Commit 0b9c4147 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

handle XC_functional_name correctly

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