def parse_state_card(corestateNode, iteration_node, parser_info=None):
"""
Parses the ONE core state card
:params corestateNode: an etree element (node), of a fleur output corestate card
:params iteration_node: an etree element, iteration node
:params jspin: integer 1 or 2
:returns: a pythondict of type:
.. code-block:: python
{'eigenvalue_sum' : eigenvalueSum,
'corestates': states,
'spin' : spin,
'kin_energy' : kinEnergy,
'atomtype' : atomtype}
"""
##### all xpath of density convergence card (maintain) ########
coreStates_xpath = 'coreStates'
state_xpath = 'state'
units_name = 'units'
value_name = 'value'
distance_name = 'distance'
n_name = 'n'
j_name = 'j'
l_name = 'l'
energy_name = 'energy'
weight_name = 'weight'
spin_name = 'spin'
kinEnergy_name = 'kinEnergy'
eigenvalueSum_name = 'eigValSum'
lostElectrons_name = 'lostElectrons'
atomtype_name = 'atomType'
#######
if parser_info is None:
parser_info = {'parser_warnings': []}
atomtype = get_xml_attribute(corestateNode, atomtype_name, parser_info)
kinEnergy = get_xml_attribute(corestateNode, kinEnergy_name, parser_info)
vE2, suc = convert_to_float(kinEnergy, parser_info)
eigenvalueSum = get_xml_attribute(corestateNode, eigenvalueSum_name,
parser_info)
vE2, suc = convert_to_float(eigenvalueSum, parser_info)
spin = get_xml_attribute(corestateNode, spin_name, parser_info)
#print('spin {}'.format(spin))
#states = corestateNode.xpath(
#for state in states:
# get all corestate tags, (atomtypes * spin)
#corestateNodes = eval_xpath(iteration_node, coreStates_xpath, parser_info)
# for every corestate tag parse the attributes
# some only the first interation, then get all state tags of the corestate tag (atom depended)
# parse each core state #Attention to spin
states = []
corestates = eval_xpath2(corestateNode, state_xpath) #, parser_info)
for corestate in corestates: # be careful that corestates is a list
state_dict = {}
n_state = get_xml_attribute(corestate, n_name, parser_info)
l_state = get_xml_attribute(corestate, l_name, parser_info)
j_state = get_xml_attribute(corestate, j_name, parser_info)
energy, suc = convert_to_float(
get_xml_attribute(corestate, energy_name, parser_info),
parser_info)
weight, suc = convert_to_float(
get_xml_attribute(corestate, weight_name, parser_info),
parser_info)
state_dict = {
'n': n_state,
'l': l_state,
'j': j_state,
'energy': energy,
'weight': weight
}
states.append(state_dict)
core_states = {
'eigenvalue_sum': eigenvalueSum,
'corestates': states,
'spin': spin,
'kin_energy': kinEnergy,
'atomtype': atomtype
}
return core_states
def get_res(self):
"""
Check how the last Fleur calculation went
Parse some results.
