature = 300.0): print('Lineshapes not calculated for this temperature! Can not calculate mean square displacements! ') dos = 0 energies = 0 - + #################################################################################################################################### - + def write_harmonic_properties_to_file(self, filename = 'Phonon_harmonic_properties'): """ @@ -2887,29 +2917,29 @@ def get_lifetimes_at_q(self, k_grid, q, smear, T): """ - + structure = self.fc2.unitcell_structure - - # Get the integration points + + # Get the integration points k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = self.fc2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -2917,14 +2947,14 @@ def get_lifetimes_at_q(self, k_grid, q, smear, T): print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) + w_q=np.sqrt(w2_q) def compute_k(k): # phi3 in q, k, -q - k phi3=self.fc3.Interpolate(k,-q-k, asr = False) #print(phi3) # phi2 in k - phi2_k = self.fc2.Interpolate(k, asr = False) + phi2_k = self.fc2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) @@ -2932,15 +2962,15 @@ def compute_k(k): # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - + if is_k_gamma: w2_k[0:3]=0.0 if not (w2_k >= 0.0).all(): @@ -2958,7 +2988,7 @@ def compute_k(k): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) #print(d3) @@ -2969,23 +2999,23 @@ def compute_k(k): d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) #print(d3_pols) - n_mod=3*structure.N_atoms + n_mod=3*structure.N_atoms # Fortran duty ==== - + selfnrg = thermal_conductivity.third_order_cond.compute_perturb_selfnrg_single(smear,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), d3_pols,n_mod) - return selfnrg - + return selfnrg + CC.Settings.SetupParallel() selfnrg =CC.Settings.GoParallel(compute_k, k_points, reduce_op = "+") # divide by the N_k factor selfnrg /= len(k_points) # (n_mod,nsigma) - + #w_q_ext=w_q[...,None] - + shift=np.divide(selfnrg.real, 2*w_q, out=np.zeros_like(selfnrg.real), where=w_q!=0) hwhm=np.divide(-selfnrg.imag, 2*w_q, out=np.zeros_like(selfnrg.imag), where=w_q!=0) @@ -3242,29 +3272,29 @@ def get_lifetimes_at_q_smaller_grid(self, k_grid, weights, q, smear, T): """ - + structure = self.fc2.unitcell_structure - - # Get the integration points + + # Get the integration points #k_points = CC.symmetries.GetQGrid(structure.unit_cell, k_grid) - - + + # Get the phi2 in q phi2_q = self.fc2.Interpolate(q, asr = False) # dynamical matrix in q - m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() + m = np.tile(structure.get_masses_array(), (3,1)).T.ravel() mm_mat = np.sqrt(np.outer(m, m)) mm_inv_mat = 1 / mm_mat # d2_q = phi2_q * mm_inv_mat - + # Diagonalize the dynamical matrix in q w2_q, pols_q = np.linalg.eigh(d2_q) - + # Check if the q point is gamma is_q_gamma = CC.Methods.is_gamma(structure.unit_cell, q) - + if is_q_gamma: w2_q[0:3]=0.0 if not (w2_q >= 0.0).all(): @@ -3272,7 +3302,7 @@ def get_lifetimes_at_q_smaller_grid(self, k_grid, weights, q, smear, T): print('w(q)= ',np.sign(w2_q)*np.sqrt(np.abs(w2_q))*CC.Units.RY_TO_CM,' (cm-1)') print('Cannot continue with SSCHA negative frequencies') exit() - w_q=np.sqrt(w2_q) + w_q=np.sqrt(w2_q) def compute_k(inputs): k = inputs[0] @@ -3281,7 +3311,7 @@ def compute_k(inputs): phi3=self.fc3.Interpolate(k,-q-k, asr = False) #print(phi3) # phi2 in k - phi2_k = self.fc2.Interpolate(k, asr = False) + phi2_k = self.fc2.Interpolate(k, asr = False) # phi2 in -q-k phi2_mq_mk = self.fc2.Interpolate(-q -k, asr = False) @@ -3289,15 +3319,15 @@ def compute_k(inputs): # dynamical matrices (divide by the masses) d2_k = phi2_k * mm_inv_mat d2_mq_mk = phi2_mq_mk * mm_inv_mat - + # Diagonalize the dynamical matrices w2_k, pols_k = np.linalg.eigh(d2_k) w2_mq_mk, pols_mq_mk = np.linalg.eigh(d2_mq_mk) - - + + is_k_gamma = CC.Methods.is_gamma(structure.unit_cell, k) is_mq_mk_gamma = CC.Methods.is_gamma(structure.unit_cell, -q-k) - + if is_k_gamma: w2_k[0:3]=0.0 if not (w2_k >= 0.0).all(): @@ -3315,7 +3345,7 @@ def compute_k(inputs): print('Cannot continue with SSCHA negative frequencies') exit() w_mq_mk=np.sqrt(w2_mq_mk) - + # Dividing the phi3 by the sqare root of masses d3 = np.einsum("abc, a, b, c -> abc", phi3, 1/np.sqrt(m), 1/np.sqrt(m), 1/np.sqrt(m)) #print(d3) @@ -3326,15 +3356,15 @@ def compute_k(inputs): d3_pols = np.einsum("abc, ci -> abi", d3_pols, pols_mq_mk) #print(d3_pols) - n_mod=3*structure.N_atoms + n_mod=3*structure.N_atoms # Fortran duty ==== - + selfnrg = thermal_conductivity.third_order_cond.compute_perturb_selfnrg_single(smear,T, np.array([w_q,w_k,w_mq_mk]).T, np.array([is_q_gamma,is_k_gamma,is_mq_mk_gamma]), d3_pols,n_mod) - return selfnrg*float(weight) - + return selfnrg*float(weight) + CC.Settings.SetupParallel() input_list = [] @@ -3343,9 +3373,9 @@ def compute_k(inputs): selfnrg =CC.Settings.GoParallel(compute_k, input_list, reduce_op = "+") # divide by the N_k factor selfnrg /= float(sum(weights)) # (n_mod,nsigma) - + #w_q_ext=w_q[...,None] - + shift=np.divide(selfnrg.real, 2*w_q, out=np.zeros_like(selfnrg.real), where=w_q!=0) hwhm=np.divide(-selfnrg.imag, 2*w_q, out=np.zeros_like(selfnrg.imag), where=w_q!=0) @@ -3502,5 +3532,3 @@ def calculate_vibrational_part_of_bulk_modulus(self, temperatures): outfile.write(3*' ' + format(temperatures[itemp], '.12e')) outfile.write(3*' ' + format(bulk[itemp], '.12e')) outfile.write('\n') - - From e4c38c401ec019260c0ec752ee79dc0679be2af3 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 21 Aug 2023 12:50:15 +0200 Subject: [PATCH 170/204] Quickfix from issue --- cellconstructor/Spectral.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 29031c3a..6626f74e 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -242,6 +242,8 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): # Add all the new computed dynamical matrix for iq in range(len(q_tot)): + if (iq==0): + new_dyn.dynmats[iq] = dynq[iq, :, :] new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars From 123779662bf6bad09a75594066a530b01b70ccf7 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 21 Aug 2023 12:50:39 +0200 Subject: [PATCH 171/204] Quickfix --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 6626f74e..ec305701 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -244,7 +244,8 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): for iq in range(len(q_tot)): if (iq==0): new_dyn.dynmats[iq] = dynq[iq, :, :] - new_dyn.dynmats.append(dynq[iq, :, :]) + else: + new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From d74b24c08794093534a220ad6a2bd5df2f8ae114 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Mon, 21 Aug 2023 12:58:29 +0200 Subject: [PATCH 172/204] Not a fix? --- cellconstructor/Spectral.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ec305701..29031c3a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -242,10 +242,7 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): # Add all the new computed dynamical matrix for iq in range(len(q_tot)): - if (iq==0): - new_dyn.dynmats[iq] = dynq[iq, :, :] - else: - new_dyn.dynmats.append(dynq[iq, :, :]) + new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From aafeadd3ac1b57a392c74aed869c634c893de333 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 22 Aug 2023 09:58:15 +0200 Subject: [PATCH 173/204] Fix to test a bug when interpolating the static respose function on a path in some systems. --- cellconstructor/Spectral.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 29031c3a..ba87f525 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -242,7 +242,10 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): # Add all the new computed dynamical matrix for iq in range(len(q_tot)): - new_dyn.dynmats.append(dynq[iq, :, :]) + if (iq==0): + new_dyn.dynmats[iq] = dynq[iq, :, :] + else: + new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From 1efffef89b98b31e6334d3c0168f9531912c9e37 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Thu, 24 Aug 2023 07:40:09 +0200 Subject: [PATCH 174/204] Better like this? --- cellconstructor/Spectral.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index ba87f525..d396a680 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -241,11 +241,13 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): dynq = get_static_correction(dyn, tensor3, k_grid, q_tot, T) # Add all the new computed dynamical matrix + new_dyn.dynmats[iq] = [] for iq in range(len(q_tot)): - if (iq==0): - new_dyn.dynmats[iq] = dynq[iq, :, :] - else: - new_dyn.dynmats.append(dynq[iq, :, :]) + new_dyn.dynmats.append(dynq[iq, :, :]) + # if (iq==0): + # new_dyn.dynmats[iq] = dynq[iq, :, :] + # else: + # new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From 24c8546b531b02f98d5ba9dc8f88b2796689a982 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 24 Aug 2023 08:13:06 +0200 Subject: [PATCH 175/204] Adding symmetrizetion of group velocities --- cellconstructor/ThermalConductivity.py | 78 ++++++++++++++++++++++++-- 1 file changed, 72 insertions(+), 6 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index a5d95d87..721b13fe 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1438,16 +1438,68 @@ def calculate_kappa_gk_AC(self, temperature, write_lineshapes, energies, gauss_s for ie in range(np.shape(kappa_diag)[-1]): kappa_diag[:,:,ie] += kappa_diag[:,:,ie].T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi - + kappa_diag *= (np.exp(energies*HBAR_RY*2.0*np.pi/KB/temperature) - 1.0)/(energies*HBAR_RY*2.0*np.pi/KB/temperature) for ie in range(np.shape(kappa_nondiag)[-1]): kappa_nondiag[:,:,ie] += kappa_nondiag[:,:,ie].T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi + kappa_nondiag *= (np.exp(energies*HBAR_RY*2.0*np.pi/KB/temperature) - 1.0)/(energies*HBAR_RY*2.0*np.pi/KB/temperature) return kappa_diag, kappa_nondiag ################################################################################################################################# + def get_self_energy_at_q(self, iqpt, temperature, energies, mode_mixing = 'no', gauss_smearing = False, write_self_energy = False): + + if(self.delta_omega == 0.0 and energies is not None): + self.delta_omega = energies[1] - energies[0] + + if(not self.set_up_scattering_grids): + self.set_scattering_grids_simple() + + is_q_gamma = CC.Methods.is_gamma(self.fc2.unitcell_structure.unit_cell, self.k_points[iqpt]) + + if(mode_mixing == 'mode_mixing'): + self_energy = thermal_conductivity.get_lf.calculate_self_energy_full(self.freqs[iqpt], self.k_points[iqpt], self.eigvecs[iqpt], is_q_gamma, \ + self.scattering_grids[iqpt].T, self.scattering_weights[iqpt], self.fc2.tensor, self.fc3.tensor, self.fc2.r_vector2, self.fc3.r_vector2, \ + self.fc3.r_vector3, self.dyn.structure.coords.T, self.reciprocal_lattice, self.dyn.structure.get_masses_array(), self.sigmas[iqpt], \ + temperature, energies, True, gauss_smearing, False, len(self.scattering_grids[iqpt]), self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), len(energies)) + elif(mode_mixing == 'no'): + self_energy = thermal_conductivity.get_lf.calculate_self_energy_p(self.freqs[iqpt], self.k_points[iqpt], self.eigvecs[iqpt], is_q_gamma, \ + self.scattering_grids[iqpt].T, self.scattering_weights[iqpt], self.fc2.tensor, self.fc3.tensor, self.fc2.r_vector2, self.fc3.r_vector2, \ + self.fc3.r_vector3, self.dyn.structure.coords.T, self.reciprocal_lattice, self.dyn.structure.get_masses_array(), self.sigmas[iqpt], \ + temperature, energies, True, gauss_smearing, False, len(self.scattering_grids[iqpt]), self.dyn.structure.N_atoms, len(self.fc2.tensor), len(self.fc3.tensor), len(energies)) + else: + raise RuntimeError('The chosen option for mode_mixing(' + mode_mixing + ') does not exist!') + if(gauss_smearing): + from scipy.signal import hilbert + real_part = hilbert(self_energy.imag) + self_energy.real = -1.0*real_part.imag + + if(write_self_energy): + with open('Self_energy_' + str(iqpt + 1), 'w+') as outfile: + outfile.write('# ' + format('Energy (THz)', STR_FMT)) + for iband in range(self.nband): + if(mode_mixing == 'mode_mixing'): + for jband in range(self.nband): + outfile.write(' ' + format('Self energy ' + str(iband) + ' - ' + str(jband) + ' (THz)', STR_FMT)) + else: + outfile.write(' ' + format('Self energy ' + str(iband) +' (THz)', STR_FMT)) + outfile.write('\n') + for ie in range(len(energies)): + outfile.write(3*' ' + format(energies[ie]*SSCHA_TO_THZ, '.12e')) + for iband in range(self.nband): + if(mode_mixing == 'mode_mixing'): + for jband in range(self.nband): + outfile.write(3*' ' + format(self_energy[ie, iband, jband].real*SSCHA_TO_THZ, '.12e') + ' ' + format(self_energy[ie, iband, jband].imag*SSCHA_TO_THZ, '.12e')) + else: + outfile.write(3*' ' + format(self_energy[ie, iband].real*SSCHA_TO_THZ, '.12e') + ' ' + format(self_energy[ie, iband].imag*SSCHA_TO_THZ, '.12e')) + outfile.write('\n') + + return self_energy + + ################################################################################################################################# + def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fortran', mode_mixing = 'no', gauss_smearing = False): """ @@ -2406,7 +2458,7 @@ def set_lifetimes(self, temperatures, lifetimes, freqs_shifts): #################################################################################################################################### - def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = False): + def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = True): """ @@ -2428,8 +2480,8 @@ def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = False if(symmetrize): self.gvels[ikpt] = self.symmetrize_group_velocity_by_index(self.gvels[ikpt], ikpt) - if(symmetrize): - self.symmetrize_group_velocities_over_star() + #if(symmetrize): + # self.symmetrize_group_velocities_over_star() #self.check_group_velocities() #self.check_frequencies() self.setup_smearings(smearing_value) @@ -2540,14 +2592,22 @@ def get_group_velocity(self, q, freqs, eigvecs): phase = np.dot(ruc, q)*2.0*np.pi auxfc[3*iat:3*(iat+1),3*jat:3*(jat+1)] += complex(0.0,1.0)*ruc[icart]*self.force_constants[iuc,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) ddynmat.append(auxfc * mm_inv_mat) + ddynmat[-1] += ddynmat[-1].conj().T + ddynmat[-1] /= 2.0 if(icart == 0): dirdynmat = ddynmat.copy() + + new_eigvecs = np.zeros_like(eigvecs) + for deg in degs: + _, eigvecs1 = np.linalg.eigh(np.dot(eigvecs[:,deg].T.conj(), np.dot(np.sum(ddynmat,axis=0)/3.0, eigvecs[:,deg]))) + new_eigvecs[:,deg] = np.dot(eigvecs[:,deg], eigvecs1) + ddynmat = np.array(ddynmat) tmp_gvel = [] freqs_matrix = np.einsum('i,j->ij', freqs, freqs) freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) for icart in range(3): - tmp_gvel.append(np.dot(eigvecs.T.conj(), np.dot(ddynmat[icart], eigvecs))/2.0*np.sqrt(freqs_matrix)) + tmp_gvel.append(np.dot(new_eigvecs.T.conj(), np.dot(ddynmat[icart], new_eigvecs))/2.0*np.sqrt(freqs_matrix)) tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) if(not self.off_diag): @@ -2675,11 +2735,17 @@ def get_group_velocity_finite_difference(self, q, freqs, eigvecs): if(icart == 0): dirdynmat = ddynmat[0].copy() ddynmat = np.array(ddynmat) + + new_eigvecs = np.zeros_like(eigvecs) + for deg in degs: + _, eigvecs1 = np.linalg.eigh(np.dot(eigvecs[:,deg].T.conj(), np.dot(np.sum(ddynmat,axis=0)/3.0, eigvecs[:,deg]))) + new_eigvecs[:,deg] = np.dot(eigvecs[:,deg], eigvecs1) + tmp_gvel = [] freqs_matrix = np.einsum('i,j->ij', freqs, freqs) freqs_matrix = np.divide(np.ones_like(freqs_matrix), freqs_matrix, out=np.zeros_like(freqs_matrix), where=freqs_matrix!