def get_inputs_scf_no_ldau(self):
"""
Get the inputs for the scf workchain without LDA+U
"""
input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_no_ldau'))
if 'fleur' not in input_scf:
input_scf.fleur = self.inputs.fleur
if 'options' not in input_scf:
input_scf.options = self.inputs.options
return input_scf
def get_inputs_scf(self):
"""
Get the input for the scf workchain after the fixed density matrix calculations
to relax the density matrix
"""
input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf_with_ldau'))
if 'fleur' not in input_scf:
input_scf.fleur = self.inputs.fleur
if 'options' not in input_scf:
input_scf.options = self.inputs.options
if 'settings' not in input_scf:
settings = {}
else:
settings = input_scf.settings.get_dict()
if 'remove_from_remotecopy_list' not in settings:
settings['remove_from_remotecopy_list'] = []
settings['remove_from_remotecopy_list'].append('mixing_history*')
if 'wf_parameters' not in input_scf:
scf_wf_dict = {}
else:
scf_wf_dict = input_scf.wf_parameters.get_dict()
if 'inpxml_changes' not in scf_wf_dict:
scf_wf_dict['inpxml_changes'] = []
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {
'change_dict': {
'l_linMix': False,
}
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
input_scf.settings = Dict(dict=settings)
return input_scf