"""
self.report('INFO: get results FLEUR')
xpath_energy = '/fleurOutput/scfLoop/iteration/totalEnergy/@value'
xpath_iter = '/fleurOutput/scfLoop/iteration'
xpath_force = 'totalForcesOnRepresentativeAtoms/forceTotal'
# be aware of magnetism
xpath_distance = '/fleurOutput/scfLoop/iteration/densityConvergence/chargeDensity/@distance'
overallchargedensity_xpath = ('/fleurOutput/scfLoop/iteration/densityConvergence/'
'overallChargeDensity/@distance')
mode = self.ctx.wf_dict.get('mode')
if self.ctx.parse_last:
last_base_wc = self.ctx.last_base_wc
fleur_calcjob = load_node(find_last_submitted_calcjob(last_base_wc))
walltime = last_base_wc.outputs.output_parameters.dict.walltime
if isinstance(walltime, int):
self.ctx.total_wall_time = self.ctx.total_wall_time + walltime
with fleur_calcjob.outputs.retrieved.open(fleur_calcjob.process_class._OUTXML_FILE_NAME,
'r') as outxmlfile_opened:
tree = etree.parse(outxmlfile_opened)
root = tree.getroot()
energies = eval_xpath2(root, xpath_energy)
for energy in energies:
self.ctx.total_energy.append(float(energy))
overall_distances = eval_xpath2(root, overallchargedensity_xpath)
if not overall_distances:
distances = eval_xpath2(root, xpath_distance)
for distance in distances:
self.ctx.distance.append(float(distance))
else:
for distance in overall_distances:
self.ctx.distance.append(float(distance))
if mode == 'force':
iter_all = eval_xpath2(root, xpath_iter)
for iteration in iter_all:
forces = eval_xpath2(iteration, xpath_force)
forces_in_iter = []
for force in forces:
force_x = float(get_xml_attribute(force, 'F_x'))
force_y = float(get_xml_attribute(force, 'F_y'))
force_z = float(get_xml_attribute(force, 'F_z'))
forces_in_iter.append(force_x)
forces_in_iter.append(force_y)
forces_in_iter.append(force_z)
self.ctx.all_forces.append(forces_in_iter)
else:
errormsg = 'ERROR: scf wc was not successful, check log for details'
self.control_end_wc(errormsg)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
if not self.ctx.distance:
# if fleur relaxes an already converged crystal it stops directly
if mode == 'force':
self.report('INFO: System already force converged, could not extract distance.')
self.ctx.last_charge_density = None
else:
errormsg = 'ERROR: did not manage to extract charge density from the calculation'
self.control_end_wc(errormsg)
return self.exit_codes.ERROR_FLEUR_CALCULATION_FAILED
else:
self.ctx.last_charge_density = self.ctx.distance[-1]
def validate_nmmpmat(fleurinp_tree, nmmp_lines):
"""
Checks that the given nmmp_lines is valid with the given fleurinp_tree
Checks that the number of blocks is as expected from the inp.xml and each
block does not contain non-zero elements outside their size given by the
orbital quantum number in the inp.xml. Additionally the occupations, i.e.
diagonal elements are checked that they are in between 0 and the maximum
possible occupation
:param fleurinp_tree_copy: an xmltree that represents inp.xml
:param nmmp_lines_copy: list of lines in the n_mmp_mat file
:raises ValueError: if any of the above checks are violated.
"""
#First check the number of ldau procedures
ldau_xpath = '/fleurInput/atomSpecies/species/ldaU'
magnetism_xpath = '/fleurInput/calculationSetup/magnetism'
#Get number of spins (TODO for develop version also read l_mtnocoPot)
mag_elem = eval_xpath(fleurinp_tree, magnetism_xpath)
nspins = convert_to_int(get_xml_attribute(mag_elem, 'jspins'), suc_return=False)
all_ldau = eval_xpath2(fleurinp_tree, ldau_xpath)
numRows = nspins * 14 * len(all_ldau)
tol = 0.01
if nspins > 1:
maxOcc = 1.0
else:
maxOcc = 2.0
#Check that numRows matches the number of lines in nmmp_lines
if nmmp_lines is not None:
#Remove blank lines
while '' in nmmp_lines:
nmmp_lines.remove('')
if numRows != len(nmmp_lines):
raise ValueError('The number of lines in n_mmp_mat does not match the number expected from '+\
'the inp.xml file.')