=0.0) for icart in range(3): - tmp_gvel.append(np.dot(eigvecs.T.conj(), np.dot(ddynmat[icart], eigvecs))/2.0*np.sqrt(freqs_matrix)) + tmp_gvel.append(np.dot(new_eigvecs.T.conj(), np.dot(ddynmat[icart], new_eigvecs))/2.0*np.sqrt(freqs_matrix)) tmp_gvel = np.array(tmp_gvel).transpose((1,2,0)) if(not self.off_diag): From 65e01acb98b7900c72b0f7523d7b27fbd88dd02e Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 5 Sep 2023 08:48:31 +0200 Subject: [PATCH 176/204] Added optional phase factor --- FModules/get_lf.f90 | 2 +- cellconstructor/ThermalConductivity.py | 55 ++++++++++++++++++++------ 2 files changed, 45 insertions(+), 12 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 35364227..d51c179b 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -345,7 +345,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events print*, 'Negative eigenvalue of dynamical matrix!' w_neg_freqs = .True. endif - print*, 'Interpolate frequency' +! print*, 'Interpolate frequency' if(.not. w_neg_freqs) then w_q = sqrt(w2_q) self_energy(:,:,:) = complex(0.0_DP, 0.0_DP) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 721b13fe..d80c7b73 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -452,7 +452,7 @@ def load_thermal_conductivity(filename = 'tc.pkl'): class ThermalConductivity: - def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', group_velocity_mode = 'analytical', off_diag = False): + def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smearing_scale = 1.0, smearing_type = 'adaptive', cp_mode = 'quantum', group_velocity_mode = 'analytical', off_diag = False, phase_conv = 'smooth'): """ @@ -472,7 +472,8 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari smearing_type : Type of smearing used. Could be constant (same for all phonon modes) or adaptive (scaled by the phonon group velocity and the q point density). cp_mode : Flag determining how phonon occupation factors are calculated (quantum/classical), default is quantum group_velocity_mode : How to calculate group velocities. 'analytical', 'finite_difference', 'wigner' - off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. + off_diag : Boolean parameter for the calculation of the off-diagonal elements of group velocity. + phase_conv : Phase convention for Fourier interpolation. Smooth (wrt atomic positions) or step (wrt to lattice vectors) """ @@ -498,6 +499,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.supercell = self.dyn.structure.generate_supercell(dyn.GetSupercell()).unit_cell #print('Supercell: ') #print(self.supercell) + self.phase_conv = phase_conv self.smearing_type = smearing_type self.cp_mode = cp_mode self.off_diag = off_diag @@ -1094,7 +1096,7 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = self.delta_omega = np.amax(self.freqs)*2.0/float(ne) energies = np.arange(ne, dtype=float)*self.delta_omega + self.delta_omega if(self.off_diag): - kappa, kappa_nondiag = self.calculate_kappa_gk_AC(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) + kappa, kappa_nondiag, im_kappa, im_kappa_nondiag = self.calculate_kappa_gk_AC(temperatures[itemp], write_lineshapes, energies, gauss_smearing = gauss_smearing) kappa_file.write(3*' ' + format(temperatures[itemp], '.12e')) for icart in range(3): kappa_file.write(3*' ' + format(kappa[icart][icart][0], '.12e')) @@ -1125,6 +1127,16 @@ def calculate_kappa(self, temperatures = [300.0], write_lifetimes = True, mode = outfile.write(3*' ' + format(kappa_nondiag[0][1][ien], '.12e')) outfile.write(3*' ' + format(kappa_nondiag[1][2][ien], '.12e')) outfile.write(3*' ' + format(kappa_nondiag[2][0][ien], '.12e')) + for icart in range(3): + outfile.write(3*' ' + format(im_kappa[icart][icart][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa[0][1][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa[1][2][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa[2][0][ien], '.12e')) + for icart in range(3): + outfile.write(3*' ' + format(im_kappa_nondiag[icart][icart][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa_nondiag[0][1][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa_nondiag[1][2][ien], '.12e')) + outfile.write(3*' ' + format(im_kappa_nondiag[2][0][ien], '.12e')) outfile.write('\n') else: print('Can not recognize this method of calculating kappa! ') @@ -1370,6 +1382,9 @@ def calculate_kappa_gk_AC(self, temperature, write_lineshapes, energies, gauss_s ne = len(energies) exponents_plus = np.exp(energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) exponents_minus = np.exp(-1.0*energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature) + x = energies*SSCHA_TO_THZ*1.0e12*HPLANCK/KB/temperature + scale = (np.exp(x) - 1.0)/x + scale = np.insert(scale, 0, 1.0) kappa_diag = np.zeros((3,3, ne + 1)) kappa_diag1 = np.zeros((3,3)) @@ -1438,14 +1453,26 @@ def calculate_kappa_gk_AC(self, temperature, write_lineshapes, energies, gauss_s for ie in range(np.shape(kappa_diag)[-1]): kappa_diag[:,:,ie] += kappa_diag[:,:,ie].T kappa_diag = kappa_diag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi - kappa_diag *= (np.exp(energies*HBAR_RY*2.0*np.pi/KB/temperature) - 1.0)/(energies*HBAR_RY*2.0*np.pi/KB/temperature) for ie in range(np.shape(kappa_nondiag)[-1]): kappa_nondiag[:,:,ie] += kappa_nondiag[:,:,ie].T kappa_nondiag = kappa_nondiag/2.0*HBAR_JS**2/KB/temperature**2/self.volume/float(self.nkpt)*1.0e30*np.pi - kappa_nondiag *= (np.exp(energies*HBAR_RY*2.0*np.pi/KB/temperature) - 1.0)/(energies*HBAR_RY*2.0*np.pi/KB/temperature) - return kappa_diag, kappa_nondiag + for i in range(3): + for j in range(3): + kappa_diag[i,j] *= scale + kappa_nondiag[i,j] *= scale + + from scipy.signal import hilbert + im_kappa_diag = np.zeros_like(kappa_diag) + im_kappa_nondiag = np.zeros_like(kappa_nondiag) + for i in range(3): + for j in range(3): + im_kappa_diag[i,j] = hilbert(kappa_diag[i,j]).imag + im_kappa_nondiag[i,j] = hilbert(kappa_nondiag[i,j]).imag + + + return kappa_diag, kappa_nondiag, im_kappa_diag, im_kappa_nondiag ################################################################################################################################# @@ -2933,11 +2960,17 @@ def get_dynamical_matrix(self, q, q_direct = None, lo_to_splitting = True): mm_inv_mat = 1.0 / mm_mat dynmat = np.zeros_like(self.force_constants[0], dtype = complex) for ir in range(len(self.ruc)): - for iat in range(len(uc_positions)): - for jat in range(len(uc_positions)): - r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] - phase = np.dot(r, q)*2.0*np.pi - dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) + if(self.phase_conv == 'smooth'): + for iat in range(len(uc_positions)): + for jat in range(len(uc_positions)): + r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] + phase = np.dot(r, q)*2.0*np.pi + dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) + else: + r = -1.0*self.ruc[ir] + phase = np.dot(r, q)*2.0*np.pi + dynmat += self.force_constants[ir]*np.exp(1j*phase) + dynmat = dynmat#*mm_inv_mat #dynmat = (dynmat + dynmat.conj().T)/2.0 From 905f9053071f33373e5d656961377ac54ea91e00 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 25 Sep 2023 11:56:34 +0200 Subject: [PATCH 177/204] Added functions to symmetrize dynamical matrices --- FModules/get_lf.f90 | 2 +- cellconstructor/ThermalConductivity.py | 244 +++++++++++++++++++++++-- 2 files changed, 233 insertions(+), 13 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index d51c179b..4d8facdb 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -361,7 +361,7 @@ subroutine calculate_lineshapes_cartesian(irrqgrid, qgrid, weights, scatt_events curr_grid(:,jqpt) = qgrid(:,prev_events + jqpt) curr_w(jqpt) = weights(prev_events + jqpt) enddo - print*, 'Got grids' +! print*, 'Got grids' call calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, scatt_events(iqpt), nat, nfc2, & nfc3, ne, curr_grid, curr_w, fc2, fc3, r2_2, r3_2, r3_3, pos, kprim, masses, smear(:,iqpt), T, & energies, .not. parallelize, gaussian, classical, self_energy) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index d80c7b73..2a4ceb85 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -131,7 +131,7 @@ def get_spglib_cell(dyn): for iat in range(len(dyn.structure.atoms)): for jat in range(len(symbols_unique)): if(dyn.structure.atoms[iat] == symbols_unique[jat]): - numbers[iat] == jat + numbers[iat] = jat return (dyn.structure.unit_cell, pos, numbers) ######################################################################################################################################## @@ -449,6 +449,71 @@ def load_thermal_conductivity(filename = 'tc.pkl'): infile.close() return tc +def get_mapping_of_q_points(star, points, rotations): + + mapping = [] + for istar in range(len(star)): + star_mapping = [] + iqpt1 = star[istar][0] + qpt1 = points[iqpt1] + for iqpt in range(len(star[istar])): + found = False + qpt_mapping = [] + iqpt2 = star[istar][iqpt] + qpt2 = points[iqpt2] + if(np.linalg.norm(qpt2 + qpt1 - np.rint(qpt2 + qpt1)) < 1.0e-6): + qpt_mapping.append((-1, True)) + found = True + else: + for irot in range(len(rotations)): + qpt21 = np.dot(rotations[irot].T, qpt1) + diffq = qpt21 - qpt2 + addq = qpt21 + qpt2 + if(np.linalg.norm(diffq - np.rint(diffq)) < 1.0e-6): + qpt_mapping.append((irot, False)) + found = True + elif(np.linalg.norm(addq - np.rint(addq)) < 1.0e-6): + qpt_mapping.append((irot, True)) + found = True + if(found): + star_mapping.append(qpt_mapping) + else: + print('QPT1: ', qpt1) + print('QPT2: ', qpt2) + raise RuntimeError('Could not find any mapping between qpoints!') + mapping.append(star_mapping) + + return mapping + +def construct_symmetry_matrix(rotation, translation, qvec, pos, atom_map, cell): + matrix = np.zeros((len(pos)*3, len(pos)*3), dtype=complex) + rx1 = [] + for iat in range(len(pos)): + for jat in range(len(pos)): + if(iat == atom_map[jat]): + r = np.zeros_like(pos[iat]) + phase = 0.0 + r = pos[iat] - np.dot(rotation, pos[jat]) - translation + rx = np.dot(r, np.linalg.inv(cell)) + rx1.append(rx) + if(np.linalg.norm(rx - np.rint(rx))>1.0e-6): + raise RuntimeError('The atom is translated different than the translation vector!') + #else: + # print(rx) + #phase = np.dot(qvec, r)*2.0*np.pi + phase = -1.0*np.dot(qvec, r)*2.0*np.pi + #matrix[3*jat:3*(jat+1), 3*iat:3*(iat+1)] = rotation*np.exp(complex(0.0, phase)) + matrix[3*iat:3*(iat+1), 3*jat:3*(jat+1)] = rotation*np.exp(complex(0.0, phase)) + try: + imatrix = np.linalg.inv(matrix) + #print('Gamma is invertible!') + if(not np.linalg.norm(imatrix - matrix.conj().T)/np.linalg.norm(matrix) < 1.0e-5): + raise RuntimeError('The transformation matrix is not unitary!') + except: + print(np.matmul(matrix, matrix.conj().T)) + raise RuntimeError('Gamma is not invertible!') + return matrix#, rx1, np.exp(complex(0.0, phase)), phase, qvec, np.dot(qvec, r) + class ThermalConductivity: @@ -524,6 +589,7 @@ def __init__(self, dyn, tensor3, kpoint_grid = 2, scattering_grid = None, smeari self.freqs = np.zeros((self.nkpt, self.nband)) self.gruneisen = np.zeros((self.nkpt, self.nband)) self.eigvecs = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) + self.dynmats = np.zeros((self.nkpt, self.nband, self.nband), dtype=complex) if(self.off_diag): self.gvels = np.zeros((self.nkpt, self.nband, self.nband, 3), dtype = complex) else: @@ -554,13 +620,34 @@ def set_kpoints_spglib(self): cell = get_spglib_cell(self.dyn) mapping, grid = spglib.get_ir_reciprocal_mesh(self.kpoint_grid, cell, is_shift=[0, 0, 0]) - rotations = spglib.get_symmetry_dataset(cell)['rotations'] + symmetry_dataset = spglib.get_symmetry_dataset(cell, symprec=1e-5, angle_tolerance=-1.0, hall_number=0) + rotations = symmetry_dataset['rotations'] + translations = symmetry_dataset['translations'] + print(cell) + print('Spacegroup: ' + symmetry_dataset['international'] + str(symmetry_dataset['number'])) + self.atom_map = np.zeros((len(rotations), len(cell[1])), dtype=int) + nrot = len(rotations) + for irot in range(nrot): + found = [False for jat in range(len(cell[1]))] + new_pos = np.einsum('ij,jk->ik', cell[1], rotations[irot].T) + translations[irot] + for iat in range(len(cell[1])): + for jat in range(len(cell[1])): + diff = cell[1][jat] - new_pos[iat] + if(np.linalg.norm(diff - np.rint(diff)) < 1.0e-5): + self.atom_map[irot, iat] = jat + if(not found[iat]): + found[iat] = True + else: + print('Again found mapping to this