Commit d365c947 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

try to represent basis set correctly

parent 786e03d8
......@@ -231,7 +231,7 @@ def parse(fname, fd):
with open_section('section_run'):
pew.addValue('program_name', 'Octopus')
pew.addValue('program_basis_set_type', 'real-space grid')
pew.addValue('program_basis_set_type', 'Real-space grid')
print(file=fd)
print('Read Octopus keywords from input file %s' % inp_path,
......@@ -254,7 +254,8 @@ def parse(fname, fd):
calc = Octopus(dirname, check_keywords=False)
atoms = calc.get_atoms()
#with open_section('section_basis_set_cell_dependent'):
with open_section('section_basis_set_cell_dependent') as basis_set_cell_dependent_gid:
pew.addValue('basis_set_cell_dependend_kind', 'realspace_grids')
# XXX FIXME spacing can very rarely be 3 numbers!
# uuh there is no meaningful way to set grid spacing
# pass
......@@ -299,6 +300,11 @@ def parse(fname, fd):
parse_infofile(metaInfoEnv, pew, fname)
with open_section('section_method') as method_gid:
for basis_set_kind in ['density', 'wavefunction']:
with open_section('section_method_basis_set'):
pew.addValue('method_basis_set_kind', basis_set_kind)
pew.addValue('mapping_section_method_basis_set_cell_associated',
basis_set_cell_dependent_gid)
smearing_width = float(kwargs.get('smearing', 0.0))
pew.addValue('smearing_width',
convert_unit(smearing_width, ENERGY_UNIT))
......
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