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Bugfix for the ASR using the new fortran compiler #118

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Merged
mesonepigreco merged 2 commits into from
Nov 3, 2025
Merged

Bugfix for the ASR using the new fortran compiler #118

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dd6fd10
Fixed the error of the acoustic sum rule error for using a new fortra…
mesonepigreco Oct 17, 2025
4228fd4
New version.
mesonepigreco Nov 3, 2025
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10 changes: 5 additions & 5 deletions FModules/second_order_ASR.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -301,20 +301,20 @@ subroutine impose_ASR(FC,R2,pow,SClat,PBC,threshold,maxite,FC_out,verbose,nat,n_

do while (iter < maxite)

if (verbose) write(*,"(' Iter #' I5 ' ====')") ite
if (verbose) write(*,"(' Iter #', I5, ' ====')") ite
if (verbose) write(*,*) ""
call impose_ASR_2nd(FC_tmp,pow,SClat,PBC,.false.,FCvar,sum2nd,FC_out ,nat,n_blocks)
if (verbose) write(*,"(' Sum on 2nd=' e20.6 ' Imp. ASR on 2nd: => delta FC=' e20.6)") sum2nd,FCvar
if (verbose) write(*,"(' Sum on 2nd=', e20.6, ' Imp. ASR on 2nd: => delta FC=' e20.6)") sum2nd,FCvar
call impose_perm_sym(FC_out, R2, SClat,PBC,.false.,FCvar,FC_tmp,nat,n_blocks)
if (verbose) write(*,"(' ' 20X ' Imp. permut sym: => delta FC=' e20.6)") FCvar
if (verbose) write(*,"(' ', 20X, ' Imp. permut sym: => delta FC=' e20.6)") FCvar
if (verbose) write(*,*) ""

! check converg
if ( sum2nd < threshold .and. FCvar < threshold ) then
write(*,*) " "
write(*,"( ' * Convergence reached within threshold:' e20.6 )") threshold
write(*,"( ' * Convergence reached within threshold:', e20.6 )") threshold
write(*,*) " "
write(*,"( ' * Total FC relative variation:' e20.6 )") SUM(ABS(FC-FC_out))/ SUM(ABS(FC))
write(*,"( ' * Total FC relative variation:', e20.6 )") SUM(ABS(FC-FC_out))/ SUM(ABS(FC))
converged = .True.
EXIT
end if
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2 changes: 1 addition & 1 deletion meson.build
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@@ -1,6 +1,6 @@
project('CellConstructor',
['c','fortran'],
version: '1.5.0',
version: '1.5.1',
license: 'GPL',
meson_version: '>= 1.1.0', # <- set min version of meson.
default_options : [
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2 changes: 1 addition & 1 deletion pyproject.toml
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Expand Up @@ -11,7 +11,7 @@ build-backend = "mesonpy"
[project]
# Project metadata, which was previously in the `setup()` call of setup.py.
name = "CellConstructor"
version = "1.5.0" # Make sure this version matches meson.build
version = "1.5.1" # Make sure this version matches meson.build
description = "Python utilities interfaced with ASE for atomic crystal analysis"
authors = [{name = "Lorenzo Monacelli"}]
readme = "README.md"
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