Commit 47a0a8f3 authored by Mikkel Strange's avatar Mikkel Strange

smallf ix

parent 8b3a4a36
......@@ -86,14 +86,12 @@ def parse(filename):
c(r.c.numerical_accuracy_parameters.
electron_temperature, 'K'))
p.addRealValue('total_charge', r.c.charge)
with o(p, 'section_XC_functionals'):
xc = get_libxc_xc_names(r.c.exchange_correlation)
if xc['xc_name'] is not None:
p.addValue('XC_functional_name', xc['xc_name'])
if xc['x_name'] is not None:
p.addValue('XC_functional_name', xc['x_name'])
if xc['c_name'] is not None:
p.addValue('XC_functional_name', xc['c_name'])
xc_names = get_libxc_xc_names(r.c.exchange_correlation)
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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