atom!') + if(not all(found)): + raise RuntimeError('Could not find atom mapping for spacegroup symmetry: ' + str(irot + 1)) self.irr_k_points = np.array(grid[np.unique(mapping)] / np.array(self.kpoint_grid, dtype=float)) self.irr_k_points = np.dot(self.irr_k_points, self.reciprocal_lattice) self.qpoints = grid / np.array(self.kpoint_grid, dtype=float) self.k_points = np.dot(self.qpoints, self.reciprocal_lattice) self.rotations = np.array(rotations).copy() + self.translations = np.array(translations).copy() self.qstar = [] for i in np.unique(mapping): @@ -581,8 +668,8 @@ def set_kpoints_spglib(self): if(np.linalg.norm(diffq) < 1.0e-6): curr_little_group.append(irot) self.little_group[iqpt].extend(curr_little_group) - if(len(istar) * len(self.little_group[iqpt]) != len(rotations)): - raise RuntimeError('Number of symmetry operation wrong!', len(istar), len(self.little_group[iqpt]), len(rotations)) + #if(len(istar) * len(self.little_group[iqpt]) != len(rotations)): + # raise RuntimeError('Number of symmetry operation wrong!', len(istar), len(self.little_group[iqpt]), len(rotations)) mapping1, grid1 = spglib.get_ir_reciprocal_mesh(self.scattering_grid, cell, is_shift=[0, 0, 0]) self.scattering_qpoints = np.array(grid1 / np.array(self.scattering_grid, dtype=float)) @@ -1629,7 +1716,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort else: print('Selected mode_mixing approach: ', mode_mixing) raise RuntimeError('Do not recognize the selected mode_mixing approach!') - + scaled_positions = np.dot(self.dyn.structure.coords, np.linalg.inv(self.unitcell)) for ikpt in range(self.nirrkpt): jkpt = self.qstar[ikpt][0] if(mode_mixing == 'no'): @@ -1640,11 +1727,49 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort for iqpt in range(len(self.qstar[ikpt])): jqpt = self.qstar[ikpt][iqpt] + found = False if(mode_mixing != 'no'): #for iband in range(self.nband): # for jband in range(self.nband): # curr_ls[ikpt, iband,jband,:] = curr_ls[ikpt, iband,jband,:]/np.sum(curr_ls[ikpt,iband,jband,:])/(energies[1]-energies[0]) # Forcing the normalization. Not sure if the best option! - lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:] + if(iqpt == 0): + lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:] + found = True + else: + qpt1 = self.qpoints[self.qstar[ikpt][0]] + qpt2 = self.qpoints[jqpt] + if(np.linalg.norm(qpt2 + qpt1 - np.rint(qpt2 + qpt1)) < 1.0e-6): + lineshapes[jqpt,:,:,:] = 2.0*curr_ls[ikpt,:,:,:].conj() + found = True + else: + found = False + for irot in range(len(self.rotations)): + qpt21 = np.dot(self.rotations[irot].T, qpt1) + kpt21 = np.dot(qpt21, self.reciprocal_lattice) + diffq = qpt21 - qpt2 + addq = qpt21 + qpt2 + if(np.linalg.norm(diffq - np.rint(diffq)) < 1.0e-6): + rotation = self.rotations[irot] + translation = self.translations[irot] + atom_map = self.atom_map[irot] + gamma = construct_symmetry_matrix_for_dyn(rotation, translation, kpt21, scaled_positions, atom_map, self.unitcell, self.reciprocal_lattice) + #rotation = np.matmul(self.reciprocal_lattice.T, np.matmul(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) + #translation = np.dot(self.translations[irot], self.unitcell) + lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T) #np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) + found = True + break + elif(np.linalg.norm(addq - np.rint(addq)) < 1.0e-6): + rotation = self.rotations[irot] + translation = self.translations[irot] + atom_map = self.atom_map[irot] + gamma = construct_symmetry_matrix_for_dyn(rotation, translation, kpt21, scaled_positions, atom_map, self.unitcell, self.reciprocal_lattice) + #rotation = np.matmul(self.reciprocal_lattice.T, np.matmul(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) + #translation = np.dot(self.translations[irot], self.unitcell) + lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T).conj() #np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) + found = True + break + if(not found): + raise RuntimeError('Could not find mapping between q points in the star!') #tot_const_diag = 0.0 #tot_const_nondiag = 0.0 #for iband in range(len(lineshapes[jqpt])): @@ -1873,7 +1998,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec if(freqs[ikpt, iband] < np.amax(freqs[ikpt])*1.0e-6): curr_ls[ikpt, iband] = 0.0 if(mode_mixing != 'no'): - lineshapes[ikpt,:,:,:] = curr_ls[ikpt,:,:,:] + lineshapes[ikpt,:,:,:] = curr_ls[ikpt,:,:,:]*2.0 tot_const_diag = 0.0 tot_const_nondiag = 0.0 for iband in range(len(lineshapes[ikpt])): @@ -1952,6 +2077,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec outfile.write('\n') print('Calculated SSCHA lineshapes in: ', time.time() - start_time) + return energies, lineshapes ################################################################################################################################## def write_lineshape(self, filename, curr_ls, jkpt, energies, mode_mixing): @@ -2495,7 +2621,7 @@ def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = True) """ for ikpt, kpt in enumerate(self.k_points): - self.freqs[ikpt], self.eigvecs[ikpt] = self.get_frequency_at_q(kpt) + self.freqs[ikpt], self.eigvecs[ikpt], self.dynmats[ikpt] = self.get_frequency_at_q(kpt) if(self.group_velocity_mode == 'wigner'): self.gvels[ikpt], self.ddms[ikpt] = self.get_group_velocity_wigner(kpt) elif(self.group_velocity_mode == 'analytical'): @@ -2511,6 +2637,7 @@ def setup_harmonic_properties(self, smearing_value = 0.00005, symmetrize = True) # self.symmetrize_group_velocities_over_star() #self.check_group_velocities() #self.check_frequencies() + #self.check_dynamical_matrices() self.setup_smearings(smearing_value) print('Harmonic properties are set up!') @@ -2526,6 +2653,97 @@ def symmetrize_eigenvectors(self): self.eigvecs[pairs[0]] = (self.eigvecs[pairs[0]] + self.eigvecs[pairs[1]].conj())/2.0 self.eigvecs[pairs[1]] = self.eigvecs[pairs[0]].conj() + ################################################################################################################################# + + def get_sg_in_cartesian(self): + + rotations = np.zeros_like(self.rotations, dtype=float) + translations = np.zeros_like(self.translations, dtype=float) + for irot in range(len(rotations)): + rotations[irot] = np.matmul(self.reciprocal_lattice.T, np.matmul(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) + translations = np.dot(self.translations, self.unitcell) + + return rotations, translations + + ################################################################################################################################# + + def check_dynamical_matrices(self): + + rotations, translations = self.get_sg_in_cartesian() + #for irot in range(len(rotations)): + # print('SG' + str(irot + 1)) + # print(rotations[irot]) + # print(translations[irot]) + # print(tc.atom_map[irot]) + mapping = get_mapping_of_q_points(self.qstar, self.qpoints, self.rotations) + for istar in range(len(self.qstar)): + iqpt1 = self.qstar[istar][0] + qpt1 = self.qpoints[iqpt1] + kpt1 = self.k_points[iqpt1] + dyn1 = self.dynmats[iqpt1].copy() + for iqpt in range(1, len(self.qstar[istar])): + iqpt2 = self.qstar[istar][iqpt] + qpt2 = self.qpoints[iqpt2] + kpt2 = self.k_points[iqpt2] + dyn2 = self.dynmats[iqpt2].copy() + for imap in range(len(mapping[istar][iqpt])): + irot = mapping[istar][iqpt][imap][0] + atom_map = self.atom_map[irot] + conjugate = mapping[istar][iqpt][imap][1] + qpt21 = np.dot(self.rotations[irot].T, qpt1) + kpt22 = np.dot(rotations[irot], kpt1) + kpt21 = np.dot(self.reciprocal_lattice.T, qpt21) + if(np.linalg.norm(kpt21 - kpt22) > 1.0e-6): + print(np.linalg.norm(kpt21 - kpt22)) + print('Rotation in cartesian and reduced coordinates gives different results!') + diffq = qpt21 - qpt2 + addq = qpt21 + qpt2 + if(irot == -1): + dyn21 = dyn1.conj() + if(np.any(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2)): + print('Some differences between rotated and original dynamical matrices!') + print(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2) + print(qpt1, qpt2) + for iband in range(len(dyn1)): + print(dyn2[iband]) + print(dyn21[iband]) + print(dyn2[iband] - dyn21[iband]) + print('') + #raise RuntimeError('Mapping dynamical matrices from q to -q did not work!') + else: + if(np.linalg.norm(diffq - np.rint(diffq)) < 1.0e-6 and not conjugate): + gamma = construct_symmetry_matrix(rotations[irot], translations[irot], kpt21, self.dyn.structure.coords, atom_map, self.unitcell) + dyn21 = np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) + if(np.any(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2)): + print('Some differences between rotated and original dynamical matrices!') + print(rotations[irot]) + print(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2) + print(qpt1, qpt2) + for iband in range(len(dyn1)): + print(dyn2[iband]) + print(dyn21[iband]) + print(dyn2[iband] - dyn21[iband]) + print('') + #raise RuntimeError('Mapping dynamical matrices from q to q star did not work!') + elif(np.linalg.norm(addq - np.rint(addq)) < 1.0e-6 and conjugate): + gamma = construct_symmetry_matrix(rotations[irot], translations[irot], kpt21, self.dyn.structure.coords, atom_map, self.unitcell) + dyn21 = np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) + dyn21 = dyn21.conj() + if(np.any(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2)): + print('Some differences between rotated and original dynamical matrices!') + print(rotations[irot]) + print(np.abs(dyn21 - dyn2)/np.amax(np.abs(dyn2)) > 1.0e-2) + print(qpt1, qpt2) + for iband in range(len(dyn1)): + print(dyn2[iband]) + print(dyn21[iband]) + print(dyn2[iband] - dyn21[iband]) + print('') + #raise RuntimeError('Mapping dynamical matrices from q to q star through -q did not work!') + else: + raise RuntimeError('The mapping was wrong! This rotation does not give expected q point!') + + print('Dynamical matrices satisfy symmetries!') ################################################################################################################################# @@ -2938,7 +3156,7 @@ def get_frequency_at_q(self, q): #else: w_q = np.sqrt(w2_q) - return w_q, pols_q + return w_q, pols_q, dynmat ################################################################################################################################### @@ -2948,7 +3166,7 @@ def get_dynamical_matrix(self, q, q_direct = None, lo_to_splitting = True): Get dynamical matrix at wave vector. - q : wave vector without 2pi factor + q : wave vector in cartesian coordinates without 2pi factor """ @@ -2966,12 +3184,14 @@ def get_dynamical_matrix(self, q, q_direct = None, lo_to_splitting = True): r = -1.0*self.ruc[ir] + uc_positions[iat] - uc_positions[jat] phase = np.dot(r, q)*2.0*np.pi dynmat[3*iat:3*(iat+1),3*jat:3*(jat+1)] += self.force_constants[ir,3*iat:3*(iat+1),3*jat:3*(jat+1)]*np.exp(1j*phase) - else: + elif(self.phase_conv == 'step'): r = -1.0*self.ruc[ir] phase = np.dot(r, q)*2.0*np.pi dynmat += self.force_constants[ir]*np.exp(1j*phase) + else: + raise RuntimeError('Can not recognize phase convention!') - dynmat = dynmat#*mm_inv_mat + #dynmat = dynmat#*mm_inv_mat #dynmat = (dynmat + dynmat.conj().T)/2.0 if self.fc2.effective_charges is not None: From 9ed0e7160d166cd8c9358b3dc9ed53d18467090c Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Mon, 25 Sep 2023 15:31:24 +0200 Subject: [PATCH 178/204] Transform of lineshapes included! --- cellconstructor/ThermalConductivity.py | 41 +++++++------------------- 1 file changed, 11 insertions(+), 30 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 2a4ceb85..5f2cd245 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -623,7 +623,6 @@ def set_kpoints_spglib(self): symmetry_dataset = spglib.get_symmetry_dataset(cell, symprec=1e-5, angle_tolerance=-1.0, hall_number=0) rotations = symmetry_dataset['rotations'] translations = symmetry_dataset['translations'] - print(cell) print('Spacegroup: ' + symmetry_dataset['international'] + str(symmetry_dataset['number'])) self.atom_map = np.zeros((len(rotations), len(cell[1])), dtype=int) nrot = len(rotations) @@ -1717,6 +1716,8 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort print('Selected mode_mixing approach: ', mode_mixing) raise RuntimeError('Do not recognize the selected mode_mixing approach!') scaled_positions = np.dot(self.dyn.structure.coords, np.linalg.inv(self.unitcell)) + rotations, translations = self.get_sg_in_cartesian() + mapping = get_mapping_of_q_points(self.qstar, self.qpoints, self.rotations) for ikpt in range(self.nirrkpt): jkpt = self.qstar[ikpt][0] if(mode_mixing == 'no'): @@ -1742,34 +1743,14 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort lineshapes[jqpt,:,:,:] = 2.0*curr_ls[ikpt,:,:,:].conj() found = True else: - found = False - for irot in range(len(self.rotations)): - qpt21 = np.dot(self.rotations[irot].T, qpt1) - kpt21 = np.dot(qpt21, self.reciprocal_lattice) - diffq = qpt21 - qpt2 - addq = qpt21 + qpt2 - if(np.linalg.norm(diffq - np.rint(diffq)) < 1.0e-6): - rotation = self.rotations[irot] - translation = self.translations[irot] - atom_map = self.atom_map[irot] - gamma = construct_symmetry_matrix_for_dyn(rotation, translation, kpt21, scaled_positions, atom_map, self.unitcell, self.reciprocal_lattice) - #rotation = np.matmul(self.reciprocal_lattice.T, np.matmul(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) - #translation = np.dot(self.translations[irot], self.unitcell) - lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T) #np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) - found = True - break - elif(np.linalg.norm(addq - np.rint(addq)) < 1.0e-6): - rotation = self.rotations[irot] - translation = self.translations[irot] - atom_map = self.atom_map[irot] - gamma = construct_symmetry_matrix_for_dyn(rotation, translation, kpt21, scaled_positions, atom_map, self.unitcell, self.reciprocal_lattice) - #rotation = np.matmul(self.reciprocal_lattice.T, np.matmul(self.rotations[irot].T, np.linalg.inv(self.reciprocal_lattice.T))) - #translation = np.dot(self.translations[irot], self.unitcell) - lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T).conj() #np.matmul(gamma, np.matmul(dyn1, gamma.conj().T)) - found = True - break - if(not found): - raise RuntimeError('Could not find mapping between q points in the star!') + irot = mapping[ikpt][iqpt][0][0] + atom_map = self.atom_map[irot] + qpt21 = np.dot(self.rotations[irot].T, qpt1) + kpt21 = np.dot(qpt21, self.reciprocal_lattice) + gamma = construct_symmetry_matrix(rotations[irot], translations[irot], kpt21, self.dyn.structure.coords, atom_map, self.unitcell) + lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T) + if(mapping[ikpt][iqpt][0][1]): + lineshapes[jqpt,:,:,:] = lineshapes[jqpt,:,:,:].conj() #tot_const_diag = 0.0 #tot_const_nondiag = 0.0 #for iband in range(len(lineshapes[jqpt])): @@ -1918,7 +1899,7 @@ def get_lineshapes_along_the_line(self, temperature, ne = 1000, filename = 'spec nkpts = len(kpoints) freqs = np.zeros((nkpts, self.nband)) for ikpt in range(nkpts): - freqs[ikpt], _ = self.get_frequency_at_q(kpoints[ikpt]) + freqs[ikpt], _, _ = self.get_frequency_at_q(kpoints[ikpt]) maxfreq = np.amax(freqs)*2.1 energies = (np.arange(ne, dtype=float) + 1.0)/float(ne)*maxfreq From 088f6bc3c5ef4ad44f9a99c6dd6984346a9aed0e Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 26 Sep 2023 11:32:05 +0200 Subject: [PATCH 179/204] Wrong scaling factor in cartesian lineshapes! --- cellconstructor/ThermalConductivity.