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Commit 0b9c4147 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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handle XC_functional_name correctly

parent 8eca1a42
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...@@ -309,7 +309,6 @@ def parse(fname, fd): ...@@ -309,7 +309,6 @@ def parse(fname, fd):
pew.addValue('electronic_structure_method', 'DFT') pew.addValue('electronic_structure_method', 'DFT')
# XXXXXXXXXXXX read XC functional from text output instead
if oct_theory_level == 'dft': if oct_theory_level == 'dft':
ndim = int(kwargs.get('dimensions', 3)) ndim = int(kwargs.get('dimensions', 3))
assert ndim in range(1, 4), ndim assert ndim in range(1, 4), ndim
...@@ -317,9 +316,10 @@ def parse(fname, fd): ...@@ -317,9 +316,10 @@ def parse(fname, fd):
'lda_x_2d + lda_c_2d_amgb', 'lda_x_2d + lda_c_2d_amgb',
'lda_x + lda_c_pz_mod'][ndim - 1] 'lda_x + lda_c_pz_mod'][ndim - 1]
xcfunctional = kwargs.get('xcfunctional', default_xc) xcfunctional = kwargs.get('xcfunctional', default_xc)
xcfunctional = ''.join(xcfunctional.split()).upper() for functional in xcfunctional.split('+'):
with open_section('section_XC_functionals'): functional = functional.strip().upper()
pew.addValue('XC_functional_name', xcfunctional) with open_section('section_XC_functionals'):
pew.addValue('XC_functional_name', functional)
# Convergence parameters? # Convergence parameters?
......
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