else:
return
#Now check for each block if the numbers make sense
#(no numbers outside the valid area and no nonsensical occupations)
for ldau_index, ldau in enumerate(all_ldau):
orbital = convert_to_int(get_xml_attribute(ldau, 'l'), suc_return=False)
species_name = get_xml_attribute(ldau.getparent(), 'name')
for spin in range(nspins):
startRow = (spin * len(all_ldau) + ldau_index) * 14
for index in range(startRow, startRow + 14):
currentLine = index - startRow
currentRow = currentLine // 2
line = nmmp_lines[index].split(' ')
while '' in line:
line.remove('')
nmmp = np.array([float(x) for x in line])
outside_val = False
if abs(currentRow - 3) > orbital:
if any(np.abs(nmmp) > 1e-12):
outside_val = True
if currentLine % 2 == 0:
#m=-3 to m=0 real part
if any(np.abs(nmmp[:(3 - orbital) * 2]) > 1e-12):
outside_val = True
else:
#m=0 imag part to m=3
if any(np.abs(nmmp[orbital * 2 + 1:]) > 1e-12):
outside_val = True
if outside_val:
raise ValueError(f'Found value outside of valid range in for species {species_name}, spin {spin+1}'
f' and l={orbital}')
invalid_diag = False
if spin < 2:
if currentRow - 3 <= 0 and currentLine % 2 == 0:
if nmmp[currentRow * 2] < -tol or nmmp[currentRow * 2] > maxOcc + tol:
invalid_diag = True
else:
if nmmp[(currentRow - 3) * 2 - 1] < -tol or nmmp[(currentRow - 3) * 2 - 1] > maxOcc + tol:
invalid_diag = True
if invalid_diag:
raise ValueError(f'Found invalid diagonal element for species {species_name}, spin {spin+1}'
f' and l={orbital}')
def set_nmmpmat(fleurinp_tree_copy, nmmp_lines_copy, species_name, orbital, spin,\
occStates=None, denmat=None, phi=None, theta=None):
"""Routine sets the block in the n_mmp_mat file specified by species_name, orbital and spin
to the desired density matrix
:param fleurinp_tree_copy: an xmltree that represents inp.xml
:param nmmp_lines_copy: list of lines in the n_mmp_mat file
:param species_name: string, name of the species you want to change
:param orbital: integer, orbital quantum number of the LDA+U procedure to be modified
:param spin: integer, specifies which spin block should be modified
:param occStates: list, sets the diagonal elements of the density matrix and everything
else to zero
:param denmat: matrix, specify the density matrix explicitely
:param phi: float, optional angle (radian), by which to rotate the density matrix before writing it
:param theta: float, optional angle (radian), by which to rotate the density matrix before writing it
:raises ValueError: If something in the input is wrong
:raises KeyError: If no LDA+U procedure is found on a species
"""
#All lda+U procedures have to be considered since we need to keep the order
ldau_xpath = '/fleurInput/atomSpecies/species/ldaU'
magnetism_xpath = '/fleurInput/calculationSetup/magnetism'
if species_name == 'all':
species_xpath = '/fleurInput/atomSpecies/species'
elif species_name[:4] == 'all-': #format all-<string>
species_xpath = '/fleurInput/atomSpecies/species[contains(@name,"{}")]'.format(species_name[4:])
else:
species_xpath = '/fleurInput/atomSpecies/species[@name = "{}"]'.format(species_name)
all_species = eval_xpath2(fleurinp_tree_copy, species_xpath)
#Get number of spins (TODO for develop version also read l_mtnocoPot)
mag_elem = eval_xpath(fleurinp_tree_copy, magnetism_xpath)
nspins = convert_to_int(get_xml_attribute(mag_elem, 'jspins'), suc_return=False)
if spin > nspins:
raise ValueError(f'Invalid input: spin {spin} requested, but input has only {nspins} spins')
all_ldau = eval_xpath2(fleurinp_tree_copy, ldau_xpath)
numRows = nspins * 14 * len(all_ldau)
#Check that numRows matches the number of lines in nmmp_lines_copy
#If not either there was an n_mmp_mat file present in Fleurinp before and a lda+u calculation
#was added or removed or the n_mmp_mat file was initialized and after the fact lda+u procedures were added
#or removed. In both cases the resolution of this modification is very involved so we throw an error