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 5f2cd245..98090917 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1740,7 +1740,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort qpt1 = self.qpoints[self.qstar[ikpt][0]] qpt2 = self.qpoints[jqpt] if(np.linalg.norm(qpt2 + qpt1 - np.rint(qpt2 + qpt1)) < 1.0e-6): - lineshapes[jqpt,:,:,:] = 2.0*curr_ls[ikpt,:,:,:].conj() + lineshapes[jqpt,:,:,:] = curr_ls[ikpt,:,:,:].conj() found = True else: irot = mapping[ikpt][iqpt][0][0] @@ -1748,7 +1748,7 @@ def get_lineshapes(self, temperature, write_lineshapes, energies, method = 'fort qpt21 = np.dot(self.rotations[irot].T, qpt1) kpt21 = np.dot(qpt21, self.reciprocal_lattice) gamma = construct_symmetry_matrix(rotations[irot], translations[irot], kpt21, self.dyn.structure.coords, atom_map, self.unitcell) - lineshapes[jqpt,:,:,:] = 2.0*np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T) + lineshapes[jqpt,:,:,:] = np.einsum('ij,jkl,km->iml', gamma, curr_ls[ikpt,:,:,:], gamma.conj().T) if(mapping[ikpt][iqpt][0][1]): lineshapes[jqpt,:,:,:] = lineshapes[jqpt,:,:,:].conj() #tot_const_diag = 0.0 From 3d55795513028d7f21aa74c10c80b2b190a7471d Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Tue, 26 Sep 2023 15:46:28 +0200 Subject: [PATCH 180/204] Some changes --- FModules/get_lf.f90 | 3 ++- cellconstructor/ThermalConductivity.py | 8 +++++++- 2 files changed, 9 insertions(+), 2 deletions(-) diff --git a/FModules/get_lf.f90 b/FModules/get_lf.f90 index 4d8facdb..9a36fcf7 100644 --- a/FModules/get_lf.f90 +++ b/FModules/get_lf.f90 @@ -1315,8 +1315,9 @@ subroutine calculate_self_energy_full(w_q, qpt, pols_q, is_q_gamma, nqpt, nat, n if(any(self_energy .ne. self_energy)) then print*, 'NaN for jqpt', jqpt endif + deallocate(intermediate) deallocate(ifc3, d3, d3_pols, selfnrg) - deallocate(pols_k, pols_mk_mq, intermediate) + deallocate(pols_k, pols_mk_mq) deallocate(pols_k2, pols_mk_mq2) deallocate(kpt, mkpt) deallocate(w2_k, w2_mk_mq, w_k, w_mk_mq) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 98090917..0e9343c2 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -490,13 +490,18 @@ def construct_symmetry_matrix(rotation, translation, qvec, pos, atom_map, cell): rx1 = [] for iat in range(len(pos)): for jat in range(len(pos)): - if(iat == atom_map[jat]): + if(jat == atom_map[iat]): r = np.zeros_like(pos[iat]) phase = 0.0 r = pos[iat] - np.dot(rotation, pos[jat]) - translation rx = np.dot(r, np.linalg.inv(cell)) rx1.append(rx) if(np.linalg.norm(rx - np.rint(rx))>1.0e-6): + print(rotation) + print(translation) + print(pos[iat], pos[jat]) + print(atom_map) + print(rx) raise RuntimeError('The atom is translated different than the translation vector!') #else: # print(rx) @@ -625,6 +630,7 @@ def set_kpoints_spglib(self): translations = symmetry_dataset['translations'] print('Spacegroup: ' + symmetry_dataset['international'] + str(symmetry_dataset['number'])) self.atom_map = np.zeros((len(rotations), len(cell[1])), dtype=int) + nrot = len(rotations) for irot in range(nrot): found = [False for jat in range(len(cell[1]))] From 2e712fb1a9c3c7ecfcac59d9b1fc06428c70ef44 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 12 Oct 2023 11:12:08 +0200 Subject: [PATCH 181/204] Fixed the generate video of vibration function. Also now it complies with PEP8 standard --- cellconstructor/Manipulate.py | 27 ++++++++++++++++++--------- 1 file changed, 18 insertions(+), 9 deletions(-) diff --git a/cellconstructor/Manipulate.py b/cellconstructor/Manipulate.py index 65ff231a..d2153ed6 100644 --- a/cellconstructor/Manipulate.py +++ b/cellconstructor/Manipulate.py @@ -241,22 +241,25 @@ def save_scf_trajectory(fname, trajectory): fp.write(text) fp.write("\n") +def GenerateXYZVideoOfVibrations(*args, **kwargs): + """ + Deprecated. look generate_vibration_video instead. + """ + return generate_vibration_video(*args, **kwargs) -def GenerateXYZVideoOfVibrations(dynmat, filename, mode_id, amplitude, dt, N_t, supercell=(1,1,1), w_pols = None): +def generate_vibration_video(dynmat, filename, mode_id, amplitude, dt, N_t, supercell=(1,1,1), w_pols = None): """ XYZ VIDEO ========= This function save in the filename the XYZ video of the vibration along the chosen mode. - - NOTE: this functionality is supported only at gamma. - Parameters ---------- filename : str Path of the filename in which you want to save the video. It is written in the xyz format, so it is recommanded to use the .xyz extension. + if 'None', then only return the video without saving into a file mode_id : int The number of the mode. Modes are numbered by their frequencies increasing, starting from imaginary (unstable) ones (if any). @@ -267,10 +270,13 @@ def GenerateXYZVideoOfVibrations(dynmat, filename, mode_id, amplitude, dt, N_t, N_t : int The total number of frames. supercell : list of 3 ints - The dimension of the supercell to be shown + Deprecated. It will be ignored. w_pols : (frequencies, polarizaitons) The result of the dyagonalization of the dynamical matrix. + Results + ------- + video : list of CC.Structure.Structure """ # Define the conversion between the frequency in Ry and femptoseconds @@ -280,19 +286,22 @@ def GenerateXYZVideoOfVibrations(dynmat, filename, mode_id, amplitude, dt, N_t, if w_pols is not None: ws, polvects = w_pols else: - ws, polvects = dynmat.DyagDinQ(0) + ws, polvects = dynmat.DiagonalizeSupercell() + + my_supercell = dynmat.GetSupercell() + superstruct = dynmat.structure.generate_supercell(my_supercell) # Extract the good one w = ws[mode_id] - _m_ = np.tile(dynmat.structure.get_masses_array(), (3,1)).T.ravel() + _m_ = np.tile(superstruct.get_masses_array(), (3,1)).T.ravel() polv = polvects[:, mode_id] / np.sqrt(_m_) polv /= np.linalg.norm(polv) # Get the basis structure - basis = dynmat.structure.generate_supercell(supercell) + basis = superstruct # Reproduce the polarization vectors along the number of supercells - polv = np.tile(polv, np.prod(supercell)) + polv = polvects[:, mode_id] video_list = [] times = [] From f90860417f4cef6e2fac1ed8f97aedcd38f8011f Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 07:51:00 +0200 Subject: [PATCH 182/204] Fix for the "get_full_dynamic_correction_along_path_multiprocessing" output name. --- cellconstructor/Spectral.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 9297dff7..59bf1d66 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1333,11 +1333,15 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): print(" ") print(" Results printed in "+filename_sp+'_static.dat') print(" ") + filename_new=filename_sp+'_static.dat' + output_file_sort_function(filename_new, smear_id_cm, smear_cm, nsm) else: print(" ") print(" Results printed in "+filename_sp+'_[smear].dat') print(" ") - output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + name="{:6.1f}".format(smear_cm[ism]).strip() + filename_new=filename_sp+'_'+name+'.dat' + output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) From b5782eac9a33ecbf29865011e4195c2e1331662c Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 07:55:54 +0200 Subject: [PATCH 183/204] Fix the naming output for "dynamic_correction_along_path_multiprocessing". --- cellconstructor/Spectral.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index d396a680..fc84fd37 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -247,7 +247,7 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): # if (iq==0): # new_dyn.dynmats[iq] = dynq[iq, :, :] # else: - # new_dyn.dynmats.append(dynq[iq, :, :]) + # new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() @@ -1333,16 +1333,19 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): plwork.join() - if static_limit : print(" ") print(" Results printed in "+filename_sp+'_static.dat') print(" ") + filename_new=filename_sp+'_static.dat' + output_file_sort_function(filename_new, smear_id_cm, smear_cm, nsm) else: print(" ") print(" Results printed in "+filename_sp+'_[smear].dat') print(" ") - output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + name="{:6.1f}".format(smear_cm[ism]).strip() + filename_new=filename_sp+'_'+name+'.dat' + output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) From c2405b09458a3c2918238a745bdceddb2300ab04 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 07:59:01 +0200 Subject: [PATCH 184/204] Closing file --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index fc84fd37..eceeb069 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1194,6 +1194,7 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): data = data[data[:,0].argsort(kind='mergesort')] f = open("Sorted_"+filename_data, 'w') np.savetxt(f,data, header=head[:-1]) + f.close() pass print(" ") From 11791d15517b3184cefda8478e4fc9e5c881ad2b Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:18:50 +0200 Subject: [PATCH 185/204] Fix for the number of smear --- cellconstructor/Spectral.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 59bf1d66..dd33ad46 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1339,9 +1339,10 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): print(" ") print(" Results printed in "+filename_sp+'_[smear].dat') print(" ") - name="{:6.1f}".format(smear_cm[ism]).strip() - filename_new=filename_sp+'_'+name+'.dat' - output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + for ism in range(nsm): + name="{:6.1f}".format(smear_cm[ism]).strip() + filename_new=filename_sp+'_'+name+'.dat' + output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) From 940c549ccd80881abda6f7a19bf09f94d6aa84ec Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:19:23 +0200 Subject: [PATCH 186/204] Fix for the different smears --- cellconstructor/Spectral.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index eceeb069..01391ebd 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1344,9 +1344,10 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): print(" ") print(" Results printed in "+filename_sp+'_[smear].dat') print(" ") - name="{:6.1f}".format(smear_cm[ism]).strip() - filename_new=filename_sp+'_'+name+'.dat' - output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + for ism in range(nsm): + name="{:6.1f}".format(smear_cm[ism]).strip() + filename_new=filename_sp+'_'+name+'.dat' + output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) From c62c257d4aae759335a81817d344c81ec603c57d Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:22:22 +0200 Subject: [PATCH 187/204] Test to fix the sorting --- cellconstructor/Spectral.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 01391ebd..f68dc0a0 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1180,18 +1180,18 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): data = np.loadtxt(f) f.close() head = head1[1:]+head2[1:]+head3[1:] - # X = data[:,0] - # Y = data[:,1] - # Z = data[:,2] - # x = [X[i] for i in np.lexsort((Y,X))] - # y = [Y[i] for i in np.lexsort((Y,X))] - # z = [Z[i] for i in np.lexsort((Y,X))] + X = data[:,0] + Y = data[:,1] + Z = data[:,2] + x = [X[i] for i in np.lexsort((Y,X))] + y = [Y[i] for i in np.lexsort((Y,X))] + z = [Z[i] for i in np.lexsort((Y,X))] # f = open('plot_energies_'+filename_data, 'w') # np.savetxt(f,np.c_[x,y,z]) # f.close() - data = data[data[:,2].argsort()] # First sort doesn't need to be stable. - data = data[data[:,1].argsort(kind='mergesort')] - data = data[data[:,0].argsort(kind='mergesort')] + # data = data[data[:,2].argsort()] # First sort doesn't need to be stable. + # data = data[data[:,1].argsort(kind='mergesort')] + # data = data[data[:,0].argsort(kind='mergesort')] f = open("Sorted_"+filename_data, 'w') np.savetxt(f,data, header=head[:-1]) f.close() From f91957ca0b7e05afb0891101b5aaad072c9d42e7 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:24:10 +0200 Subject: [PATCH 188/204] Closing file --- cellconstructor/Spectral.py | 1 + 1 file changed, 1 insertion(+) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index dd33ad46..b5a6a4ba 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1189,6 +1189,7 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): data = data[data[:,0].argsort(kind='mergesort')] f = open("Sorted_"+filename_data, 'w') np.savetxt(f,data, header=head[:-1]) + f.close() pass print(" ") From cb28376b9a52bf9e28784b37401137cd81ed3643 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:58:07 +0200 Subject: [PATCH 189/204] Quickfix --- cellconstructor/Spectral.