Commit 2135e586 authored by Mikkel Strange's avatar Mikkel Strange
Browse files

added a few meta infos missing

parent 811ab401
......@@ -42,7 +42,9 @@ def parse(filename):
with o(p, 'section_run'):
p.addValue('program_name', 'GPAW')
p.addValue('program_version', '1.0.0')
if r.Mode == 'pw':
p.addValue('program_basis_set_type', 'plane waves')
with o(p, 'section_basis_set_cell_dependent'):
p.addValue('basis_set_cell_dependent_name',
'PW_%.1f_Ry' % (r.PlaneWaveCutoff * 2.0)) # in Ry
......@@ -57,6 +59,7 @@ def parse(filename):
p.addValue('basis_set_cell_dependent_name',
'GR_%.1f' % (c(h, 'bohr') * 1.0E15)) # in fm
elif r.Mode == 'lcao':
p.addValue('program_basis_set_type', 'numeric AOs')
with o(p, 'section_basis_set_atom_centered'):
p.addValue('basis_set_atom_centered_short_name', r.BasisSet)
with o(p, 'section_system'):
......@@ -66,6 +69,10 @@ def parse(filename):
p.addArrayValues('atom_positions', c(r.CartesianPositions, 'bohr'))
p.addArrayValues('configuration_periodic_dimensions',
np.array(r.BoundaryConditions, bool))
with o(p, 'section_sampling_method'):
p.addValue('ensemble_type', 'NVE')
with o(p, 'section_frame_sequence'):
pass
with o(p, 'section_single_configuration_calculation'):
p.addRealValue('energy_total', c(r.Epot, 'hartree'))
p.addRealValue('energy_XC', c(r.Exc, 'hartree'))
......@@ -83,7 +90,6 @@ def parse(filename):
with o(p, 'section_method'):
#p.addValue('relativity_method', 'pseudo_scalar_relativistic')
p.addValue('electronic_structure_method', 'DFT')
p.addValue('XC_functional', get_libxc_name(r.XCFunctional))
p.addValue('scf_threshold_energy_change', c(r.EnergyError,
'hartree'))
if r.FixMagneticMoment:
......@@ -93,6 +99,10 @@ def parse(filename):
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',
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment