Commit e087f98d authored by Henning Glawe's avatar Henning Glawe
Browse files

propagate total and fermi energies from last iteration

parent 0c067750
......@@ -627,6 +627,15 @@ class ParserFplo14(object):
self, backend, gIndex, section):
backend.addValue('single_configuration_calculation_to_system_ref', self.sectionIdx['system'])
backend.addValue('single_configuration_to_calculation_method_ref', self.sectionIdx['method'])
scf_iter = self.section['scf_iteration']
backend.addValue(
'energy_total',
scf_iter['energy_total_scf_iteration'][-1]
)
backend.addArrayValues(
'energy_reference_fermi',
np.array(scf_iter['energy_reference_fermi_iteration'][-1])
)
def initialize_values(self):
"""allows to reset values if the same superContext is used to parse
......
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