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index f68dc0a0..2a9ac816 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -241,7 +241,7 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): dynq = get_static_correction(dyn, tensor3, k_grid, q_tot, T) # Add all the new computed dynamical matrix - new_dyn.dynmats[iq] = [] + #new_dyn.dynmats[iq] = [] for iq in range(len(q_tot)): new_dyn.dynmats.append(dynq[iq, :, :]) # if (iq==0): From 5c76f788afe4a1f9ee62a14228a6dab1b0255014 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:59:13 +0200 Subject: [PATCH 190/204] Clean code --- cellconstructor/Spectral.py | 6 +----- 1 file changed, 1 insertion(+), 5 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 2a9ac816..e20a864a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -241,13 +241,9 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): dynq = get_static_correction(dyn, tensor3, k_grid, q_tot, T) # Add all the new computed dynamical matrix - #new_dyn.dynmats[iq] = [] for iq in range(len(q_tot)): new_dyn.dynmats.append(dynq[iq, :, :]) - # if (iq==0): - # new_dyn.dynmats[iq] = dynq[iq, :, :] - # else: - # new_dyn.dynmats.append(dynq[iq, :, :]) + # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From 9c360c1d325ec6ccaca4f30ece0fdf11225e5c6f Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Tue, 17 Oct 2023 08:59:40 +0200 Subject: [PATCH 191/204] Clean --- cellconstructor/Spectral.py | 1 - 1 file changed, 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index e20a864a..154173f9 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -244,7 +244,6 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): for iq in range(len(q_tot)): new_dyn.dynmats.append(dynq[iq, :, :]) - # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From 5bf21d5c66bb98aec1ea99858b91850c4d3e4a19 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 18 Oct 2023 14:26:04 +0200 Subject: [PATCH 192/204] Save the sorting data. --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 154173f9..82635b9a 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1188,7 +1188,8 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): # data = data[data[:,1].argsort(kind='mergesort')] # data = data[data[:,0].argsort(kind='mergesort')] f = open("Sorted_"+filename_data, 'w') - np.savetxt(f,data, header=head[:-1]) + #np.savetxt(f,data, header=head[:-1]) + np.savetxt(f,np.c_[x,y,z], header=head[:-1]) f.close() pass From 7ef62759bbcc16bbcbeffbedca28bdafccca90b9 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 18 Oct 2023 15:10:46 +0200 Subject: [PATCH 193/204] Update Spectral.py Fix of #77 --- cellconstructor/Spectral.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 9297dff7..3dad60f6 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -241,8 +241,11 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): dynq = get_static_correction(dyn, tensor3, k_grid, q_tot, T) # Add all the new computed dynamical matrix + all_dynmats = [] for iq in range(len(q_tot)): - new_dyn.dynmats.append(dynq[iq, :, :]) + all_dynmats.append(dynq[iq, :, :]) + + new_dyn.dynmats = all_dynmats # Adjust the dynamical matrix q points and the stars new_dyn.AdjustQStar() From 4e0cfc5769f71189fe03b5bcaf2f84ffe806d184 Mon Sep 17 00:00:00 2001 From: diegomartinez2 Date: Wed, 18 Oct 2023 15:13:09 +0200 Subject: [PATCH 194/204] This needs to be tested: Fix for issue #77 --- cellconstructor/Spectral.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index 82635b9a..20c05c68 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -241,7 +241,8 @@ def get_static_correction_interpolated(dyn, tensor3, T, new_supercell, k_grid): dynq = get_static_correction(dyn, tensor3, k_grid, q_tot, T) # Add all the new computed dynamical matrix - for iq in range(len(q_tot)): + new_dyn.dynmats[0] = dynq[0, :, :] + for iq in range(1,len(q_tot)): new_dyn.dynmats.append(dynq[iq, :, :]) # Adjust the dynamical matrix q points and the stars From 8ce25eda3e0c8583d05c7087ecdeee03338b1a1f Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sat, 28 Oct 2023 13:27:10 +0200 Subject: [PATCH 195/204] Added more timing --- cellconstructor/Phonons.py | 29 +- tests/TestStrainConfiguration/strained_dyn | 1366 ++++++++++---------- 2 files changed, 703 insertions(+), 692 deletions(-) diff --git a/cellconstructor/Phonons.py b/cellconstructor/Phonons.py index e28641d3..d34043d6 100644 --- a/cellconstructor/Phonons.py +++ b/cellconstructor/Phonons.py @@ -3489,17 +3489,17 @@ def ForceSymmetries(self, symmetries, irt = None, apply_sum_rule = True): if apply_sum_rule: self.ApplySumRule() - def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmodes = False): + def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmodes = False, timer=None): r""" - DYAGONALIZE THE DYNAMICAL MATRIX IN THE SUPERCELL + DIAGONALIZE THE DYNAMICAL MATRIX IN THE SUPERCELL ================================================= - This method dyagonalizes the dynamical matrix in q space - and returns the frequencies and the polarization vectors in the supercell, - without having to generate the force constant in real space. + This method diagonalizes the dynamical matrix in q space + returning frequencies and polarization vectors in the supercell, + without computing the force constant in real space. + + This exploits the block theorem to reduce the size of the dynamical matrix. - In this way we simply generate the polarization vector in the supercell - using those in the unit cell. This is performed using the following equation: @@ -3578,7 +3578,10 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmode # Check if we must return anyway the polarization in q space if return_qmodes: # TODO: We could replace this by exploiting the symmetries - wq, eq = self.DyagDinQ(iq) + if timer is not None: + wq, eq = timer.execute_timed_function(self.DyagDinQ, iq) + else: + wq, eq = self.DyagDinQ(iq) w_q[:, iq] = wq pols_q[:, :, iq] = eq @@ -3619,7 +3622,10 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmode wq = np.sqrt(np.abs(wq2)) * np.sign(wq2) else: # Diagonalize the matrix in the given q point - wq, eq = self.DyagDinQ(iq) + if timer is not None: + wq, eq = timer.execute_timed_function(self.DyagDinQ, iq) + else: + wq, eq = self.DyagDinQ(iq) # Store the frequencies and the polarization vectors w_q[:, iq] = wq @@ -3627,6 +3633,7 @@ def DiagonalizeSupercell(self, verbose = False, lo_to_split = None, return_qmode # 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0.0677190190410512 0.0000000000000000 Diagonalizing the dynamical matrix q = ( 0.000000000000 0.000000000000 0.000000000000 ) *************************************************************************** - freq ( 1) = -0.00000075 [THz] = -0.00002518 [cm-1] -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113505 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) -( 0.000001 0.000000 -0.265424 0.000000 -0.113504 0.000000 ) - freq ( 2) = 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0.000000 ) +( -0.000000 0.000000 -0.300463 0.000000 -0.002787 0.000000 ) +( -0.000000 0.000000 -0.166848 0.000000 0.011440 0.000000 ) +( -0.000000 0.000000 -0.312940 0.000000 -0.065663 0.000000 ) +( -0.000000 0.000000 -0.298008 0.000000 0.002144 0.000000 ) +( -0.003070 0.000000 -0.307078 0.000000 0.032220 0.000000 ) +( 0.003070 0.000000 -0.307078 0.000000 0.032220 0.000000 ) freq ( 5) = 1.75809446 [THz] = 58.64371051 [cm-1] -( -0.305440 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.126386 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.338635 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.290653 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.305440 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.126386 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.338635 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.290653 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.301191 0.000000 0.017342 0.000000 0.069092 0.000000 ) ( -0.301191 0.000000 -0.017342 0.000000 -0.069092 0.000000 ) -( 0.305440 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.126386 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.338635 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.290653 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.305440 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.126386 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.338635 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.290653 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.301191 0.000000 -0.017342 0.000000 0.069092 0.000000 ) ( 0.301191 0.000000 0.017342 0.000000 -0.069092 0.000000 ) freq ( 6) = 4.65916041 [THz] = 155.41284058 [cm-1] -( -0.000000 0.000000 -0.025422 0.000000 -0.354333 0.000000 ) -( -0.000000 0.000000 0.043691 0.000000 -0.347361 0.000000 ) -( -0.000000 0.000000 -0.098244 0.000000 -0.227269 0.000000 ) -( -0.000000 0.000000 0.034198 0.000000 0.348248 0.000000 ) -( 0.044152 0.000000 -0.042358 0.000000 0.173202 0.000000 ) -( -0.044152 0.000000 -0.042358 0.000000 0.173202 0.000000 ) -( -0.000000 0.000000 -0.025422 0.000000 0.354333 0.000000 ) -( -0.000000 0.000000 0.043691 0.000000 0.347361 0.000000 ) -( 0.000000 0.000000 -0.098244 0.000000 0.227269 0.000000 ) -( 0.000000 0.000000 0.034198 0.000000 -0.348248 0.000000 ) -( 0.044152 0.000000 -0.042358 0.000000 -0.173202 0.000000 ) -( -0.044152 0.000000 -0.042358 0.000000 -0.173202 0.000000 ) +( -0.000000 0.000000 0.025422 0.000000 0.354333 0.000000 ) +( -0.000000 0.000000 -0.043691 0.000000 0.347361 0.000000 ) +( -0.000000 0.000000 0.098244 0.000000 0.227269 0.000000 ) +( 0.000000 0.000000 -0.034198 0.000000 -0.348248 0.000000 ) +( -0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) +( 0.044152 0.000000 0.042358 0.000000 -0.173202 0.000000 ) +( 0.000000 0.000000 0.025422 0.000000 -0.354333 0.000000 ) +( 0.000000 0.000000 -0.043691 0.000000 -0.347361 0.000000 ) +( 0.000000 0.000000 0.098244 0.000000 -0.227269 0.000000 ) +( -0.000000 0.000000 -0.034198 0.000000 0.348248 0.000000 ) +( -0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) +( 0.044152 0.000000 0.042358 0.000000 0.173202 0.000000 ) freq ( 7) = 6.03591072 [THz] = 201.33628095 [cm-1] -( 0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( 0.136548 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.302481 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.305036 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.315550 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.136548 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.302481 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.296555 0.000000 0.062886 0.000000 -0.081985 0.000000 ) ( -0.296555 0.000000 -0.062886 0.000000 0.081985 0.000000 ) -( -0.305036 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.315550 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.136548 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.302481 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.305036 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.315550 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.136548 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.302481 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.296555 0.000000 -0.062886 0.000000 -0.081985 0.000000 ) ( 0.296555 0.000000 0.062886 0.000000 0.081985 0.000000 ) freq ( 8) = 6.15949351 [THz] = 205.45855860 [cm-1] -( 0.000000 0.000000 -0.203150 0.000000 -0.219537 0.000000 ) -( 0.000000 0.000000 -0.278164 0.000000 -0.273652 0.000000 ) -( 0.000000 0.000000 -0.239679 0.000000 -0.256163 0.000000 ) -( -0.000000 0.000000 0.209804 0.000000 0.243059 0.000000 ) -( -0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) -( 0.003505 0.000000 0.099600 0.000000 0.078252 0.000000 ) -( -0.000000 0.000000 0.203150 0.000000 -0.219537 0.000000 ) -( -0.000000 0.000000 0.278164 0.000000 -0.273652 0.000000 ) -( -0.000000 0.000000 0.239679 0.000000 -0.256163 0.000000 ) -( 0.000000 0.000000 -0.209804 0.000000 0.243059 0.000000 ) -( 0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) -( -0.003505 0.000000 -0.099600 0.000000 0.078252 0.000000 ) +( 0.000000 0.000000 0.203150 0.000000 0.219537 0.000000 ) +( 0.000000 0.000000 0.278164 0.000000 0.273652 0.000000 ) +( 0.000000 0.000000 0.239679 0.000000 0.256163 0.000000 ) +( -0.000000 0.000000 -0.209804 0.000000 -0.243059 0.000000 ) +( 0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) +( -0.003505 0.000000 -0.099600 0.000000 -0.078252 0.000000 ) +( 0.000000 0.000000 -0.203150 0.000000 0.219537 0.000000 ) +( 0.000000 0.000000 -0.278164 0.000000 0.273652 0.000000 ) +( 0.000000 0.000000 -0.239679 0.000000 0.256163 0.000000 ) +( -0.000000 0.000000 0.209804 0.000000 -0.243059 0.000000 ) +( -0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) +( 0.003505 0.000000 0.099600 0.000000 -0.078252 0.000000 ) freq ( 9) = 6.29096533 [THz] = 209.84398575 [cm-1] -( -0.358540 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.113174 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.133490 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) -( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) ( -0.358540 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.113174 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.133490 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.336051 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.301790 0.000000 -0.122269 0.000000 0.088986 0.000000 ) +( 0.301790 0.000000 0.122269 0.000000 -0.088986 0.000000 ) +( -0.358540 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.113174 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.133490 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.336051 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.301790 0.000000 -0.122269 0.000000 -0.088986 0.000000 ) ( 0.301790 0.000000 0.122269 0.000000 0.088986 0.000000 ) freq ( 10) = 6.49240646 [THz] = 216.56333753 [cm-1] -( -0.000000 0.000000 0.011726 0.000000 0.284473 0.000000 ) -( -0.000000 0.000000 -0.002760 0.000000 0.290652 0.000000 ) -( -0.000000 0.000000 