From dae80442538683a15c5b0648ff6ba24a088acb59 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Thu, 9 Nov 2023 15:56:11 +0100 Subject: [PATCH 1/4] Now it is doing the actual minimization in 1D --- Modules/Ensemble.py | 35 +- Modules/SchaMinimizer.py | 20 +- tests/test_1d_mat/1ddyn_asr1 | 1077 ++++++++++++++++++++++++ tests/test_1d_mat/test_1d_asr_relax.py | 53 ++ 4 files changed, 1163 insertions(+), 22 deletions(-) create mode 100644 tests/test_1d_mat/1ddyn_asr1 create mode 100644 tests/test_1d_mat/test_1d_asr_relax.py diff --git a/Modules/Ensemble.py b/Modules/Ensemble.py index 7699712cb..9af8970e2 100644 --- a/Modules/Ensemble.py +++ b/Modules/Ensemble.py @@ -1715,7 +1715,8 @@ def update_weights_fourier(self, new_dynamical_matrix, newT, timer=None): # Exclude translations if not self.ignore_small_w: - trans_original = CC.Methods.get_translations(pols_original, super_struct0.get_masses_array()) + trans_original = super_struct0.get_asr_modes(pols_original) + # trans_original = CC.Methods.get_translations(pols_original, super_struct0.get_masses_array()) else: trans_original = np.abs(w_original) < CC.Phonons.__EPSILON_W__ @@ -1732,15 +1733,14 @@ def update_weights_fourier(self, new_dynamical_matrix, newT, timer=None): if not self.ignore_small_w: - trans_mask = CC.Methods.get_translations(pols, super_structure.get_masses_array()) + trans_mask = super_structure.get_asr_modes(pols) + # trans_mask = CC.Methods.get_translations(pols, super_structure.get_masses_array()) else: trans_mask = np.abs(w_new) < CC.Phonons.__EPSILON_W__ # Check if the new dynamical matrix satisfies the sum rule - violating_sum_rule = (np.sum(trans_mask.astype(int)) != 3) or (np.sum(trans_original.astype(int)) != 3) - if self.ignore_small_w: - violating_sum_rule = np.sum(trans_mask.astype(int)) != np.sum(trans_original.astype(int)) + violating_sum_rule = np.sum(trans_mask.astype(int)) != np.sum(trans_original.astype(int)) if violating_sum_rule: @@ -1937,7 +1937,8 @@ def update_weights(self, new_dynamical_matrix, newT, update_q = False, timer=Non # Exclude translations if not self.ignore_small_w: - trans_original = CC.Methods.get_translations(pols_original, super_struct0.get_masses_array()) + trans_original = super_struct0.get_asr_modes(pols_original) + # trans_original = CC.Methods.get_translations(pols_original, super_struct0.get_masses_array()) else: trans_original = np.abs(w_original) < CC.Phonons.__EPSILON_W__ @@ -1954,15 +1955,15 @@ def update_weights(self, new_dynamical_matrix, newT, update_q = False, timer=Non if not self.ignore_small_w: - trans_mask = CC.Methods.get_translations(pols, super_structure.get_masses_array()) + trans_mask = super_structure.get_asr_modes(pols) + # trans_mask = CC.Methods.get_translations(pols, super_structure.get_masses_array()) else: trans_mask = np.abs(w_new) < CC.Phonons.__EPSILON_W__ # Check if the new dynamical matrix satisfies the sum rule - violating_sum_rule = (np.sum(trans_mask.astype(int)) != 3) or (np.sum(trans_original.astype(int)) != 3) - if self.ignore_small_w: - violating_sum_rule = np.sum(trans_mask.astype(int)) != np.sum(trans_original.astype(int)) + # violating_sum_rule = (np.sum(trans_mask.astype(int)) != 3) or (np.sum(trans_original.astype(int)) != 3) + violating_sum_rule = np.sum(trans_mask.astype(int)) != np.sum(trans_original.astype(int)) if violating_sum_rule: @@ -1977,7 +1978,7 @@ def update_weights(self, new_dynamical_matrix, newT, update_q = False, timer=Non DETAILS OF ERROR: Number of translatinal modes in the original dyn = {} Number of translational modes in the target dyn = {} - (They should be both 3) + (They should be both be the same - 3 in bulk) """.format(np.sum(trans_original.astype(int)), np.sum(trans_mask.astype(int))) print(ERR_MSG) @@ -2699,7 +2700,8 @@ def get_preconditioned_gradient(self, subtract_sscha = True, return_error = Fals w, pols = self.current_dyn.DiagonalizeSupercell()#supercell_dyn.DyagDinQ(0) if not self.ignore_small_w: - trans = CC.Methods.get_translations(pols, super_struct.get_masses_array()) + trans = super_struct.get_asr_modes(pols) + # trans = CC.Methods.get_translations(pols, super_struct.get_masses_array()) else: trans = np.abs(w) < CC.Phonons.__EPSILON_W__ @@ -2939,7 +2941,8 @@ def get_stress_tensor(self, offset_stress = None, use_spglib = False): wr, pols = self.current_dyn.DiagonalizeSupercell() if not self.ignore_small_w: - trans = ~ CC.Methods.get_translations(pols, super_structure.get_masses_array()) + trans = ~ super_structure.get_asr_modes(pols) + # trans = ~ CC.Methods.get_translations(pols, super_structure.get_masses_array()) else: trans = np.abs(wr) > CC.Phonons.