Commit 1b55a519 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

relativity method

parent 30dbcec9
......@@ -75,7 +75,7 @@ def parse(filename):
with o(p, 'section_frame_sequence'):
pass
with o(p, 'section_method') as method_gid:
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT')
p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree'))
......
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