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