Commit cf3d6a83 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

small update

parent a3c657e0
...@@ -56,7 +56,8 @@ def parse(filename): ...@@ -56,7 +56,8 @@ def parse(filename):
p.addValue('basis_set_cell_dependent_name', p.addValue('basis_set_cell_dependent_name',
'GR_%.1f' % (c(h, 'bohr') * 1.0E15)) # in fm 'GR_%.1f' % (c(h, 'bohr') * 1.0E15)) # in fm
elif r.Mode == 'lcao': elif r.Mode == 'lcao':
pass with o(p, 'section_basis_set_atom_centered'):
p.addValue('basis_set_atom_centered_short_name', r.BasisSet)
with o(p, 'section_system'): with o(p, 'section_system'):
p.addArrayValues('simulation_cell', c(r.UnitCell, 'bohr')) p.addArrayValues('simulation_cell', c(r.UnitCell, 'bohr'))
symbols = np.array([chemical_symbols[z] for z in r.AtomicNumbers]) symbols = np.array([chemical_symbols[z] for z in r.AtomicNumbers])
...@@ -68,16 +69,21 @@ def parse(filename): ...@@ -68,16 +69,21 @@ def parse(filename):
p.addRealValue('energy_total', c(r.Epot, 'hartree')) p.addRealValue('energy_total', c(r.Epot, 'hartree'))
p.addRealValue('energy_XC', c(r.Exc, 'hartree')) p.addRealValue('energy_XC', c(r.Exc, 'hartree'))
p.addRealValue('electronic_kinetic_energy', c(r.Ekin, 'hartree')) p.addRealValue('electronic_kinetic_energy', c(r.Ekin, 'hartree'))
p.addRealValue('energy_correction_entropy', c(r.S, 'hartree'))
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'))
with o(p, 'section_method'): with o(p, 'section_method'):
p.addValue('electronic_structure_method', 'DFT')
p.addValue('XC_functional', r.XCFunctional) p.addValue('XC_functional', r.XCFunctional)
p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree'))
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',
c(r.FermiWidth, 'hartree')) c(r.FermiWidth, 'hartree'))
with o(p, 'section_eigenvalues'): with o(p, 'section_eigenvalues'):
p.addValue('eigenvalues_kind', 'normal')
p.addArrayValues('eigenvalues_values', p.addArrayValues('eigenvalues_values',
c(r.Eigenvalues, 'hartree')) c(r.Eigenvalues, 'hartree'))
p.addArrayValues('eigenvalues_occupation', r.OccupationNumbers) p.addArrayValues('eigenvalues_occupation', r.OccupationNumbers)
......
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