Commit 2b48358d authored by Mikkel Strange's avatar Mikkel Strange
Browse files

added

parent e215d5d0
......@@ -14,7 +14,7 @@ from libxc_names import get_libxc_name
@contextmanager
def open_section(p, name):
gid = p.openSection(name)
yield
yield gid
p.closeSection(name, gid)
......@@ -63,7 +63,7 @@ def parse(filename):
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'):
with o(p, 'section_system') as system_gid:
p.addArrayValues('simulation_cell', c(r.UnitCell, 'bohr'))
symbols = np.array([chemical_symbols[z] for z in r.AtomicNumbers])
p.addArrayValues('atom_labels', symbols)
......@@ -75,6 +75,8 @@ def parse(filename):
with o(p, 'section_frame_sequence'):
pass
with o(p, 'section_single_configuration_calculation'):
p.addValue('single_configuration_calculation_to_system_ref',
system_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'))
......@@ -88,7 +90,9 @@ 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'):
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,
......
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