Commit 30dbcec9 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

restructuring a bit

parent 2b48358d
......@@ -74,9 +74,26 @@ def parse(filename):
p.addValue('ensemble_type', 'NVE')
with o(p, 'section_frame_sequence'):
pass
with o(p, 'section_method') as method_gid:
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT')
p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree'))
if r.FixMagneticMoment:
p.addValue('x_gpaw_fixed_spin_Sz',
r.MagneticMoments.sum() / 2.)
if 'FermiWidth' in r:
p.addValue('smearing_kind', 'fermi')
p.addRealValue('smearing_width',
c(r.FermiWidth, 'hartree'))
with o(p, 'section_XC_functionals'):
p.addValue('XC_functional_name',
get_libxc_name(r.XCFunctional))
with o(p, 'section_single_configuration_calculation'):
p.addValue('single_configuration_calculation_to_system_ref',
system_gid)
p.addValue('single_configuration_to_calculation_method_ref',
method_gid)
p.addRealValue('energy_total', c(r.Epot, 'hartree'))
p.addRealValue('energy_XC', c(r.Exc, 'hartree'))
p.addRealValue('electronic_kinetic_energy', c(r.Ekin, 'hartree'))
......@@ -90,24 +107,6 @@ def parse(filename):
# r.AtomicDensityMatrices)
#p.addArrayValues('x_gpaw_projections_real', r.Projections.real)
#p.addArrayValues('x_gpaw_projections_imag', r.Projections.imag)
with o(p, 'section_method') as method_gid:
p.addValue('single_configuration_to_calculation_method_ref',
method_gid)
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT')
p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree'))
if r.FixMagneticMoment:
p.addValue('x_gpaw_fixed_spin_Sz',
r.MagneticMoments.sum() / 2.)
if 'FermiWidth' in r:
p.addValue('smearing_kind', 'fermi')
p.addRealValue('smearing_width',
c(r.FermiWidth, 'hartree'))
with o(p, 'section_XC_functionals'):
p.addValue('XC_functional_name',
get_libxc_name(r.XCFunctional))
with o(p, 'section_eigenvalues'):
p.addValue('eigenvalues_kind', 'normal')
p.addArrayValues('eigenvalues_values',
......
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