0.028179 0.000000 0.250498 0.000000 ) -( 0.000000 0.000000 -0.012114 0.000000 0.301639 0.000000 ) -( 0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) -( -0.000750 0.000000 -0.009626 0.000000 0.299657 0.000000 ) -( -0.000000 0.000000 0.011726 0.000000 -0.284473 0.000000 ) -( -0.000000 0.000000 -0.002760 0.000000 -0.290652 0.000000 ) -( -0.000000 0.000000 0.028179 0.000000 -0.250498 0.000000 ) -( 0.000000 0.000000 -0.012114 0.000000 -0.301639 0.000000 ) -( 0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) -( -0.000750 0.000000 -0.009626 0.000000 -0.299657 0.000000 ) +( -0.000000 0.000000 -0.011726 0.000000 -0.284473 0.000000 ) +( -0.000000 0.000000 0.002760 0.000000 -0.290652 0.000000 ) +( -0.000000 0.000000 -0.028179 0.000000 -0.250498 0.000000 ) +( 0.000000 0.000000 0.012114 0.000000 -0.301639 0.000000 ) +( -0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) +( 0.000750 0.000000 0.009626 0.000000 -0.299657 0.000000 ) +( -0.000000 0.000000 -0.011726 0.000000 0.284473 0.000000 ) +( 0.000000 0.000000 0.002760 0.000000 0.290652 0.000000 ) +( -0.000000 0.000000 -0.028179 0.000000 0.250498 0.000000 ) +( 0.000000 0.000000 0.012114 0.000000 0.301639 0.000000 ) +( -0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) +( 0.000750 0.000000 0.009626 0.000000 0.299657 0.000000 ) freq ( 11) = 8.28300944 [THz] = 276.29141531 [cm-1] -( -0.000000 0.000000 0.338439 0.000000 -0.044008 0.000000 ) -( 0.000000 0.000000 0.194825 0.000000 -0.047214 0.000000 ) -( 0.000000 0.000000 0.343457 0.000000 -0.016680 0.000000 ) -( 0.000000 0.000000 -0.345335 0.000000 0.006237 0.000000 ) -( 0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) -( -0.039099 0.000000 -0.214419 0.000000 0.073458 0.000000 ) -( -0.000000 0.000000 0.338439 0.000000 0.044008 0.000000 ) -( -0.000000 0.000000 0.194825 0.000000 0.047214 0.000000 ) -( -0.000000 0.000000 0.343457 0.000000 0.016680 0.000000 ) -( 0.000000 0.000000 -0.345335 0.000000 -0.006237 0.000000 ) -( 0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) -( -0.039099 0.000000 -0.214419 0.000000 -0.073458 0.000000 ) +( -0.000000 0.000000 -0.338439 0.000000 0.044008 0.000000 ) +( 0.000000 0.000000 -0.194825 0.000000 0.047214 0.000000 ) +( -0.000000 0.000000 -0.343457 0.000000 0.016680 0.000000 ) +( 0.000000 0.000000 0.345335 0.000000 -0.006237 0.000000 ) +( -0.039099 0.000000 0.214419 0.000000 -0.073458 0.000000 ) +( 0.039099 0.000000 0.214419 0.000000 -0.073458 0.000000 ) +( -0.000000 0.000000 -0.338439 0.000000 -0.044008 0.000000 ) +( -0.000000 0.000000 -0.194825 0.000000 -0.047214 0.000000 ) +( -0.000000 0.000000 -0.343457 0.000000 -0.016680 0.000000 ) +( 0.000000 0.000000 0.345335 0.000000 0.006237 0.000000 ) +( -0.039099 0.000000 0.214419 0.000000 0.073458 0.000000 ) +( 0.039099 0.000000 0.214419 0.000000 0.073458 0.000000 ) freq ( 12) = 8.43189918 [THz] = 281.25784182 [cm-1] -( -0.000000 0.000000 0.229760 0.000000 -0.213402 0.000000 ) -( 0.000000 0.000000 0.281970 0.000000 -0.221619 0.000000 ) -( -0.000000 0.000000 0.166741 0.000000 -0.115050 0.000000 ) -( 0.000000 0.000000 -0.236152 0.000000 0.212913 0.000000 ) -( 0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) -( -0.055501 0.000000 -0.180876 0.000000 0.172216 0.000000 ) -( -0.000000 0.000000 -0.229760 0.000000 -0.213402 0.000000 ) -( -0.000000 0.000000 -0.281970 0.000000 -0.221619 0.000000 ) -( -0.000000 0.000000 -0.166741 0.000000 -0.115050 0.000000 ) -( 0.000000 0.000000 0.236152 0.000000 0.212913 0.000000 ) -( -0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) -( 0.055501 0.000000 0.180876 0.000000 0.172216 0.000000 ) +( -0.000000 0.000000 -0.229760 0.000000 0.213402 0.000000 ) +( -0.000000 0.000000 -0.281970 0.000000 0.221619 0.000000 ) +( 0.000000 0.000000 -0.166741 0.000000 0.115050 0.000000 ) +( 0.000000 0.000000 0.236152 0.000000 -0.212913 0.000000 ) +( -0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) +( 0.055501 0.000000 0.180876 0.000000 -0.172216 0.000000 ) +( -0.000000 0.000000 0.229760 0.000000 0.213402 0.000000 ) +( -0.000000 0.000000 0.281970 0.000000 0.221619 0.000000 ) +( -0.000000 0.000000 0.166741 0.000000 0.115050 0.000000 ) +( 0.000000 0.000000 -0.236152 0.000000 -0.212913 0.000000 ) +( 0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) +( -0.055501 0.000000 -0.180876 0.000000 -0.172216 0.000000 ) freq ( 13) = 15.52715504 [THz] = 517.93006796 [cm-1] ( 0.003319 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.136710 0.000000 0.000000 0.000000 -0.000000 0.000000 ) @@ -802,70 +802,70 @@ Basis vectors ( 0.127463 0.000000 0.299100 0.000000 -0.166134 0.000000 ) ( 0.127463 0.000000 -0.299100 0.000000 0.166134 0.000000 ) freq ( 16) = 16.34770861 [THz] = 545.30078498 [cm-1] -( 0.007401 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.375543 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.009605 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.007401 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.375543 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.009605 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( -0.005927 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 -0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 0.380036 0.000000 ) -( 0.007401 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.375543 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.009605 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.005927 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.007401 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.375543 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.009605 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( -0.005927 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.180873 0.000000 0.047434 0.000000 0.380036 0.000000 ) ( 0.180873 0.000000 -0.047434 0.000000 -0.380036 0.000000 ) freq ( 17) = 17.38212592 [THz] = 579.80522742 [cm-1] -( 0.000000 0.000000 -0.006663 0.000000 -0.018085 0.000000 ) -( -0.000000 0.000000 0.408134 0.000000 -0.010473 0.000000 ) -( -0.000000 0.000000 -0.163504 0.000000 0.439667 0.000000 ) -( -0.000000 0.000000 0.029278 0.000000 0.015379 0.000000 ) -( -0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) -( 0.012424 0.000000 -0.135857 0.000000 -0.193118 0.000000 ) -( -0.000000 0.000000 0.006663 0.000000 -0.018085 0.000000 ) -( 0.000000 0.000000 -0.408134 0.000000 -0.010473 0.000000 ) -( 0.000000 0.000000 0.163504 0.000000 0.439667 0.000000 ) -( 0.000000 0.000000 -0.029278 0.000000 0.015379 0.000000 ) -( 0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) -( -0.012424 0.000000 0.135857 0.000000 -0.193118 0.000000 ) +( 0.000000 0.000000 0.006663 0.000000 0.018085 0.000000 ) +( -0.000000 0.000000 -0.408134 0.000000 0.010473 0.000000 ) +( 0.000000 0.000000 0.163504 0.000000 -0.439667 0.000000 ) +( -0.000000 0.000000 -0.029278 0.000000 -0.015379 0.000000 ) +( 0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) +( -0.012424 0.000000 0.135857 0.000000 0.193118 0.000000 ) +( -0.000000 0.000000 -0.006663 0.000000 0.018085 0.000000 ) +( 0.000000 0.000000 0.408134 0.000000 0.010473 0.000000 ) +( -0.000000 0.000000 -0.163504 0.000000 -0.439667 0.000000 ) +( 0.000000 0.000000 0.029278 0.000000 -0.015379 0.000000 ) +( -0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) +( 0.012424 0.000000 -0.135857 0.000000 0.193118 0.000000 ) freq ( 18) = 18.97560951 [THz] = 632.95811128 [cm-1] -( -0.026207 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.643317 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.123298 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.015257 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.026207 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.123298 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.015257 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.010889 0.000000 -0.123336 0.000000 -0.140286 0.000000 ) ( -0.010889 0.000000 0.123336 0.000000 0.140286 0.000000 ) -( 0.026207 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.643317 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.123298 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.015257 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.026207 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.643317 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.123298 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.015257 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.010889 0.000000 0.123336 0.000000 -0.140286 0.000000 ) ( 0.010889 0.000000 -0.123336 0.000000 0.140286 0.000000 ) freq ( 19) = 21.12523228 [THz] = 704.66179829 [cm-1] -( 0.013094 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.085920 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.044091 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.028235 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.013094 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.085920 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.044091 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.028235 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.234005 0.000000 -0.179515 0.000000 0.397327 0.000000 ) ( -0.234005 0.000000 0.179515 0.000000 -0.397327 0.000000 ) -( -0.013094 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( -0.085920 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( 0.044091 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.028235 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.013094 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( -0.085920 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.044091 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.028235 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.234005 0.000000 0.179515 0.000000 0.397327 0.000000 ) ( 0.234005 0.000000 -0.179515 0.000000 -0.397327 0.000000 ) freq ( 20) = 21.48012875 [THz] = 716.49986854 [cm-1] -( 0.000000 0.000000 0.023138 0.000000 0.023077 0.000000 ) -( 0.000000 0.000000 -0.258260 0.000000 0.021831 0.000000 ) -( -0.000000 0.000000 0.110150 0.000000 -0.197757 0.000000 ) -( 0.000000 0.000000 0.012521 0.000000 0.033285 0.000000 ) -( -0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) -( 0.004254 0.000000 -0.246024 0.000000 -0.359277 0.000000 ) -( -0.000000 0.000000 -0.023138 0.000000 0.023077 0.000000 ) -( -0.000000 0.000000 0.258260 0.000000 0.021831 0.000000 ) -( 0.000000 0.000000 -0.110150 0.000000 -0.197757 0.000000 ) -( -0.000000 0.000000 -0.012521 0.000000 0.033285 0.000000 ) -( 0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) -( -0.004254 0.000000 0.246024 0.000000 -0.359277 0.000000 ) +( 0.000000 0.000000 -0.023138 0.000000 -0.023077 0.000000 ) +( 0.000000 0.000000 0.258260 0.000000 -0.021831 0.000000 ) +( 0.000000 0.000000 -0.110150 0.000000 0.197757 0.000000 ) +( 0.000000 0.000000 -0.012521 0.000000 -0.033285 0.000000 ) +( 0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) +( -0.004254 0.000000 0.246024 0.000000 0.359277 0.000000 ) +( -0.000000 0.000000 0.023138 0.000000 -0.023077 0.000000 ) +( -0.000000 0.000000 -0.258260 0.000000 -0.021831 0.000000 ) +( 0.000000 0.000000 0.110150 0.000000 0.197757 0.000000 ) +( -0.000000 0.000000 0.012521 0.000000 -0.033285 0.000000 ) +( -0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) +( 0.004254 0.000000 -0.246024 0.000000 0.359277 0.000000 ) freq ( 21) = 23.22408051 [THz] = 774.67182954 [cm-1] ( -0.005428 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( 0.451089 0.000000 0.000000 0.000000 -0.000000 0.000000 ) @@ -906,7 +906,7 @@ Basis vectors ( 0.066182 0.000000 0.245304 0.000000 -0.165645 0.000000 ) ( 0.066182 0.000000 -0.245304 0.000000 0.165645 0.000000 ) freq ( 24) = 24.61305360 [THz] = 821.00297787 [cm-1] -( -0.042660 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( -0.042660 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( 0.359994 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.505918 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.025499 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) @@ -925,62 +925,62 @@ Basis vectors ( -0.000000 0.000000 0.003481 0.000000 -0.011802 0.000000 ) ( -0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) ( 0.103578 0.000000 -0.069539 0.000000 0.085583 0.000000 ) -( -0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) +( 0.000000 0.000000 -0.035654 0.000000 -0.024948 0.000000 ) ( 0.000000 0.000000 0.496236 0.000000 -0.024837 0.000000 ) -( 0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) -( -0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) +( -0.000000 0.000000 0.120098 0.000000 0.436907 0.000000 ) +( 0.000000 0.000000 -0.003481 0.000000 -0.011802 0.000000 ) ( 0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) ( -0.103578 0.000000 0.069539 0.000000 0.085583 0.000000 ) freq ( 26) = 32.55854203 [THz] = 1086.03590588 [cm-1] -( -0.000000 0.000000 0.018983 0.000000 -0.012227 0.000000 ) -( 0.000000 0.000000 -0.363991 0.000000 -0.035919 0.000000 ) -( 0.000000 0.000000 -0.103721 0.000000 0.347526 0.000000 ) -( 0.000000 0.000000 -0.019621 0.000000 0.013682 0.000000 ) -( 0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) -( -0.195361 0.000000 0.238916 0.000000 -0.146819 0.000000 ) -( -0.000000 0.000000 0.018983 0.000000 0.012227 0.000000 ) -( 0.000000 0.000000 -0.363991 0.000000 0.035919 0.000000 ) -( 0.000000 0.000000 -0.103721 0.000000 -0.347526 0.000000 ) -( -0.000000 0.000000 -0.019621 0.000000 -0.013682 0.000000 ) -( 0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) -( -0.195361 0.000000 0.238916 0.000000 0.146819 0.000000 ) +( -0.000000 0.000000 -0.018983 0.000000 0.012227 0.000000 ) +( 0.000000 0.000000 0.363991 0.000000 0.035919 0.000000 ) +( -0.000000 0.000000 0.103721 0.000000 -0.347526 0.000000 ) +( 0.000000 0.000000 0.019621 0.000000 -0.013682 0.000000 ) +( -0.195361 0.000000 -0.238916 0.000000 0.146819 0.000000 ) +( 0.195361 0.000000 -0.238916 0.000000 0.146819 0.000000 ) +( -0.000000 