Commit c062bdd1 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

need a new section_xc_functional for each part of xc

parent 42ac20c6
......@@ -86,10 +86,10 @@ def parse(filename):
p.addValue('smearing_kind', 'fermi')
p.addRealValue('smearing_width',
c(r.FermiWidth, 'hartree'))
with o(p, 'section_XC_functionals'):
xc_names = get_libxc_xc_names(r.XCFunctional)
for name in xc_names.values():
if name is not None:
xc_names = get_libxc_xc_names(r.XCFunctional)
for name in xc_names.values():
if name is not None:
with o(p, 'section_XC_functionals'):
p.addValue('XC_functional_name', name)
with o(p, 'section_single_configuration_calculation'):
p.addValue('single_configuration_calculation_to_system_ref',
......
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