__EPSILON_W__ @@ -3367,7 +3370,8 @@ def get_odd_realspace(self): w_sc, pols_sc = super_dyn.DyagDinQ(0) # Remove translations - no_trans_mask = ~CC.Methods.get_translations(pols_sc, super_dyn.structure.get_masses_array()) + no_trans_mask = ~super_dyn.structure.get_asr_modes(pols_sc) + # no_trans_mask = ~CC.Methods.get_translations(pols_sc, super_dyn.structure.get_masses_array()) w_sc = w_sc[no_trans_mask] pols_sc = pols_sc[:, no_trans_mask] @@ -3662,7 +3666,8 @@ def get_free_energy_hessian(self, include_v4 = False, get_full_hessian = True, v # Get the translational modes if not self.ignore_small_w: - trans = CC.Methods.get_translations(pols, super_structure.get_masses_array()) + trans = super_structure.get_asr_modes(pols) + # trans = CC.Methods.get_translations(pols, super_structure.get_masses_array()) else: trans = np.abs(w) < CC.Phonons.__EPSILON_W__ diff --git a/Modules/SchaMinimizer.py b/Modules/SchaMinimizer.py index 65d3ea6f0..0e9bada86 100644 --- a/Modules/SchaMinimizer.py +++ b/Modules/SchaMinimizer.py @@ -1502,10 +1502,11 @@ def finalize(self, verbose = 1, timer=None): pols = self.ensemble.current_pols.copy() #w, pols = super_dyn.DyagDinQ(0) - trans = CC.Methods.get_translations(pols, super_struct.get_masses_array()) + trans = super_struct.get_asr_modes(pols) + # trans = CC.Methods.get_translations(pols, super_struct.get_masses_array()) for i in range(len(w)): - print ("Mode %5d: freq %16.8f cm-1 | is translation? " % (i+1, w[i] * __RyToCm__), trans[i]) + print ("Mode %5d: freq %16.8f cm-1 | is asr? " % (i+1, w[i] * __RyToCm__), trans[i]) print () @@ -1533,7 +1534,8 @@ def check_imaginary_frequencies(self, timer=None): # Get translations if not self.ensemble.ignore_small_w: - trans_mask = ~CC.Methods.get_translations(pols, ss.get_masses_array()) + trans_mask = ~ss.get_asr_modes(pols) + # trans_mask = ~CC.Methods.get_translations(pols, ss.get_masses_array()) else: trans_mask = np.abs(w) > CC.Phonons.__EPSILON_W__ @@ -1554,7 +1556,8 @@ def check_imaginary_frequencies(self, timer=None): #ss0 = self.ensemble.dyn_0.structure.generate_supercell(self.dyn.GetSupercell()) if not self.ensemble.ignore_small_w: - trans_mask = ~CC.Methods.get_translations(pold, ss.get_masses_array()) + trans_mask = ~ss.get_asr_modes(pold) + # trans_mask = ~CC.Methods.get_translations(pold, ss.get_masses_array()) else: trans_mask = np.abs(wold) > CC.Phonons.__EPSILON_W__ @@ -1938,7 +1941,8 @@ def ApplyLambdaTensor(current_dyn, matrix, T = 0): w, pols = current_dyn.DyagDinQ(0) # Get the translations - trans = ~CC.Methods.get_translations(pols, current_dyn.structure.get_masses_array()) + trans = ~current_dyn.structure.get_asr_modes(pols) + # trans = ~CC.Methods.get_translations(pols, current_dyn.structure.get_masses_array()) # Restrict only to non translational modes w = np.real(w[trans]) @@ -2002,7 +2006,8 @@ def ApplyFCPrecond(current_dyn, matrix, T = 0): w, pols = current_dyn.DyagDinQ(0) # Get the translations - trans = ~CC.Methods.get_translations(pols, current_dyn.structure.get_masses_array()) + trans = ~current_dyn.structure.get_asr_modes(pols) + #trans = ~CC.Methods.get_translations(pols, current_dyn.structure.get_masses_array()) # Restrict only to non translational modes w = np.real(w[trans]) @@ -2093,7 +2098,8 @@ def GetStructPrecond(current_dyn, ignore_small_w = False, w_pols = None): # Select translations if not ignore_small_w: - not_trans = ~CC.Methods.get_translations(pols, mass) + not_trans = ~current_dyn.structure.get_asr_modes(pols) + # not_trans = ~CC.Methods.get_translations(pols, mass) else: not_trans = np.abs(w) > CC.Phonons.__EPSILON_W__ diff --git a/tests/test_1d_mat/1ddyn_asr1 b/tests/test_1d_mat/1ddyn_asr1 new file mode 100644 index 000000000..53a4c061e --- /dev/null +++ b/tests/test_1d_mat/1ddyn_asr1 @@ -0,0 +1,1077 @@ +Dynamical matrix file +File generated with the CellConstructor by Lorenzo Monacelli +2 12 0 8.5037676000000015 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 +Basis vectors + 0.9732171079999999 0.0000000000000000 0.0000000000000000 + 0.4866085540000000 0.8453193620000000 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 1.5901920510000001 + 1 'O ' 14582.1964298742004758 + 2 'H ' 918.8360549359649667 + 1 1 0.4872620790757488 0.2858790308866621 0.0958438380172170 + 2 2 0.4849260468383533 0.2782616354638305 0.3143499135404286 + 3 2 0.4876564450664775 0.0681039434807955 0.0337007631326889 + 4 1 0.9724000355695203 0.5640416211669737 1.4862689774829931 + 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0.000000 0.004519 0.000000 ) +( -0.107638 0.000000 0.298833 0.000000 -0.081631 0.000000 ) +( -0.106032 0.000000 0.272616 0.000000 -0.003746 0.000000 ) +( -0.115273 0.000000 0.297623 0.000000 0.056521 0.000000 ) +( -0.113356 0.000000 0.293178 0.000000 0.010907 0.000000 ) +( 0.106750 0.000000 -0.272623 0.000000 0.004358 0.000000 ) +( 0.030364 0.000000 -0.127171 0.000000 