0.000000 -0.018983 0.000000 -0.012227 0.000000 ) +( 0.000000 0.000000 0.363991 0.000000 -0.035919 0.000000 ) +( 0.000000 0.000000 0.103721 0.000000 0.347526 0.000000 ) +( -0.000000 0.000000 0.019621 0.000000 0.013682 0.000000 ) +( -0.195361 0.000000 -0.238916 0.000000 -0.146819 0.000000 ) +( 0.195361 0.000000 -0.238916 0.000000 -0.146819 0.000000 ) freq ( 27) = 34.33677276 [THz] = 1145.35128984 [cm-1] ( -0.000000 0.000000 0.023259 0.000000 -0.023011 0.000000 ) ( 0.000000 0.000000 -0.324249 0.000000 -0.005773 0.000000 ) -( 0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) +( -0.000000 0.000000 -0.058810 0.000000 0.349293 0.000000 ) ( 0.000000 0.000000 0.025988 0.000000 -0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 0.178743 0.000000 ) -( 0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) -( -0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) +( -0.000000 0.000000 0.023259 0.000000 0.023011 0.000000 ) +( 0.000000 0.000000 -0.324249 0.000000 0.005773 0.000000 ) ( 0.000000 0.000000 -0.058810 0.000000 -0.349293 0.000000 ) ( 0.000000 0.000000 0.025988 0.000000 0.019028 0.000000 ) ( -0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) ( 0.248952 0.000000 -0.199255 0.000000 -0.178743 0.000000 ) freq ( 28) = 34.43427982 [THz] = 1148.60377497 [cm-1] -( -0.000000 0.000000 0.002777 0.000000 -0.003396 0.000000 ) -( 0.000000 0.000000 -0.136805 0.000000 -0.007772 0.000000 ) -( 0.000000 0.000000 -0.017157 0.000000 0.165743 0.000000 ) -( -0.000000 0.000000 -0.031764 0.000000 0.019397 0.000000 ) -( 0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) -( -0.301891 0.000000 0.304091 0.000000 -0.205956 0.000000 ) -( -0.000000 0.000000 -0.002777 0.000000 -0.003396 0.000000 ) -( -0.000000 0.000000 0.136805 0.000000 -0.007772 0.000000 ) -( 0.000000 0.000000 0.017157 0.000000 0.165743 0.000000 ) -( 0.000000 0.000000 0.031764 0.000000 0.019397 0.000000 ) -( -0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) -( 0.301891 0.000000 -0.304091 0.000000 -0.205956 0.000000 ) +( -0.000000 0.000000 -0.002777 0.000000 0.003396 0.000000 ) +( 0.000000 0.000000 0.136805 0.000000 0.007772 0.000000 ) +( -0.000000 0.000000 0.017157 0.000000 -0.165743 0.000000 ) +( -0.000000 0.000000 0.031764 0.000000 -0.019397 0.000000 ) +( -0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) +( 0.301891 0.000000 -0.304091 0.000000 0.205956 0.000000 ) +( -0.000000 0.000000 0.002777 0.000000 0.003396 0.000000 ) +( -0.000000 0.000000 -0.136805 0.000000 0.007772 0.000000 ) +( 0.000000 0.000000 -0.017157 0.000000 -0.165743 0.000000 ) +( -0.000000 0.000000 -0.031764 0.000000 -0.019397 0.000000 ) +( 0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) +( -0.301891 0.000000 0.304091 0.000000 0.205956 0.000000 ) freq ( 29) = 58.49309377 [THz] = 1951.11931058 [cm-1] ( -0.000000 0.000000 0.000385 0.000000 0.044914 0.000000 ) -( 0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) -( -0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) +( -0.000000 0.000000 0.004574 0.000000 -0.685508 0.000000 ) +( 0.000000 0.000000 0.037283 0.000000 0.020274 0.000000 ) ( 0.000000 0.000000 0.006725 0.000000 -0.007763 0.000000 ) ( 0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) ( -0.088782 0.000000 -0.061276 0.000000 0.037816 0.000000 ) -( 0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) -( 0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) -( 0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) -( -0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) +( -0.000000 0.000000 -0.000385 0.000000 0.044914 0.000000 ) +( -0.000000 0.000000 -0.004574 0.000000 -0.685508 0.000000 ) +( -0.000000 0.000000 -0.037283 0.000000 0.020274 0.000000 ) +( 0.000000 0.000000 -0.006725 0.000000 -0.007763 0.000000 ) ( -0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) ( 0.088782 0.000000 0.061276 0.000000 0.037816 0.000000 ) freq ( 30) = 58.64595875 [THz] = 1956.21833687 [cm-1] @@ -998,28 +998,28 @@ Basis vectors ( 0.216880 0.000000 0.154994 0.000000 0.093183 0.000000 ) freq ( 31) = 59.18441210 [THz] = 1974.17920491 [cm-1] ( -0.003846 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) -( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.003416 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.057236 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 -0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 0.151866 0.000000 ) ( -0.003846 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( -0.035138 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.035138 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.003416 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.057236 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.404376 0.000000 0.247281 0.000000 0.151866 0.000000 ) ( -0.404376 0.000000 -0.247281 0.000000 -0.151866 0.000000 ) freq ( 32) = 59.64579843 [THz] = 1989.56939401 [cm-1] -( 0.004387 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) -( 0.015191 0.000000 0.000000 0.000000 0.000000 0.000000 ) +( 0.004387 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( 0.012328 0.000000 -0.000000 0.000000 0.000000 0.000000 ) +( 0.015191 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.055912 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ( 0.402838 0.000000 -0.249120 0.000000 0.154587 0.000000 ) ( 0.402838 0.000000 0.249120 0.000000 -0.154587 0.000000 ) -( -0.004387 0.000000 0.000000 0.000000 0.000000 0.000000 ) -( -0.012328 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.004387 0.000000 0.000000 0.000000 -0.000000 0.000000 ) +( -0.012328 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ( -0.015191 0.000000 -0.000000 0.000000 0.000000 0.000000 ) -( 0.055912 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) +( 0.055912 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.402838 0.000000 0.249120 0.000000 0.154587 0.000000 ) ( -0.402838 0.000000 -0.249120 0.000000 -0.154587 0.000000 ) freq ( 33) = 61.28050278 [THz] = 2044.09725399 [cm-1] @@ -1036,31 +1036,31 @@ Basis vectors ( 0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) ( -0.017848 0.000000 0.008103 0.000000 0.015175 0.000000 ) freq ( 34) = 63.16500883 [THz] = 2106.95760040 [cm-1] -( -0.000000 0.000000 0.001416 0.000000 0.045005 0.000000 ) -( -0.000000 0.000000 -0.005022 0.000000 -0.703766 0.000000 ) -( -0.000000 0.000000 -0.015560 0.000000 -0.013643 0.000000 ) -( 0.000000 0.000000 0.003291 0.000000 -0.001095 0.000000 ) -( 0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) -( -0.009116 0.000000 -0.027061 0.000000 0.017171 0.000000 ) -( 0.000000 0.000000 0.001416 0.000000 -0.045005 0.000000 ) -( 0.000000 0.000000 -0.005022 0.000000 0.703766 0.000000 ) -( 0.000000 0.000000 -0.015560 0.000000 0.013643 0.000000 ) -( -0.000000 0.000000 0.003291 0.000000 0.001095 0.000000 ) -( 0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) -( -0.009116 0.000000 -0.027061 0.000000 -0.017171 0.000000 ) +( -0.000000 0.000000 -0.001416 0.000000 -0.045005 0.000000 ) +( 0.000000 0.000000 0.005022 0.000000 0.703766 0.000000 ) +( -0.000000 0.000000 0.015560 0.000000 0.013643 0.000000 ) +( 0.000000 0.000000 -0.003291 0.000000 0.001095 0.000000 ) +( -0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) +( 0.009116 0.000000 0.027061 0.000000 -0.017171 0.000000 ) +( 0.000000 0.000000 -0.001416 0.000000 0.045005 0.000000 ) +( 0.000000 0.000000 0.005022 0.000000 -0.703766 0.000000 ) +( 0.000000 0.000000 0.015560 0.000000 -0.013643 0.000000 ) +( -0.000000 0.000000 -0.003291 0.000000 -0.001095 0.000000 ) +( -0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) +( 0.009116 0.000000 0.027061 0.000000 0.017171 0.000000 ) freq ( 35) = 63.58360137 [THz] = 2120.92034271 [cm-1] -( 0.000000 0.000000 0.000415 0.000000 0.010914 0.000000 ) -( 0.000000 0.000000 0.020599 0.000000 -0.158729 0.000000 ) -( 0.000000 0.000000 0.004820 0.000000 -0.005043 0.000000 ) -( -0.000000 0.000000 -0.030334 0.000000 0.019763 0.000000 ) -( -0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) -( 0.387563 0.000000 0.245256 0.000000 -0.161541 0.000000 ) -( -0.000000 0.000000 -0.000415 0.000000 0.010914 0.000000 ) -( -0.000000 0.000000 -0.020599 0.000000 -0.158729 0.000000 ) -( -0.000000 0.000000 -0.004820 0.000000 -0.005043 0.000000 ) -( 0.000000 0.000000 0.030334 0.000000 0.019763 0.000000 ) -( 0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) -( -0.387563 0.000000 -0.245256 0.000000 -0.161541 0.000000 ) +( 0.000000 0.000000 -0.000415 0.000000 -0.010914 0.000000 ) +( -0.000000 0.000000 -0.020599 0.000000 0.158729 0.000000 ) +( 0.000000 0.000000 -0.004820 0.000000 0.005043 0.000000 ) +( -0.000000 0.000000 0.030334 0.000000 -0.019763 0.000000 ) +( 0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) +( -0.387563 0.000000 -0.245256 0.000000 0.161541 0.000000 ) +( -0.000000 0.000000 0.000415 0.000000 -0.010914 0.000000 ) +( -0.000000 0.000000 0.020599 0.000000 0.158729 0.000000 ) +( -0.000000 0.000000 0.004820 0.000000 0.005043 0.000000 ) +( 0.000000 0.000000 -0.030334 0.000000 -0.019763 0.000000 ) +( -0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) +( 0.387563 0.000000 0.245256 0.000000 0.161541 0.000000 ) freq ( 36) = 65.67178765 [THz] = 2190.57472950 [cm-1] ( -0.000000 0.000000 0.022668 0.000000 0.009602 0.000000 ) ( -0.000000 0.000000 0.012953 0.000000 -0.011116 0.000000 ) @@ -1068,9 +1068,9 @@ Basis vectors ( 0.000000 0.000000 -0.024431 0.000000 0.017416 0.000000 ) ( -0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) ( 0.338616 0.000000 0.192504 0.000000 -0.136199 0.000000 ) -( -0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) +( 0.000000 0.000000 0.022668 0.000000 -0.009602 0.000000 ) ( -0.000000 0.000000 0.012953 0.000000 0.011116 0.000000 ) -( -0.000000 0.000000 -0.369990 0.000000 0.144128 0.000000 ) +( 0.000000 0.000000 -0.369990 0.000000 0.144128 0.000000 ) ( 0.000000 0.000000 -0.024431 0.000000 -0.017416 0.000000 ) ( -0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) ( 0.338616 0.000000 0.192504 0.000000 0.136199 0.000000 ) From e298dcd375af1d0f7ee6b491c515cc8762f71ee3 Mon Sep 17 00:00:00 2001 From: Chiara Cignarella Date: Fri, 8 Dec 2023 14:41:12 +0100 Subject: [PATCH 196/204] Fixed the error on difflib --- cellconstructor/Structure.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cellconstructor/Structure.py b/cellconstructor/Structure.py index 71c8e6b8..c6539039 100644 --- a/cellconstructor/Structure.py +++ b/cellconstructor/Structure.py @@ -33,7 +33,7 @@ import symph import warnings - +import difflib From ab7e2b368c7402c4c5a22bc68fbeaa0a563f62e8 Mon Sep 17 00:00:00 2001 From: Chiara Cignarella Date: Fri, 8 Dec 2023 14:57:03 +0100 Subject: [PATCH 197/204] Fix of the cell threshold --- cellconstructor/symmetries.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/cellconstructor/symmetries.py b/cellconstructor/symmetries.py index 2744312c..f25b8cc0 100644 --- a/cellconstructor/symmetries.py +++ b/cellconstructor/symmetries.py @@ -73,7 +73,10 @@ def __init__(self, structure, threshold = 1e-5): raise ValueError("Error, symmetry operation can be initialize only if the structure has a unit cell") self.structure = structure - self.threshold = np.float64(threshold) + + # Max dimension + max_dimension = np.max(self.structure.unit_cell.ravel()) + self.threshold = np.float64(threshold / max_dimension) # Setup the threshold symph.symm_base.set_accep_threshold(self.threshold) From f73491cbb37f8a2c4bdde3d6b307bdbd09f29fd9 Mon Sep 17 00:00:00 2001 From: Diego Martinez Gutierrez <101260978+diegomartinez2@users.noreply.github.com> Date: Mon, 18 Dec 2023 08:27:44 +0100 Subject: [PATCH 198/204] Update Spectral.py Quickfix on filename for 'output_file_sort_function'. --- cellconstructor/Spectral.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/cellconstructor/Spectral.py b/cellconstructor/Spectral.py index cc8ee361..2304c4a2 100644 --- a/cellconstructor/Spectral.py +++ b/cellconstructor/Spectral.py @@ -1165,11 +1165,10 @@ def get_full_dynamic_correction_along_path_multiprocessing(dyn, If 'None' then the number returned by os.cpu_count() is used. (default: None) """ - def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): + def output_file_sort_function(filename_data, smear_id_cm, smear_cm, nsm): for ism in range(nsm): - name = "{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() - # - filename_data = filename_sp+'_'+name+'.dat' + #name = "{:5.2f}".format(smear_id_cm[ism]).strip()+"_"+"{:6.1f}".format(smear_cm[ism]).strip() + #filename_data = filename_sp+'_'+name+'.dat' f = open(filename_data, 'r') head1 = f.readline() head2 = f.readline() @@ -1345,7 +1344,7 @@ def output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm): for ism in range(nsm): name="{:6.1f}".format(smear_cm[ism]).strip() filename_new=filename_sp+'_'+name+'.dat' - output_file_sort_function(filename_sp, smear_id_cm, smear_cm, nsm) + output_file_sort_function(filename_new, smear_id_cm, smear_cm, nsm) From 2947a2be53275744a4aa4786ec1fd4e95e472165 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Sun, 4 Feb 2024 12:39:56 +0100 Subject: [PATCH 199/204] Update requirements.txt Fix the spglib version before they removed the ASE requirement --- requirements.