def get_inputs_scf(self):
"""
Initialize inputs for scf workflow:
wf_param, options, calculation parameters, codes, structure
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
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'] = []
# change beta parameter
for key, val in six.iteritems(self.ctx.wf_dict.get('beta')):
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', {
'attributedict': {
'nocoParams': [('beta', val)]
},
'atom_label': key
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
if 'calc_parameters' in input_scf:
calc_parameters = input_scf.calc_parameters.get_dict()
else:
calc_parameters = {}
input_scf.calc_parameters = calc_parameters
return input_scf
def get_inputs_scf(self):
"""
Initializes inputs for further iterations.
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
if 'structure' in input_scf:
del input_scf.structure
del input_scf.inpgen
del input_scf.calc_parameters
if 'wf_parameters' not in input_scf:
scf_wf_dict = {}
else:
scf_wf_dict = input_scf.wf_parameters.get_dict()
if 'inpxml_changes' in scf_wf_dict:
old_changes = scf_wf_dict['inpxml_changes']
new_changes = []
for change in old_changes:
if 'shift_value' not in change[0]:
new_changes.append(change)
scf_wf_dict['inpxml_changes'] = new_changes
scf_wf_dict['mode'] = 'force'
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
scf_wc = self.ctx.scf_res
last_calc = load_node(
scf_wc.outputs.output_scf_wc_para.get_dict()['last_calc_uuid'])
input_scf.remote_data = last_calc.outputs.remote_folder
if self.ctx.new_fleurinp:
input_scf.fleurinp = self.ctx.new_fleurinp
return input_scf
def get_inputs_scf(self):
"""
Initialize inputs for the scf cycle
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
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'] = []
# set up q vector for the reference calculation
list_ref_qss = self.ctx.wf_dict['ref_qss']
if [x for x in list_ref_qss if x != 0]:
changes_dict = {
'qss': self.ctx.wf_dict['ref_qss'],
'l_noco': True,
'ctail': False,
'l_ss': True
}
else:
changes_dict = {
'qss': ' 0.0 0.0 0.0 ',
'l_noco': False,
'ctail': True,
'l_ss': False
}
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {
'change_dict': changes_dict
}))
# change beta parameter
for key, val in six.iteritems(self.ctx.wf_dict.get('beta')):
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', {
'attributedict': {
'nocoParams': [('beta', val)]
},
'atom_label': key
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
if 'structure' in input_scf: # add info about spin spiral propagation
if 'calc_parameters' in input_scf:
calc_parameters = input_scf.calc_parameters.get_dict()
else:
calc_parameters = {}
sum_vec = np.array([np.pi / 4.0, np.e / 3.0, np.euler_gamma])
calc_parameters['qss'] = {
'x': sum_vec[0],
'y': sum_vec[1],
'z': sum_vec[2]
}
input_scf.calc_parameters = Dict(dict=calc_parameters)
return input_scf
def get_inputs_first_scf(self):
"""
Initialize inputs for the first iteration.
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
input_scf.metadata.label = 'SCF_forces'
input_scf.metadata.description = 'The SCF workchain converging forces, part of the Relax'
if self.ctx.wf_dict['break_symmetry']:
calc_para = None
if 'calc_parameters' in input_scf:
calc_para = input_scf.calc_parameters
# currently we always break the full symmetry
break_dict = Dict(dict={'atoms': ['all']}) # for provenance
broken_sys = break_symmetry_wf(input_scf.structure,
wf_para=break_dict,
parameterdata=calc_para)
input_scf.structure = broken_sys['new_structure']
input_scf.calc_parameters = broken_sys['new_parameters']
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['mode'] = 'force'
if self.ctx.wf_dict['film_distance_relaxation']:
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att', {
'attributedict': {
'force': [('relaxXYZ', 'FFT')]
},
'species': 'all'
}))
for specie_off in self.ctx.wf_dict['atoms_off']:
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', {
'attributedict': {
'force': [('relaxXYZ', 'FFF')]
},
'atom_label': specie_off
}))
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', {
'attributedict': {
'force': [('relaxXYZ', 'FFF')]
},
'atom_label': '49'
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
return input_scf
def get_inputs_scf(self):
"""
Initialize inputs for the scf cycle
"""
input_scf = AttributeDict(self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
input_scf.metadata.label = 'reference_scf_SSDisp'
input_scf.metadata.description = ('The SCF workchain converging reference charge'
' density for Spin Spiral Dispersion')
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'] = []
# set up q vector for the reference calculation
string_ref_qss = ' '.join(map(str, self.ctx.wf_dict['ref_qss']))
if [x for x in self.ctx.wf_dict['ref_qss'] if x != 0]:
changes_dict = {'qss': string_ref_qss, 'l_noco': True, 'ctail': False, 'l_ss': True}
else:
changes_dict = {'qss': ' 0.0 0.0 0.0 ', 'l_noco': False, 'ctail': True, 'l_ss': False}
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {'change_dict': changes_dict}))
# change beta parameter
for key, val in six.iteritems(self.ctx.wf_dict.get('beta')):
scf_wf_dict['inpxml_changes'].append(('set_atomgr_att_label', {
'attributedict': {
'nocoParams': [('beta', val)]
},
'atom_label': key
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
if 'structure' in input_scf: # add info about spin spiral propagation
if 'calc_parameters' in input_scf:
calc_parameters = input_scf.calc_parameters.get_dict()
else:
calc_parameters = {}
calc_parameters['qss'] = {
'x': self.ctx.wf_dict['prop_dir'][0],
'y': self.ctx.wf_dict['prop_dir'][1],
'z': self.ctx.wf_dict['prop_dir'][2]
}
input_scf.calc_parameters = Dict(dict=calc_parameters)
return input_scf
def get_inputs_scf(self):
"""
Initialize inputs for scf workflow:
wf_param, options, calculation parameters, codes, structure
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
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'] = []
soc = self.ctx.wf_dict.get('sqa_ref')
if not self.ctx.wf_dict.get('use_soc_ref'):
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {
'change_dict': {
'l_soc': False
}
}))
else: # set soc parameters explicitly
changes_dict = {'theta': soc[0], 'phi': soc[1], 'l_soc': True}
scf_wf_dict['inpxml_changes'].append(('set_inpchanges', {
'change_dict': changes_dict
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
if 'structure' in input_scf:
if 'calc_parameters' in input_scf:
calc_parameters = input_scf.calc_parameters.get_dict()
else:
calc_parameters = {}
calc_parameters['soc'] = {'theta': soc[0], 'phi': soc[1]}
input_scf.calc_parameters = Dict(dict=calc_parameters)
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
def get_inputs_scf(self):
"""
Initialize inputs for scf workflow
"""
input_scf = AttributeDict(
self.exposed_inputs(FleurScfWorkChain, namespace='scf'))
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'] = []
# switch off SOC on an atom specie
for atom_label in self.ctx.wf_dict['soc_off']:
scf_wf_dict['inpxml_changes'].append(('set_species_label', {
'at_label': atom_label,
'attributedict': {
'special': {
'socscale': 0.0
}
},
'create': True
}))
input_scf.wf_parameters = Dict(dict=scf_wf_dict)
if 'calc_parameters' in input_scf:
calc_parameters = input_scf.calc_parameters.get_dict()
else:
calc_parameters = {}
input_scf.calc_parameters = calc_parameters
return input_scf