0.004521 0.000000 ) +( 0.107682 0.000000 -0.298869 0.000000 -0.081630 0.000000 ) +( 0.106063 0.000000 -0.272615 0.000000 -0.003748 0.000000 ) +( 0.115280 0.000000 -0.297655 0.000000 0.056518 0.000000 ) +( 0.113320 0.000000 -0.293215 0.000000 0.010910 0.000000 ) + freq ( 6) = 2.66797965 [THz] = 88.99420903 [cm-1] +( -0.264755 0.000000 -0.110778 0.000000 -0.012818 0.000000 ) +( -0.050500 0.000000 -0.084928 0.000000 -0.018655 0.000000 ) +( -0.288912 0.000000 -0.122034 0.000000 -0.000581 0.000000 ) +( -0.280206 0.000000 -0.099908 0.000000 0.014653 0.000000 ) +( -0.309122 0.000000 -0.113585 0.000000 0.041733 0.000000 ) +( -0.309969 0.000000 -0.105708 0.000000 -0.051640 0.000000 ) +( 0.265163 0.000000 0.110658 0.000000 -0.012689 0.000000 ) +( 0.050488 0.000000 0.085382 0.000000 -0.018526 0.000000 ) +( 0.288880 0.000000 0.122531 0.000000 -0.000500 0.000000 ) +( 0.279798 0.000000 0.099913 0.000000 0.014514 0.000000 ) +( 0.308871 0.000000 0.113703 0.000000 0.041622 0.000000 ) +( 0.310268 0.000000 0.106458 0.000000 -0.051524 0.000000 ) + freq ( 7) = 5.92423199 [THz] = 197.61108015 [cm-1] +( -0.000028 0.000000 0.041665 0.000000 0.357489 0.000000 ) +( 0.000060 0.000000 -0.043344 0.000000 0.358157 0.000000 ) +( -0.000090 0.000000 0.114119 0.000000 0.223896 0.000000 ) +( -0.000101 0.000000 -0.052983 0.000000 -0.351341 0.000000 ) +( -0.037619 0.000000 0.053954 0.000000 -0.145159 0.000000 ) +( 0.037376 0.000000 0.053983 0.000000 -0.145127 0.000000 ) +( 0.000030 0.000000 0.041707 0.000000 -0.357560 0.000000 ) +( -0.000060 0.000000 -0.043197 0.000000 -0.358256 0.000000 ) +( 0.000090 0.000000 0.114177 0.000000 -0.224038 0.000000 ) +( 0.000099 0.000000 -0.052932 0.000000 0.351423 0.000000 ) +( -0.037379 0.000000 0.054050 0.000000 0.145166 0.000000 ) +( 0.037621 0.000000 0.054023 0.000000 0.145199 0.000000 ) + freq ( 8) = 8.17415943 [THz] = 272.66057045 [cm-1] +( 0.252960 0.000000 0.136092 0.000000 0.145717 0.000000 ) +( 0.259533 0.000000 0.157905 0.000000 0.174792 0.000000 ) +( 0.054603 0.000000 0.168011 0.000000 0.141841 0.000000 ) +( -0.240458 0.000000 -0.146864 0.000000 -0.160458 0.000000 ) +( -0.203419 0.000000 0.020935 0.000000 -0.106953 0.000000 ) +( -0.207347 0.000000 -0.144128 0.000000 0.024223 0.000000 ) +( -0.252193 0.000000 -0.136120 0.000000 0.145738 0.000000 ) +( -0.259426 0.000000 -0.157847 0.000000 0.174813 0.000000 ) +( -0.054584 0.000000 -0.167973 0.000000 0.141854 0.000000 ) +( 0.239747 0.000000 0.146877 0.000000 -0.160474 0.000000 ) +( 0.202874 0.000000 -0.020600 0.000000 -0.106780 0.000000 ) +( 0.206875 0.000000 0.143925 0.000000 0.024018 0.000000 ) + freq ( 9) = 8.48197328 [THz] = 282.92813370 [cm-1] +( 0.374319 0.000000 -0.001341 0.000000 -0.000823 0.000000 ) +( 0.094494 0.000000 -0.000926 0.000000 -0.000947 0.000000 ) +( 0.095948 0.000000 -0.001551 0.000000 -0.000426 0.000000 ) +( -0.348132 0.000000 0.001652 0.000000 0.000902 0.000000 ) +( -0.297935 0.000000 0.124036 0.000000 -0.086181 0.000000 ) +( -0.297837 0.000000 -0.122198 0.000000 0.086278 0.000000 ) +( 0.372010 0.000000 0.001345 0.000000 -0.000820 0.000000 ) +( 0.093312 0.000000 0.000913 0.000000 -0.000944 0.000000 ) +( 0.093937 0.000000 0.001537 0.000000 -0.000424 0.000000 ) +( -0.346958 0.000000 -0.001653 0.000000 0.000901 0.000000 ) +( -0.297492 0.000000 0.120862 0.000000 0.086151 0.000000 ) +( -0.297608 0.000000 -0.122729 0.000000 -0.086056 0.000000 ) + freq ( 10) = 8.79752583 [THz] = 293.45383239 [cm-1] +( 0.000002 0.000000 -0.008678 0.000000 0.283911 0.000000 ) +( -0.000001 0.000000 -0.007966 0.000000 0.295389 0.000000 ) +( 0.000005 0.000000 -0.004150 0.000000 0.272828 0.000000 ) +( -0.000000 0.000000 0.009688 0.000000 0.301224 0.000000 ) +( -0.000427 0.000000 -0.001948 0.000000 0.288716 0.000000 ) +( 0.000430 0.000000 -0.001953 0.000000 0.288714 0.000000 ) +( -0.000002 0.000000 -0.008673 0.000000 -0.283906 0.000000 ) +( 0.000001 0.000000 -0.007966 0.000000 -0.295382 0.000000 ) +( -0.000004 0.000000 -0.004146 0.000000 -0.272820 0.000000 ) +( -0.000001 0.000000 0.009681 0.000000 -0.301230 0.000000 ) +( -0.000430 0.000000 -0.001960 0.000000 -0.288718 0.000000 ) +( 0.000425 0.000000 -0.001955 0.000000 -0.288720 0.000000 ) + freq ( 11) = 9.92136328 [THz] = 330.94100937 [cm-1] +( -0.163257 0.000000 -0.082884 0.000000 0.289805 0.000000 ) +( -0.124116 0.000000 -0.152560 0.000000 0.314975 0.000000 ) +( 0.067429 0.000000 -0.009946 0.000000 0.161455 0.000000 ) +( 0.116087 0.000000 0.052464 0.000000 -0.303719 0.000000 ) +( 0.099296 0.000000 0.130613 0.000000 -0.088733 0.000000 ) +( 0.135618 0.000000 0.152585 0.000000 -0.166806 0.000000 ) +( 0.164721 0.000000 0.083319 0.000000 0.289740 0.000000 ) +( 0.125405 0.000000 0.152023 0.000000 0.314907 0.000000 ) +( -0.065210 0.000000 0.009632 0.000000 0.161436 0.000000 ) +( -0.117484 0.000000 -0.052739 0.000000 -0.303669 0.000000 ) +( -0.101162 0.000000 -0.131156 0.000000 -0.088421 0.000000 ) +( -0.138332 0.000000 -0.153723 0.000000 -0.166939 0.000000 ) + freq ( 12) = 11.51246256 [THz] = 384.01436063 [cm-1] +( -0.000052 0.000000 0.331834 0.000000 -0.035349 0.000000 ) +( 0.000012 0.000000 0.184622 0.000000 -0.032165 0.000000 ) +( -0.000033 0.000000 0.344354 0.000000 -0.041910 0.000000 ) +( 0.000015 0.000000 -0.337584 0.000000 0.046547 0.000000 ) +( 0.033464 0.000000 -0.219001 0.000000 0.099227 0.000000 ) +( -0.033484 0.000000 -0.218927 0.000000 0.099247 0.000000 ) +( 0.000051 0.000000 0.331385 0.000000 0.035049 0.000000 ) +( -0.000012 0.000000 0.184206 0.000000 0.031863 0.000000 ) +( 0.000032 0.000000 0.343974 0.000000 0.041721 0.000000 ) +( -0.000014 0.000000 -0.337104 0.000000 -0.046252 0.000000 ) +( 0.033421 0.000000 -0.218574 0.000000 -0.098963 0.000000 ) +( -0.033398 0.000000 -0.218645 0.000000 -0.098942 0.000000 ) + freq ( 13) = 19.79405221 [THz] = 660.25841718 [cm-1] +( 0.007342 0.000000 -0.000155 0.000000 0.000095 0.000000 ) +( -0.206107 0.000000 -0.000441 0.000000 0.000038 0.000000 ) +( -0.277750 0.000000 -0.000080 0.000000 -0.000251 0.000000 ) +( -0.008987 0.000000 0.000190 0.000000 -0.000046 0.000000 ) +( 0.254982 0.000000 0.308157 0.000000 -0.172464 0.000000 ) +( 0.255117 0.000000 -0.308366 0.000000 0.171891 0.000000 ) +( 0.007138 0.000000 0.000154 0.000000 0.000096 0.000000 ) +( -0.206192 0.000000 0.000461 0.000000 0.000038 0.000000 ) +( -0.276349 0.000000 0.000085 0.000000 -0.000262 0.000000 ) +( -0.008989 0.000000 -0.000191 0.000000 -0.000046 0.000000 ) +( 0.255959 0.000000 0.309497 0.000000 0.172017 0.000000 ) +( 0.255832 0.000000 -0.309281 0.000000 -0.172583 0.000000 ) + freq ( 14) = 19.86363081 [THz] = 662.57930915 [cm-1] +( 0.000004 0.000000 -0.005249 0.000000 -0.008036 0.000000 ) +( -0.000005 0.000000 0.436928 0.000000 -0.003040 0.000000 ) +( -0.000104 0.000000 -0.136059 0.000000 0.413391 0.000000 ) +( -0.000003 0.000000 0.004058 0.000000 0.008512 0.000000 ) +( -0.001440 0.000000 -0.140885 0.000000 -0.199756 0.000000 ) +( 0.001540 0.000000 -0.141055 0.000000 -0.199760 0.000000 ) +( -0.000005 0.000000 -0.005244 0.000000 0.008035 0.000000 ) +( 0.000010 0.000000 0.436878 0.000000 0.003041 0.000000 ) +( 0.000111 0.000000 -0.136041 0.000000 -0.413343 0.000000 ) +( 0.000003 0.000000 0.004049 0.000000 -0.008511 0.000000 ) +( -0.001545 0.000000 -0.141050 0.000000 0.199734 0.000000 ) +( 0.001431 0.000000 -0.140864 0.000000 0.199739 0.000000 ) + freq ( 15) = 20.04062830 [THz] = 668.48330909 [cm-1] +( 0.002988 0.000000 0.000153 0.000000 0.001422 0.000000 ) +( 0.011614 0.000000 -0.022007 0.000000 0.000297 0.000000 ) +( -0.394214 0.000000 0.005582 0.000000 -0.019570 0.000000 ) +( -0.008479 0.000000 -0.001249 0.000000 -0.000798 0.000000 ) +( 0.218480 0.000000 0.355013 0.000000 -0.020058 0.000000 ) +( 0.218194 0.000000 -0.348248 0.000000 0.029420 0.000000 ) +( -0.002989 0.000000 -0.000164 0.000000 0.001419 0.000000 ) +( -0.012047 0.000000 0.021916 0.000000 0.000296 0.000000 ) +( 0.393921 0.000000 -0.005377 0.000000 -0.019359 0.000000 ) +( 0.008476 0.000000 0.001229 0.000000 -0.000793 0.000000 ) +( -0.218140 0.000000 -0.354629 0.000000 -0.019912 0.000000 ) +( -0.217732 0.000000 0.348244 0.000000 0.029045 0.000000 ) + freq ( 16) = 20.47634608 [THz] = 683.01728767 [cm-1] +( 0.000552 0.000000 0.000017 0.000000 -0.000015 0.000000 ) +( -0.375805 0.000000 0.000117 0.000000 -0.000005 0.000000 ) +( 0.329317 0.000000 -0.000009 0.000000 0.000090 0.000000 ) +( -0.000790 0.000000 -0.000018 0.000000 0.000007 0.000000 ) +( 0.025149 0.000000 -0.171086 0.000000 -0.308739 0.000000 ) +( 0.025133 0.000000 0.171098 0.000000 0.308783 0.000000 ) +( 0.000575 0.000000 -0.000017 0.000000 -0.000015 0.000000 ) +( -0.375762 0.000000 -0.000118 0.000000 -0.000005 0.000000 ) +( 0.328911 0.000000 0.000008 0.000000 0.000090 0.000000 ) +( -0.000791 0.000000 0.000018 0.000000 0.000007 0.000000 ) +( 0.025127 0.000000 -0.171080 0.000000 0.308784 0.000000 ) +( 0.025142 0.000000 0.171066 0.000000 -0.308739 0.000000 ) + freq ( 17) = 23.52492138 [THz] = 784.70679927 [cm-1] +( 0.002431 0.000000 0.008073 0.000000 0.007393 0.000000 ) +( -0.059929 0.000000 -0.407391 0.000000 0.004684 0.000000 ) +( 0.084794 0.000000 0.154088 0.000000 -0.435494 0.000000 ) +( -0.002625 0.000000 -0.033678 0.000000 -0.004660 0.000000 ) +( 0.019762 0.000000 0.140701 0.000000 0.208975 0.000000 ) +( -0.006510 0.000000 0.113005 0.000000 0.178437 0.000000 ) +( -0.002424 0.000000 -0.007951 0.000000 0.007372 0.000000 ) +( 0.060477 0.000000 0.406298 0.000000 0.004663 0.000000 ) +( -0.083769 0.000000 -0.155085 0.000000 -0.435511 0.000000 ) +( 0.002589 0.000000 0.033820 0.000000 -0.004670 0.000000 ) +( -0.019852 0.000000 -0.140816 0.000000 0.209775 0.000000 ) +( 0.005498 0.000000 -0.114986 0.000000 0.178212 0.000000 ) + freq ( 18) = 24.09538244 [THz] = 803.73532922 [cm-1] +( 0.042248 0.000000 -0.013723 0.000000 0.013427 0.000000 ) +( -0.066888 0.000000 -0.101126 0.000000 0.004285 0.000000 ) +( -0.423715 0.000000 0.011789 0.000000 -0.080206 0.000000 ) +( 0.021081 0.000000 0.022586 0.000000 0.000097 0.000000 ) +( -0.191655 0.000000 -0.153021 0.000000 0.243297 0.000000 ) +( -0.169786 0.000000 0.059584 0.000000 -0.381940 0.000000 ) +( -0.042218 0.000000 0.013553 0.000000 0.013482 0.000000 ) +( 0.065997 0.000000 0.102862 0.000000 0.004340 0.000000 ) +( 0.422609 0.000000 -0.010571 0.000000 -0.080334 0.000000 ) +( -0.020942 0.000000 -0.022792 0.000000 0.000117 0.000000 ) +( 0.190666 0.000000 0.151693 0.000000 0.241597 0.000000 ) +( 0.170071 0.000000 -0.055259 0.000000 -0.381491 0.000000 ) + freq ( 19) = 27.56115997 [THz] = 919.34120719 [cm-1] +( -0.015305 0.000000 0.001222 0.000000 -0.021090 0.000000 ) +( 0.163589 0.000000 0.198793 0.000000 -0.013555 0.000000 ) +( 0.153381 0.000000 -0.054628 0.000000 0.154031 0.000000 ) +( 0.011796 0.000000 -0.027271 0.000000 -0.015974 0.000000 ) +( -0.019702 0.000000 0.296207 0.000000 0.531958 0.000000 ) +( -0.042558 0.000000 0.027443 0.000000 -0.084301 0.000000 ) +( 0.015063 0.000000 -0.001011 0.000000 -0.021188 0.000000 ) +( -0.160863 0.000000 -0.201101 0.000000 -0.013646 0.000000 ) +( -0.149912 0.000000 0.053665 0.000000 0.154523 0.000000 ) +( -0.012023 0.000000 0.027515 0.000000 -0.016056 0.000000 ) +( 0.020918 0.000000 -0.294973 0.000000 0.534524 0.000000 ) +( 0.042583 0.000000 -0.032623 0.000000 -0.084229 0.000000 ) + freq ( 20) = 29.28207102 [THz] = 976.74461272 [cm-1] +( 0.022610 0.000000 -0.004282 0.000000 -0.008143 0.000000 ) +( -0.663082 0.000000 0.117877 0.000000 -0.010659 0.000000 ) +( -0.000889 0.000000 -0.048754 0.000000 0.106591 0.000000 ) +( -0.014078 0.000000 -0.006875 0.000000 -0.010633 0.000000 ) +( -0.005880 0.000000 0.087506 0.000000 0.087344 0.000000 ) +( -0.005624 0.000000 0.059152 0.000000 0.114721 0.000000 ) +( -0.022607 0.000000 0.004205 0.000000 -0.008125 0.000000 ) +( 0.662830 0.000000 -0.117181 0.000000 -0.010643 0.000000 ) +( 0.000514 0.000000 0.049170 0.000000 0.106486 0.000000 ) +( 0.014052 0.000000 0.006796 0.000000 -0.010609 0.000000 ) +( 0.006204 0.000000 -0.086871 0.000000 0.086884 0.000000 ) +( 0.006299 0.000000 -0.058430 0.000000 0.114561 0.000000 ) + freq ( 21) = 30.82714539 [THz] = 1028.28273873 [cm-1] +( 0.012307 0.000000 -0.025355 0.000000 -0.009199 0.000000 ) +( 0.146333 0.000000 0.131518 0.000000 -0.017216 0.000000 ) +( -0.354435 0.000000 -0.047359 0.000000 0.050061 0.000000 ) +( 0.009000 0.000000 0.001407 0.000000 -0.024206 0.000000 ) +( -0.041264 0.000000 -0.040589 0.000000 0.043782 0.000000 ) +( -0.010790 0.000000 0.356354 0.000000 0.453728 0.000000 ) +( -0.009991 0.000000 0.025093 0.000000 -0.008988 0.000000 ) +( -0.171717 0.000000 -0.128180 0.000000 -0.017040 0.000000 ) +( 0.329216 0.000000 0.047361 0.000000 0.048404 0.000000 ) +( -0.007280 0.000000 -0.001737 0.000000 -0.023946 0.000000 ) +( 0.034180 0.000000 0.032526 0.000000 0.033126 0.000000 ) +( 0.004425 0.000000 -0.342240 0.000000 0.457978 0.000000 ) + freq ( 22) = 31.17320247 [THz] = 1039.82595899 [cm-1] +( -0.039749 0.000000 -0.000676 0.000000 -0.000209 0.000000 ) +( 0.451260 0.000000 0.003346 0.000000 -0.000459 0.000000 ) +( 0.409913 0.000000 -0.001259 0.000000 0.001257 0.000000 ) +( -0.029475 0.000000 0.000091 0.000000 -0.000623 0.000000 ) +( 0.118887 0.000000 0.164357 0.000000 -0.130919 0.000000 ) +( 0.119798 0.000000 -0.156616 0.000000 0.143340 0.000000 ) +( -0.040622 0.000000 0.000666 0.000000 -0.000200 0.000000 ) +( 0.443535 0.000000 -0.003211 0.000000 -0.000452 0.000000 ) +( 0.434289 0.000000 0.001252 0.000000 0.001185 0.000000 ) +( -0.030038 0.000000 -0.000104 0.000000 -0.000612 0.000000 ) +( 0.121607 0.000000 0.170151 0.000000 0.129193 0.000000 ) +( 0.120719 0.000000 -0.177645 0.000000 -0.117045 0.000000 ) + freq ( 23) = 32.44099959 [THz] = 1082.11511280 [cm-1] +( -0.000121 0.000000 -0.016691 0.000000 -0.022541 0.000000 ) +( 0.000180 0.000000 0.257459 0.000000 -0.017444 0.000000 ) +( 0.003130 0.000000 -0.100059 0.000000 0.210691 0.000000 ) +( -0.000073 0.000000 -0.025226 0.000000 -0.031215 0.000000 ) +( 0.004863 0.000000 0.255422 0.000000 0.352449 0.000000 ) +( -0.004236 0.000000 0.252296 0.000000 0.349556 0.000000 ) +( 0.000125 0.000000 -0.016784 0.000000 0.022570 0.000000 ) +( -0.000223 0.000000 0.258287 0.000000 0.017579 0.000000 ) +( -0.003160 0.000000 -0.100554 0.000000 -0.211452 0.000000 ) +( 0.000076 0.000000 -0.025202 0.000000 0.031327 0.000000 ) +( 0.004120 0.000000 0.252790 0.000000 -0.350381 0.000000 ) +( -0.004780 0.000000 0.255929 0.000000 -0.353249 0.000000 ) + freq ( 24) = 35.94458922 [THz] = 1198.98226648 [cm-1] +( 0.001217 0.000000 -0.000017 0.000000 0.000002 0.000000 ) +( 0.339086 0.000000 0.000034 0.000000 -0.000006 0.000000 ) +( -0.365433 0.000000 0.000005 0.000000 -0.000052 0.000000 ) +( 0.000964 0.000000 0.000012 0.000000 -0.000009 0.000000 ) +( -0.004076 0.000000 -0.207223 0.000000 -0.286420 0.000000 ) +( -0.004026 0.000000 0.207278 0.000000 0.286600 0.000000 ) +( 0.001275 0.000000 0.000017 0.000000 0.000001 0.000000 ) +( 0.339058 0.000000 -0.000034 0.000000 -0.000006 0.000000 ) +( -0.367191 0.000000 -0.000003 0.000000 -0.000051 0.000000 ) +( 0.001021 0.000000 -0.000012 0.000000 -0.000010 0.000000 ) +( -0.004214 0.000000 -0.208144 0.000000 0.287241 0.000000 ) +( -0.004262 0.000000 0.208089 0.000000 -0.287057 0.000000 ) + freq ( 25) = 48.02439408 [THz] = 1601.92112653 [cm-1] +( 0.000038 0.000000 0.030037 0.000000 -0.023732 0.000000 ) +( 0.000071 0.000000 -0.373099 0.000000 -0.008127 0.000000 ) +( -0.001368 0.000000 -0.109525 0.000000 0.371988 0.000000 ) +( 0.000051 0.000000 0.027232 0.000000 -0.019804 0.000000 ) +( -0.217259 0.000000 -0.216162 0.000000 0.168911 0.000000 ) +( 0.217133 0.000000 -0.214690 0.000000 0.169625 0.000000 ) +( -0.000037 0.000000 0.027215 0.000000 0.021701 0.000000 ) +( -0.000076 0.000000 -0.335791 0.000000 0.007051 0.000000 ) +( 0.001353 0.000000 -0.099590 0.000000 -0.337541 0.000000 ) +( -0.000047 0.000000 0.026665 0.000000 0.018675 0.000000 ) +( -0.207856 0.000000 -0.206809 0.000000 -0.161216 0.000000 ) +( 0.207936 0.000000 -0.208298 0.000000 -0.160525 0.000000 ) + freq ( 26) = 48.10441051 [THz] = 1604.59018703 [cm-1] +( -0.000261 0.000000 -0.027922 0.000000 0.021149 0.000000 ) +( -0.008352 0.000000 0.386041 0.000000 0.015144 0.000000 ) +( -0.008848 0.000000 0.095649 0.000000 -0.339388 0.000000 ) +( 0.000617 0.000000 -0.018160 0.000000 0.019982 0.000000 ) +( 0.184686 0.000000 0.175890 0.000000 -0.165012 0.000000 ) +( -0.191355 0.000000 0.178030 0.000000 -0.163093 0.000000 ) +( 0.000261 0.000000 0.030032 0.000000 0.022842 0.000000 ) +( 0.008349 0.000000 -0.412359 0.000000 0.015708 0.000000 ) +( 0.008804 0.000000 -0.103094 0.000000 -0.365774 0.000000 ) +( -0.000646 0.000000 0.020174 0.000000 0.021415 0.000000 ) +( -0.200618 0.000000 -0.191842 0.000000 -0.177398 0.000000 ) +( 0.207794 0.000000 -0.193756 0.000000 -0.175320 0.000000 ) + freq ( 27) = 49.40475295 [THz] = 1647.96493591 [cm-1] +( -0.001939 0.000000 -0.019678 0.000000 0.015226 0.000000 ) +( -0.011184 0.000000 0.308966 0.000000 -0.006078 0.000000 ) +( 0.051587 0.000000 0.087913 0.000000 -0.304522 0.000000 ) +( -0.001552 0.000000 0.031693 0.000000 -0.016207 0.000000 ) +( -0.232926 0.000000 -0.234539 0.000000 0.177300 0.000000 ) +( 0.230372 0.000000 -0.298249 0.000000 0.148897 0.000000 ) +( 0.001890 0.000000 0.020103 0.000000 0.015672 0.000000 ) +( 0.011403 0.000000 -0.314676 0.000000 -0.005956 0.000000 ) +( -0.050956 0.000000 -0.087645 0.000000 -0.310436 0.000000 ) +( 0.001367 0.000000 -0.030889 0.000000 -0.015684 0.000000 ) +( 0.225922 0.000000 0.226914 0.000000 0.171821 0.000000 ) +( -0.220519 0.000000 0.291811 0.000000 0.144718 0.000000 ) + freq ( 28) = 50.92356635 [THz] = 1698.62709024 [cm-1] +( 0.000006 0.000000 -0.019389 0.000000 0.013377 0.000000 ) +( 0.000166 0.000000 0.339221 0.000000 0.008329 0.000000 ) +( 0.000204 0.000000 0.106150 0.000000 -0.326455 0.000000 ) +( -0.000015 0.000000 0.021546 0.000000 -0.015412 0.000000 ) +( -0.212708 0.000000 -0.239915 0.000000 0.166327 0.000000 ) +( 0.212864 0.000000 -0.239972 0.000000 0.166271 0.000000 ) +( -0.000006 0.000000 -0.019530 0.000000 -0.013533 0.000000 ) +( -0.000166 0.000000 0.342502 0.000000 -0.008291 0.000000 ) +( -0.000203 0.000000 0.106977 0.000000 0.329470 0.000000 ) +( 0.000016 0.000000 0.021786 0.000000 0.015532 0.000000 ) +( -0.214965 0.000000 -0.242525 0.000000 -0.167510 0.000000 ) +( 0.214798 0.000000 -0.242473 0.000000 -0.167570 0.000000 ) + freq ( 29) = 87.36324469 [THz] = 2914.12374986 [cm-1] +( -0.000022 0.000000 -0.020697 0.000000 0.014933 0.000000 ) +( -0.000241 0.000000 -0.000517 0.000000 -0.352088 0.000000 ) +( -0.000670 0.000000 0.334488 0.000000 0.114185 0.000000 ) +( 0.000215 0.000000 -0.020924 0.000000 0.014528 0.000000 ) +( -0.291240 0.000000 0.166520 0.000000 -0.115468 0.000000 ) +( 0.288438 0.000000 0.165407 0.000000 -0.114188 0.000000 ) +( 0.000022 0.000000 0.020721 0.000000 0.014927 0.000000 ) +( 0.000238 0.000000 0.000526 0.000000 -0.352152 0.000000 ) +( 0.000663 0.000000 -0.334862 0.000000 0.114311 0.000000 ) +( -0.000205 0.000000 0.020937 0.000000 0.014540 0.000000 ) +( 0.291369 0.000000 -0.166592 0.000000 -0.115514 0.000000 ) +( -0.288710 0.000000 -0.165566 0.000000 -0.114298 0.000000 ) + freq ( 30) = 88.25718552 [THz] = 2943.94240193 [cm-1] +( 0.000046 0.000000 -0.033743 0.000000 -0.006912 0.000000 ) +( 0.000453 0.000000 -0.008853 0.000000 -0.095574 0.000000 ) +( 0.001321 0.000000 0.516736 0.000000 0.172610 0.000000 ) +( -0.000495 0.000000 -0.017141 0.000000 0.014465 0.000000 ) +( -0.253429 0.000000 0.148365 0.000000 -0.096160 0.000000 ) +( 0.259985 0.000000 0.151188 0.000000 -0.099133 0.000000 ) +( -0.000044 0.000000 -0.032978 0.000000 0.006355 0.000000 ) +( -0.000444 0.000000 -0.006828 0.000000 0.099749 0.000000 ) +( -0.001304 0.000000 0.507869 0.000000 -0.168734 0.000000 ) +( 0.000458 0.000000 -0.017394 0.000000 -0.014528 0.000000 ) +( -0.262328 0.000000 0.150478 0.000000 0.099909 0.000000 ) +( 0.256316 0.000000 0.147987 0.000000 0.097171 0.000000 ) + freq ( 31) = 90.50747817 [THz] = 3019.00407458 [cm-1] +( -0.004157 0.000000 -0.002056 0.000000 -0.003031 0.000000 ) +( -0.007042 0.000000 -0.000236 0.000000 0.034394 0.000000 ) +( -0.008841 0.000000 0.031291 0.000000 0.009525 0.000000 ) +( 0.060503 0.000000 0.000058 0.000000 0.000257 0.000000 ) +( -0.440513 0.000000 0.268452 0.000000 -0.185899 0.000000 ) +( -0.438465 0.000000 -0.268050 0.000000 0.186005 0.000000 ) +( -0.003312 0.000000 0.002005 0.000000 -0.003026 0.000000 ) +( -0.005959 0.000000 0.000234 0.000000 0.034614 0.000000 ) +( -0.005598 0.000000 -0.030526 0.000000 0.009275 0.000000 ) +( 0.048718 0.000000 -0.000080 0.000000 0.000239 0.000000 ) +( -0.353513 0.000000 0.216951 0.000000 0.149805 0.000000 ) +( -0.354925 0.000000 -0.216976 0.000000 -0.149463 0.000000 ) + freq ( 32) = 90.51787526 [THz] = 3019.35088388 [cm-1] +( 0.002360 0.000000 0.021993 0.000000 0.030597 0.000000 ) +( 0.001308 0.000000 0.007788 0.000000 -0.341313 0.000000 ) +( 0.003865 0.000000 -0.324807 0.000000 -0.102735 0.000000 ) +( -0.032722 0.000000 -0.001585 0.000000 -0.002057 0.000000 ) +( 0.236727 0.000000 -0.147828 0.000000 0.096514 0.000000 ) +( 0.239649 0.000000 0.143815 0.000000 -0.105411 0.000000 ) +( -0.003287 0.000000 -0.021957 0.000000 0.030593 0.000000 ) +( -0.002922 0.000000 -0.007784 0.000000 -0.341472 0.000000 ) +( -0.005659 0.000000 0.324259 0.000000 -0.102556 0.000000 ) +( 0.046286 0.000000 0.001601 0.000000 -0.002043 0.000000 ) +( -0.335058 0.000000 0.207946 0.000000 0.138100 0.000000 ) +( -0.338454 0.000000 -0.204215 0.000000 -0.147177 0.000000 ) + freq ( 33) = 92.01314698 [THz] = 3069.22777280 [cm-1] +( -0.001894 0.000000 0.018864 0.000000 0.033562 0.000000 ) +( 0.009230 0.000000 -0.015361 0.000000 -0.412109 0.000000 ) +( 0.013062 0.000000 -0.289138 0.000000 -0.081904 0.000000 ) +( 0.035041 0.000000 0.002087 0.000000 -0.004101 0.000000 ) +( -0.210827 0.000000 0.151906 0.000000 -0.096809 0.000000 ) +( -0.307186 0.000000 -0.178804 0.000000 0.123339 0.000000 ) +( 0.002069 0.000000 -0.019580 0.000000 0.033524 0.000000 ) +( -0.008874 0.000000 0.015314 0.000000 -0.407302 0.000000 ) +( -0.012571 0.000000 0.300092 0.000000 -0.085498 0.000000 ) +( -0.037661 0.000000 -0.002366 0.000000 -0.004344 0.000000 ) +( 0.225798 0.000000 -0.161114 0.000000 -0.103322 0.000000 ) +( 0.330153 0.000000 0.192890 0.000000 0.132959 0.000000 ) + freq ( 34) = 94.95898967 [THz] = 3167.49049390 [cm-1] +( 0.000000 0.000000 -0.003568 0.000000 0.040058 0.000000 ) +( -0.000106 0.000000 -0.006715 0.000000 -0.660614 0.000000 ) +( -0.000298 0.000000 0.069725 0.000000 0.041407 0.000000 ) +( -0.000054 0.000000 0.009149 0.000000 -0.006479 0.000000 ) +( 0.130414 0.000000 -0.076213 0.000000 0.056453 0.000000 ) +( -0.129471 0.000000 -0.075353 0.000000 0.056095 0.000000 ) +( 0.000000 0.000000 -0.003678 0.000000 -0.040268 0.000000 ) +( 0.000105 0.000000 -0.007240 0.000000 0.664580 0.000000 ) +( 0.000295 0.000000 0.070994 0.000000 -0.042166 0.000000 ) +( 0.000050 0.000000 0.009322 0.000000 0.006598 0.000000 ) +( 0.131925 0.000000 -0.076255 0.000000 -0.056986 0.000000 ) +( -0.132811 0.000000 -0.077081 0.000000 -0.057321 0.000000 ) + freq ( 35) = 97.51310236 [THz] = 3252.68651062 [cm-1] +( -0.000001 0.000000 -0.024935 0.000000 -0.023677 0.000000 ) +( 0.000074 0.000000 -0.008742 0.000000 0.226439 0.000000 ) +( -0.000261 0.000000 0.403790 0.000000 0.138627 0.000000 ) +( 0.000181 0.000000 0.019672 0.000000 -0.014373 0.000000 ) +( 0.284651 0.000000 -0.155113 0.000000 0.112951 0.000000 ) +( -0.287122 0.000000 -0.156317 0.000000 0.114138 0.000000 ) +( 0.000003 0.000000 -0.026648 0.000000 0.022923 0.000000 ) +( -0.000072 0.000000 -0.009695 0.000000 -0.203739 0.000000 ) +( 0.000262 0.000000 0.431426 0.000000 -0.148913 0.000000 ) +( -0.000209 0.000000 0.021170 0.000000 0.015395 0.000000 ) +( 0.309047 0.000000 -0.168172 0.000000 -0.122557 0.000000 ) +( -0.306170 0.000000 -0.166717 0.000000 -0.121199 0.000000 ) + freq ( 36) = 97.68696786 [THz] = 3258.48603862 [cm-1] +( 0.000012 0.000000 0.023721 0.000000 -0.008992 0.000000 ) +( 0.003820 0.000000 0.009578 0.000000 0.292149 0.000000 ) +( -0.001722 0.000000 -0.389147 0.000000 -0.142514 0.000000 ) +( 0.005214 0.000000 -0.020724 0.000000 0.014252 0.000000 ) +( -0.339220 0.000000 0.188293 0.000000 -0.133653 0.000000 ) +( 0.264772 0.000000 0.146017 0.000000 -0.099122 0.000000 ) +( 0.000042 0.000000 -0.022160 0.000000 -0.010358 0.000000 ) +( -0.003755 0.000000 -0.008709 0.000000 0.304247 0.000000 ) +( 0.001782 0.000000 0.363280 0.000000 -0.133246 0.000000 ) +( -0.005901 0.000000 0.018981 0.000000 0.012968 0.000000 ) +( 0.318987 0.000000 -0.177419 0.000000 -0.125754 0.000000 ) +( -0.234625 0.000000 -0.129000 0.000000 -0.087013 0.000000 ) +*************************************************************************** diff --git a/tests/test_1d_mat/test_1d_asr_relax.py b/tests/test_1d_mat/test_1d_asr_relax.py new file mode 100644 index 000000000..66f05acfa --- /dev/null +++ b/tests/test_1d_mat/test_1d_asr_relax.py @@ -0,0 +1,53 @@ +import numpy as np +import cellconstructor as CC, cellconstructor.Phonons +import sscha, sscha.Ensemble, sscha.SchaMinimizer +import sscha.Relax +import ase, ase.calculators, ase.calculators.emt + + +def test_1d_asr_relax(verbose=False): + # Load the dynamical matrix + dyn = CC.Phonons.Phonons("1ddyn_asr") + + # Impose it is a 1D system + dyn.structure.one_dim_axis = 2 + + # Apply a small random perturbation to the dynamical matrix + dyn.structure.coords += np.random.normal(0, 0.01, dyn.structure.coords.shape) + + # Impose the symmetries and the ASR of a 1D system + dyn.Symmetrize() + + # Check that we have 4 acoustic modes + w, p = dyn.DiagonalizeSupercell() + acoustic = dyn.structure.get_asr_modes(p) + assert np.sum(acoustic.astype(int)) == 4, "Starting dynamical matrix does not have 4 acoustic modes" + + if verbose: + print("Starting acoustic modes") + print(acoustic) + + ens = sscha.Ensemble.Ensemble(dyn, 100) + minim = sscha.SchaMinimizer.SSCHA_Minimizer(ens) + + calc = ase.calculators.emt.EMT() + + relax = sscha.Relax.SSCHA(minim, + ase_calculator=calc, + N_configs=10, + max_pop=2) + relax.relax() + + + # Check if we have + w, p = relax.minim.dyn.DiagonalizeSupercell() + acoustic = relax.minim.dyn.structure.get_asr_modes(p) + assert np.sum(acoustic.astype(int)) == 4, "Final dynamical matrix does not have 4 acoustic modes" + + if verbose: + print("Final acoustic modes") + print(acoustic) + + +if __name__ == "__main__": + test_1d_asr_relax(verbose=True) From be9df673a020c4622645dc7ab433b6387477e98a Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Tue, 16 Jan 2024 18:17:59 +0100 Subject: [PATCH 2/4] Fixing a bug in the minimization --- Modules/SchaMinimizer.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Modules/SchaMinimizer.py b/Modules/SchaMinimizer.py index 0e9bada86..ed1eac5d5 100644 --- a/Modules/SchaMinimizer.py +++ b/Modules/SchaMinimizer.py @@ -350,7 +350,7 @@ def minimization_step(self, custom_function_gradient = None, timer=None): if timer is not None: dyn_grad, err = timer.execute_timed_function(self.ensemble.get_fourier_gradient) else: - dyn_grad, err = self.ensemble.get_fourier_gradiennt() + dyn_grad, err = self.ensemble.get_fourier_gradient() else: if timer is not None: dyn_grad, err = timer.execute_timed_function(self.ensemble.get_preconditioned_gradient_parallel, True, True, preconditioned=1) From b335690de577a7e23327d44d7ba1794a93831b05 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 1 Oct 2025 13:37:26 +0200 Subject: [PATCH 3/4] Fixed the test path --- tests/test_1d_mat/test_1d_asr_relax.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/tests/test_1d_mat/test_1d_asr_relax.py b/tests/test_1d_mat/test_1d_asr_relax.py index 66f05acfa..171815456 100644 --- a/tests/test_1d_mat/test_1d_asr_relax.py +++ b/tests/test_1d_mat/test_1d_asr_relax.py @@ -6,6 +6,11 @@ def test_1d_asr_relax(verbose=False): + # Set the current working directory + total_path = os.path.dirname(os.path.abspath(__file__)) + os.chdir(total_path) + + # Load the dynamical matrix dyn = CC.Phonons.Phonons("1ddyn_asr") From e977c09b2eae41a6589e04ce63376a1280028f48 Mon Sep 17 00:00:00 2001 From: Lorenzo Monacelli Date: Wed, 1 Oct 2025 16:43:45 +0200 Subject: [PATCH 4/4] Fixed a test --- tests/test_1d_mat/test_1d_asr_relax.py | 1 + 1 file changed, 1 insertion(+) diff --git a/tests/test_1d_mat/test_1d_asr_relax.py b/tests/test_1d_mat/test_1d_asr_relax.py index 171815456..640a4597f 100644 --- a/tests/test_1d_mat/test_1d_asr_relax.py +++ b/tests/test_1d_mat/test_1d_asr_relax.py @@ -3,6 +3,7 @@ import sscha, sscha.Ensemble, sscha.SchaMinimizer import sscha.Relax import ase, ase.calculators, ase.calculators.emt +import sys, os def test_1d_asr_relax(verbose=False):