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/requirements.txt b/requirements.txt index 39182bbc..922ee4a0 100644 --- a/requirements.txt +++ b/requirements.txt @@ -2,4 +2,4 @@ setuptools numpy scipy ase -spglib +spglib<=2.2 From abb5a9cd3b4814ca788bb3832afbfc5677192c8e Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 8 Feb 2024 09:19:44 +0100 Subject: [PATCH 200/204] Correct conversion factor when writing self-energy to a file --- cellconstructor/ThermalConductivity.py | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/cellconstructor/ThermalConductivity.py b/cellconstructor/ThermalConductivity.py index 0e9343c2..223a63b6 100644 --- a/cellconstructor/ThermalConductivity.py +++ b/cellconstructor/ThermalConductivity.py @@ -1595,6 +1595,7 @@ def get_self_energy_at_q(self, iqpt, temperature, energies, mode_mixing = 'no', real_part = hilbert(self_energy.imag) self_energy.real = -1.0*real_part.imag + self_energy /= float(self.nkpt) if(write_self_energy): with open('Self_energy_' + str(iqpt + 1), 'w+') as outfile: outfile.write('# ' + format('Energy (THz)', STR_FMT)) @@ -1610,9 +1611,9 @@ def get_self_energy_at_q(self, iqpt, temperature, energies, mode_mixing = 'no', for iband in range(self.nband): if(mode_mixing == 'mode_mixing'): for jband in range(self.nband): - outfile.write(3*' ' + format(self_energy[ie, iband, jband].real*SSCHA_TO_THZ, '.12e') + ' ' + format(self_energy[ie, iband, jband].imag*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self_energy[ie, iband, jband].real*SSCHA_TO_THZ**2, '.12e') + ' ' + format(self_energy[ie, iband, jband].imag*SSCHA_TO_THZ**2, '.12e')) else: - outfile.write(3*' ' + format(self_energy[ie, iband].real*SSCHA_TO_THZ, '.12e') + ' ' + format(self_energy[ie, iband].imag*SSCHA_TO_THZ, '.12e')) + outfile.write(3*' ' + format(self_energy[ie, iband].real*SSCHA_TO_THZ**2, '.12e') + ' ' + format(self_energy[ie, iband].imag*SSCHA_TO_THZ**2, '.12e')) outfile.write('\n') return self_energy @@ -2212,10 +2213,10 @@ def calculate_kappa_srta_offdiag(self, temperature, ne, write_lifetimes, gauss_s for istar in self.qstar: for iqpt in istar: for iband in range(self.nband): - if(self.freqs[iqpt, iband] != 0.0): + if(self.freqs[iqpt, iband] != 0.0 and scatt_rates[iqpt, iband] != 0.0): for jband in range(self.nband): #if(self.freqs[iqpt, jband] != 0.0 and np.abs(self.freqs[iqpt, jband] - self.freqs[iqpt, iband]) > 1.0e-4/SSCHA_TO_THZ and iband != jband): - if(self.freqs[iqpt, jband] != 0.0 and iband != jband): + if(self.freqs[iqpt, jband] != 0.0 and scatt_rates[iqpt, jband] != 0.0 and iband != jband): if(self.group_velocity_mode == 'wigner'): vel_fact = 1.0 else: From decd343239d5c1df42f8a1ada4ba8f9e133651e0 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 8 Feb 2024 12:22:51 +0100 Subject: [PATCH 201/204] Simple test for thermal conductivity --- tests/TestTC/Phonon_harmonic_properties | 3001 +++++++++++++++++++++++ tests/TestTC/d3_realspace_sym.npy | Bin 0 -> 4251656 bytes tests/TestTC/final_dyn1 | 31 + tests/TestTC/final_dyn2 | 130 + tests/TestTC/final_dyn3 | 76 + tests/TestTC/final_dyn4 | 94 + tests/TestTC/standard.pkl | Bin 0 -> 4140313 bytes tests/TestTC/test_tc.py | 52 + 8 files changed, 3384 insertions(+) create mode 100644 tests/TestTC/Phonon_harmonic_properties create mode 100644 tests/TestTC/d3_realspace_sym.npy create mode 100644 tests/TestTC/final_dyn1 create mode 100644 tests/TestTC/final_dyn2 create mode 100644 tests/TestTC/final_dyn3 create mode 100644 tests/TestTC/final_dyn4 create mode 100644 tests/TestTC/standard.pkl create mode 100644 tests/TestTC/test_tc.py diff --git a/tests/TestTC/Phonon_harmonic_properties b/tests/TestTC/Phonon_harmonic_properties new file mode 100644 index 00000000..20a9d83c --- /dev/null +++ b/tests/TestTC/Phonon_harmonic_properties @@ -0,0 +1,3001 @@ +# Frequencies (THz) Group velocity x (m/s) Group velocity y (m/s) Group velocity z (m/s) Smearing par (THz) + 0.000000000000e+00 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 1.845525421268e-08 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 4.262913027725e-08 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 1.392251140991e+00 -1.826703349744e+03+0.000000000000e+00j 1.826703349744e+03+0.000000000000e+00j 1.826703349744e+03+0.000000000000e+00j 1.000000000000e-01 + 1.392251140997e+00 -1.826703349749e+03+0.000000000000e+00j 1.826703349749e+03+0.000000000000e+00j 1.826703349749e+03+0.000000000000e+00j 1.000000000000e-01 + 3.125400227945e+00 -4.091794716320e+03+0.000000000000e+00j 4.091794716320e+03+0.000000000000e+00j 4.091794716320e+03+0.000000000000e+00j 1.000000000000e-01 + 2.672119340515e+00 -1.595448846499e+03+0.000000000000e+00j 1.595448846499e+03+0.000000000000e+00j 1.595448846499e+03+0.000000000000e+00j 1.000000000000e-01 + 2.672119340521e+00 -1.595448846495e+03+0.000000000000e+00j 1.595448846495e+03+0.000000000000e+00j 1.595448846495e+03+0.000000000000e+00j 1.000000000000e-01 + 5.981663234885e+00 -3.544786741862e+03+0.000000000000e+00j 3.544786741862e+03+0.000000000000e+00j 3.544786741862e+03+0.000000000000e+00j 1.000000000000e-01 + 3.718116175694e+00 -1.195877589778e+03+0.000000000000e+00j 1.195877589778e+03+0.000000000000e+00j 1.195877589778e+03+0.000000000000e+00j 1.000000000000e-01 + 3.718116175695e+00 -1.195877589768e+03+0.000000000000e+00j 1.195877589768e+03+0.000000000000e+00j 1.195877589768e+03+0.000000000000e+00j 1.000000000000e-01 + 8.295231501171e+00 -2.632351875672e+03+0.000000000000e+00j 2.632351875672e+03+0.000000000000e+00j 2.632351875672e+03+0.000000000000e+00j 1.000000000000e-01 + 4.408824939127e+00 -6.440774382714e+02+0.000000000000e+00j 6.440774382714e+02+0.000000000000e+00j 6.440774382714e+02+0.000000000000e+00j 1.000000000000e-01 + 4.408824939133e+00 -6.440774382617e+02+0.000000000000e+00j 6.440774382617e+02+0.000000000000e+00j 6.440774382617e+02+0.000000000000e+00j 1.000000000000e-01 + 9.810366103762e+00 -1.407846987107e+03+0.000000000000e+00j 1.407846987107e+03+0.000000000000e+00j 1.407846987107e+03+0.000000000000e+00j 1.000000000000e-01 + 4.650851100236e+00 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 4.650851100245e+00 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 1.033872196188e+01 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 0.000000000000e+00+0.000000000000e+00j 1.000000000000e-01 + 4.408824939127e+00 6.440774382626e+02+0.000000000000e+00j -6.440774382626e+02+0.000000000000e+00j -6.440774382626e+02+0.000000000000e+00j 1.000000000000e-01 + 4.408824939133e+00 6.440774382705e+02+0.000000000000e+00j -6.440774382705e+02+0.000000000000e+00j -6.440774382705e+02+0.000000000000e+00j 1.000000000000e-01 + 9.810366103762e+00 1.407846987107e+03+0.000000000000e+00j -1.407846987107e+03+0.000000000000e+00j -1.407846987107e+03+0.000000000000e+00j 1.000000000000e-01 + 3.718116175694e+00 1.195877589769e+03+0.000000000000e+00j -1.195877589769e+03+0.000000000000e+00j -1.195877589769e+03+0.000000000000e+00j 1.000000000000e-01 + 3.718116175695e+00 1.195877589778e+03+0.000000000000e+00j -1.195877589778e+03+0.000000000000e+00j -1.195877589778e+03+0.000000000000e+00j 1.000000000000e-01 + 8.295231501171e+00 2.632351875672e+03+0.000000000000e+00j -2.632351875672e+03+0.000000000000e+00j -2.632351875672e+03+0.000000000000e+00j 1.000000000000e-01 + 2.672119340515e+00 1.595448846499e+03+0.000000000000e+00j -1.595448846499e+03+0.000000000000e+00j -1.595448846499e+03+0.000000000000e+00j 1.000000000000e-01 + 2.672119340521e+00 1.595448846495e+03+0.000000000000e+00j -1.595448846495e+03+0.000000000000e+00j -1.595448846495e+03+0.000000000000e+00j 1.000000000000e-01 + 5.981663234885e+00 3.544786741862e+03+0.000000000000e+00j -3.544786741862e+03+0.000000000000e+00j -3.544786741862e+03+0.000000000000e+00j 1.000000000000e-01 + 1.392251140991e+00 1.826703349756e+03+0.000000000000e+00j -1.826703349756e+03+0.000000000000e+00j -1.826703349756e+03+0.000000000000e+00j 1.000000000000e-01 + 1.392251140997e+00 1.826703349736e+03+0.000000000000e+00j -1.826703349736e+03+0.000000000000e+00j -1.826703349736e+03+0.000000000000e+00j 1.000000000000e-01 + 3.125400227945e+00 4.091794716320e+03+0.000000000000e+00j -4.091794716320e+03+0.000000000000e+00j -4.091794716320e+03+0.000000000000e+00j 1.000000000000e-01 + 1.392251140991e+00 1.826703349744e+03+0.000000000000e+00j -1.826703349744e+03+0.000000000000e+00j 1.826703349744e+03+0.000000000000e+00j 1.000000000000e-01 + 1.392251140997e+00 1.826703349749e+03+0.000000000000e+00j -1.826703349749e+03+0.000000000000e+00j 1.826703349749e+03+0.000000000000e+00j 1.000000000000e-01 + 3.125400227945e+00 4.091794716320e+03+0.000000000000e+00j -4.091794716320e+03+0.000000000000e+00j 4.091794716320e+03+0.000000000000e+00j 1.000000000000e-01 + 1.902801678772e+00 -8.278577344925e-14+0.000000000000e+00j -7.579653920088e-13+0.000000000000e+00j 3.766177783513e+03+0.000000000000e+00j 1.000000000000e-01 + 1.902801678779e+00 -8.278577344950e-14+0.000000000000e+00j -7.579653920113e-13+0.000000000000e+00j 3.766177783525e+03+0.000000000000e+00j 1.000000000000e-01 + 3.287661494877e+00 -1.394563859870e-13+0.000000000000e+00j -1.276827042489e-12+0.000000000000e+00j 6.344297103151e+03+0.000000000000e+00j 1.000000000000e-01 + 2.813289564471e+00 -1.906161083910e+02+0.000000000000e+00j 1.906161083910e+02+0.000000000000e+00j 3.621818540516e+03+0.000000000000e+00j 1.000000000000e-01 + 2.943192219270e+00 -4.960658211669e+02+0.000000000000e+00j 4.960658211669e+02+0.000000000000e+00j 3.298148639035e+03+0.000000000000e+00j 1.000000000000e-01 + 5.473356578738e+00 -2.410990334891e+03+0.000000000000e+00j 2.410990334891e+03+0.000000000000e+00j 4.812325680570e+03+0.000000000000e+00j 1.000000000000e-01 + 3.826767311362e+00 -3.541150241882e+02+0.000000000000e+00j 3.541150241882e+02+0.000000000000e+00j 3.270970228804e+03+0.000000000000e+00j 1.000000000000e-01 + 3.917080453633e+00 -4.336803003413e+02+0.000000000000e+00j 4.336803003413e+02+0.000000000000e+00j 2.570858259195e+03+0.000000000000e+00j 1.000000000000e-01 + 7.704051593151e+00 -2.466222371689e+03+0.000000000000e+00j 2.466222371689e+03+0.000000000000e+00j 3.141814155967e+03+0.000000000000e+00j 1.000000000000e-01 + 4.588935700615e+00 -1.089702533912e+02+0.000000000000e+00j 1.089702533912e+02+0.000000000000e+00j 1.693883617056e+03+0.000000000000e+00j 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zq9GchAsV6~8loW@q9GchAsV6~8loW@q9GchAsV9LW*R>J%+ZX}Xo!Yrh=yp0hG>X} zXo!Yrh=yp0hG>X}Xo!YrczZOI2PqFy9;7@-d64oTo$GS03k}f_4bcz{(GU&M5Dn1~ z4bcz{(GU&M5Dn1~4bcz{(GU&M5Dn1~4bcz{(GU&M@V?Se9wZG;gVW$N_(lUzA~#8vx?%H&m#=xl0l8uGhc}+y=+)2Yy`j+Fu=&H2kZTOc zX}Xo!Yrh=yp0hG>X}Xo!Yrh=yp0 bhG>X}Xo!Yrh=yo*e`)yMd%yG_|K&deETfyw literal 0 HcmV?d00001 diff --git a/tests/TestTC/test_tc.py b/tests/TestTC/test_tc.py new file mode 100644 index 00000000..47cb3e28 --- /dev/null +++ b/tests/TestTC/test_tc.py @@ -0,0 +1,52 @@ +from __future__ import print_function +from __future__ import division + +import numpy as np +import cellconstructor as CC +import cellconstructor.Phonons +import cellconstructor.ForceTensor +import cellconstructor.ThermalConductivity +import time + +def test_tc(): + dyn_prefix = 'final_dyn' + nqirr = 4 + + SSCHA_TO_MS = cellconstructor.ThermalConductivity.SSCHA_TO_MS + RY_TO_THZ = cellconstructor.ThermalConductivity.SSCHA_TO_THZ + dyn = CC.Phonons.Phonons(dyn_prefix, nqirr) + + supercell = dyn.GetSupercell() + + fc3 = CC.ForceTensor.Tensor3(dyn.structure, + dyn.structure.generate_supercell(supercell), supercell) + + d3 = np.load("d3_realspace_sym.npy")*2.0 + fc3.SetupFromTensor(d3) + fc3 = CC.ThermalConductivity.centering_fc3(fc3) + + mesh = [10,10,10] + smear = 0.1/RY_TO_THZ + + tc = CC.ThermalConductivity.ThermalConductivity(dyn, fc3, + kpoint_grid = mesh, scattering_grid = mesh, smearing_scale = None, + smearing_type = 'constant', cp_mode = 'quantum', off_diag = True) + + temperatures = np.linspace(200,1200,6,dtype=float) + start_time = time.time() + tc.setup_harmonic_properties(smear) + tc.write_harmonic_properties_to_file() + + tc.calculate_kappa(mode = 'SRTA', temperatures = temperatures, + write_lifetimes = True, gauss_smearing = True, offdiag_mode = 'wigner', + kappa_filename = 'Thermal_conductivity_SRTA', lf_method = 'fortran-P') + + tc1 = CC.ThermalConductivity.load_thermal_conductivity('standard.pkl') + keys = list(tc.kappa.keys()) + keys1 = list(tc.kappa.keys()) + for key in keys: + for key1 in keys1: + if(key == key1): + np.testing.assert_allclose(tc.kappa[key], tc1.kappa[key1]) +if __name__ == "__main__": + test_tc() From ac511ddd2ec5c2ab67a1b09826e243ef4db94839 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Thu, 8 Feb 2024 12:28:36 +0100 Subject: [PATCH 202/204] Changed flags for setup file --- setup.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/setup.py b/setup.py index 2d0fdbd7..5d9786f7 100644 --- a/setup.py +++ b/setup.py @@ -51,8 +51,8 @@ "FModules/third_order_cond_centering.f90", "FModules/get_lf.f90"], libraries= ["lapack", "blas"], - extra_f90_compile_args = ["-cpp", "-fcheck=all", "-fopenmp", "-lgomp"], - #extra_f90_compile_args = ["-cpp", "-O2", "-fopenmp", "-lgomp"], + #extra_f90_compile_args = ["-cpp", "-fcheck=all", "-fopenmp", "-lgomp"], + extra_f90_compile_args = ["-cpp", "-O2", "-fopenmp", "-lgomp"], extra_link_args = ["-fopenmp"] ) From 8f9bf65c3ad5079b17620438533264aaacfe8870 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 9 Feb 2024 08:17:11 +0100 Subject: [PATCH 203/204] Added path --- tests/TestTC/test_tc.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/tests/TestTC/test_tc.py b/tests/TestTC/test_tc.py index 47cb3e28..adbcf8f9 100644 --- a/tests/TestTC/test_tc.py +++ b/tests/TestTC/test_tc.py @@ -6,9 +6,13 @@ import cellconstructor.Phonons import cellconstructor.ForceTensor import cellconstructor.ThermalConductivity +import sys, os import time def test_tc(): + total_path = os.path.dirname(os.path.abspath(__file__)) + os.chdir(total_path) + dyn_prefix = 'final_dyn' nqirr = 4 From 4be427fbc84e77ed944abdc4bb9ab3ab08588d73 Mon Sep 17 00:00:00 2001 From: DjordjeDangic Date: Fri, 9 Feb 2024 08:33:18 +0100 Subject: [PATCH 204/204] Added atol=1.0e-6 to make sure test does not fail because of the offdiagonal terms in kappa --- tests/TestTC/test_tc.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/TestTC/test_tc.py b/tests/TestTC/test_tc.py index adbcf8f9..9e794010 100644 --- a/tests/TestTC/test_tc.py +++ b/tests/TestTC/test_tc.py @@ -51,6 +51,6 @@ def test_tc(): for key in keys: for key1 in keys1: if(key == key1): - np.testing.assert_allclose(tc.kappa[key], tc1.kappa[key1]) + np.testing.assert_allclose(tc.kappa[key], tc1.kappa[key1], atol = 1.0e-6) if __name__ == "__main__": test_tc()

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