def test_fleurinp_modifier_set_nmmpmat(create_fleurinp):
"""Tests if set_nmmpmat works on fleurinp modifier works, with right interface"""
fleurinp_tmp = create_fleurinp(inpxmlfilefolder2)
fm = FleurinpModifier(fleurinp_tmp)
fm.set_nmmpmat('Ga-1', orbital=2, spin=1, occStates=[1, 2, 3, 4, 5])
fm.set_nmmpmat('As-2', orbital=1, spin=1, denmat=[[1, -2, 3], [4, -5, 6], [7, -8, 9]])
# Does not validate
# Found invalid diagonal element for species Ga-1, spin 1 and l=2
with pytest.raises(ValueError):
fm.show(validate=True, display=False)
new_fleurinp = fm.freeze()
assert 'n_mmp_mat' in new_fleurinp.files
def get_inputs_fixed_configurations(self, index, config):
"""
Sets up the input for the fixed density matrix calculation.
"""
remote_data = None
if self.ctx.scf_no_ldau_needed:
try:
fleurinp = self.ctx.scf_no_ldau.outputs.fleurinp
remote_data = load_node(
self.ctx.scf_no_ldau.outputs.output_scf_wc_para['last_calc_uuid']).outputs.remote_folder
except NotExistent:
error = 'Fleurinp generated in the SCF calculation is not found.'
self.control_end_wc(error)
return {}, self.exit_codes.ERROR_SCF_NOLDAU_FAILED
else:
remote_data = self.inputs.remote
if 'fleurinp' not in self.inputs:
fleurinp = get_fleurinp_from_remote_data(remote_data, store=True)
self.report(f'INFO: generated FleurinpData from {fleurinp.files}')
else:
fleurinp = self.inputs.fleurinp
inputs = self.inputs
label = f'Fixed_{index}'
description = f'LDA+U with fixed nmmpmat for config {index}'
if 'settings' not in inputs:
settings = {}
else:
settings = inputs.settings.get_dict()
if 'remove_from_remotecopy_list' not in settings:
settings['remove_from_remotecopy_list'] = []
settings['remove_from_remotecopy_list'].append('mixing_history*')
self.report(f'INFO: create fleurinp for config {index}')
fm = FleurinpModifier(fleurinp)
fm.set_inpchanges({'itmax': self.ctx.wf_dict['iterations_fixed'], 'l_linMix': True, 'mixParam': 0.0})
for atom_species, ldau_dict in self.ctx.wf_dict['ldau_dict'].items():
fm.set_species(species_name=atom_species, attributedict={'ldaU': ldau_dict})
for config_index, config_species in config.items():
orbital = config_index.split('-')[-1]
atom_species = '-'.join(config_index.split('-')[:-1])
for spin, config_spin in enumerate(config_species):
if self.ctx.wf_dict['use_orbital_occupation']:
fm.set_nmmpmat(species_name=atom_species,
orbital=int(orbital),
spin=spin + 1,
orbital_occupations=config_spin)
else:
fm.set_nmmpmat(species_name=atom_species,
orbital=int(orbital),
spin=spin + 1,
state_occupations=config_spin)
try:
fm.show(display=False, validate=True)
except etree.DocumentInvalid:
error = ('ERROR: input, inp.xml changes did not validate')
self.control_end_wc(error)
return self.exit_codes.ERROR_INVALID_INPUT_FILE
except ValueError as exc:
error = ('ERROR: input, inp.xml changes could not be applied.' f'The following error was raised {exc}')
self.control_end_wc(error)
return self.exit_codes.ERROR_CHANGING_FLEURINPUT_FAILED
fleurinp_fixed = fm.freeze()
input_fixed = get_inputs_fleur(inputs.fleur,
remote_data,
fleurinp_fixed,
self.ctx.options,
label,
description,
settings=settings)
return input_fixed, None