Commit dc2cee67 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
Browse files

basis set type and eigenvalues_kpoints

parent 9c2d9ee0
......@@ -232,8 +232,9 @@ def parse(fname, fd):
with open_section('section_run'):
pew.addValue('program_name', 'Octopus')
print(file=fd)
pew.addValue('program_basis_set_type', 'real-space grids')
print(file=fd)
print('Read Octopus keywords from input file %s' % inp_path,
file=fd)
kwargs = read_input_file(inp_path)
......@@ -354,6 +355,10 @@ def parse(fname, fd):
if kwargs.get('theorylevel', 'dft') == 'dft':
pew.addValue('eigenvalues_kind', 'normal')
kpts = calc.get_ibz_k_points()
assert len(kpts) == nkpts
pew.addValue('number_of_eigenvalues_kpoints', nkpts)
eig = np.zeros((nspins, nkpts, nbands))
occ = np.zeros((nspins, nkpts, nbands))
......@@ -362,9 +367,11 @@ def parse(fname, fd):
eig[s, k, :] = calc.get_eigenvalues(kpt=k, spin=s)
occ[s, k, :] = calc.get_occupation_numbers(kpt=k,
spin=s)
pew.addArrayValues('eigenvalues_kpoints', kpts)
pew.addArrayValues('eigenvalues_values',
convert_unit(eig, 'eV'))
pew.addArrayValues('eigenvalues_occupation', occ)
pew.finishedParsingSession('ParseSuccess', None)
if __name__ == '__main__':
......
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