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Commit 1b55a519 authored by Mikkel Strange's avatar Mikkel Strange
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relativity method

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