Commit acfef610 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

include info on spin

parent f202bd31
...@@ -73,11 +73,17 @@ def parse(filename): ...@@ -73,11 +73,17 @@ def parse(filename):
if 'CartesianForces' in r: if 'CartesianForces' in r:
p.addArrayValues('atom_forces_free', p.addArrayValues('atom_forces_free',
c(r.CartesianForces, 'bohr/hartree')) c(r.CartesianForces, 'bohr/hartree'))
p.addArrayValues('gpaw_magnetic_moments', r.MagneticMoments)
p.addRealValue('gpaw_spin_Sz', r.MagneticMoments.sum() / 2.0)
with o(p, 'section_method'): with o(p, 'section_method'):
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT') p.addValue('electronic_structure_method', 'DFT')
p.addValue('XC_functional', get_libxc_name(r.XCFunctional)) p.addValue('XC_functional', get_libxc_name(r.XCFunctional))
p.addValue('scf_threshold_energy_change', c(r.EnergyError, p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree')) 'hartree'))
if r.FixMagneticMoment:
p.addValue('gpaw_fixed_spin_Sz',
r.MagneticMoments.sum() / 2.)
if 'FermiWidth' in r: if 'FermiWidth' in r:
p.addValue('smearing_kind', 'fermi') p.addValue('smearing_kind', 'fermi')
p.addRealValue('smearing_width', p.addRealValue('smearing_width',
......
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