if nmmp_lines_copy is not None:
#Remove blank lines
while '' in nmmp_lines_copy:
nmmp_lines_copy.remove('')
if numRows != len(nmmp_lines_copy):
raise ValueError('The number of lines in n_mmp_mat does not match the number expected from '+\
'the inp.xml file. Either remove the existing file before making modifications '+\
'and only use set_nmmpmat after all modifications to the inp.xml')
if phi is not None or theta is not None:
if phi is None:
phi = 0.0
if theta is None:
theta = 0.0
d_wigner = get_wigner_matrix(orbital, phi, theta)
for species in all_species:
current_name = get_xml_attribute(species, 'name')
#Determine the place at which the given U procedure occurs
ldau_index = None
for index, ldau in enumerate(all_ldau):
ldau_species = get_xml_attribute(ldau.getparent(), 'name')
ldau_orbital = convert_to_int(get_xml_attribute(ldau, 'l'), suc_return=False)
if current_name == ldau_species and ldau_orbital == orbital:
ldau_index = index
if ldau_index is None:
raise KeyError(f'No LDA+U procedure found on species {current_name} with l={orbital}')
if occStates is not None:
#diagonal density matrix
denmatpad = np.zeros((7, 7), dtype=complex)
#Fill out the outer states with zero
occStatespad = np.zeros(7, dtype=complex)
occStatespad[3 - orbital:4 + orbital] = occStates[:]
for i, occ in enumerate(occStatespad):
denmatpad[i, i] = occ
elif denmat is not None:
#density matrix is completely specified
denmatpad = np.zeros((7, 7), dtype=complex)
denmatpad[3 - orbital:4 + orbital, 3 - orbital:4 + orbital] = denmat
else:
raise ValueError('Invalid definition of density matrix. Provide either occStates or denmat')
if phi is not None and theta is not None:
#Rotate the density matrix
denmatpad = d_wigner.T.conj().dot(denmatpad.dot(d_wigner))
#check if fleurinp has a specified n_mmp_mat file if not initialize it with 0
if nmmp_lines_copy is None:
nmmp_lines_copy = []
for index in range(numRows):
nmmp_lines_copy.append(''.join(map(str, [f'{0.0:20.13f}' for x in range(7)])))
#Select the right block from n_mmp_mat and overwrite it with denmatpad
startRow = ((spin - 1) * len(all_ldau) + ldau_index) * 14
for index in range(startRow, startRow + 14):
currentLine = index - startRow
currentRow = currentLine // 2
if currentLine % 2 == 0:
#Line ends with a real part
nmmp_lines_copy[index] = ''.join(map(str, [f'{x.real:20.13f}{x.imag:20.13f}'\
for x in denmatpad[currentRow, :3]])) +\
f'{denmatpad[currentRow, 3].real:20.13f}'
else:
#Line begins with a imaginary part
nmmp_lines_copy[index] = f'{denmatpad[currentRow, 3].imag:20.13f}' +\
''.join(map(str, [f'{x.real:20.13f}{x.imag:20.13f}'\
for x in denmatpad[currentRow, 4:]]))
return nmmp_lines_copy
def create_corehole_fleurinp(fleurinp, species, stateocc, pos=[], coreconfig='same', valenceconfig='same'):
"""
Removes an electron from the core and adds it to the valence band of the kind
given econfig as in inp.xml [Kr] (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2)
if position(pos) is given the electronConfig for the specifed position will be set.
(or todo? econfig, either [Kr] 5s2 4d10 4f13 | 5p6 5d4 6s2 or
[Kr] 2(5s1/2) 4(4d3/2) 6(4d5/2) 6(4f5/2) 8(4f7/2) |2(5p1/2) 4(5p3/2) 2(6s1/2) 2(5d3/2) 2(5d5/2))
occ tags already there will be untouched, unless the state is the same as given
:param fleurinp:, an unstored! changes are done on this fleurinp fleurinpdata object # TODO alternatively stored?
:param species:, string with species name
:param stateocc: dict state tuples (spinup, spindown), exp: {'(5d3/2)' : (2.5, 0.0), '(4f7/2)' : (3.5 , 4.0)}
:param pos: list of tuples of 3, pos=[(0.0, 0.0, 0.0), ...]
:param coreconfig: string, e.g: [Kr] (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2), default='same' (same as current in inp.xml)
:param valenceconfig, string, e.g.: (5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2)
:return: the changes fleurinpData object
"""
'''
<electronConfig>
<coreConfig>[Kr] (5s1/2) (4d3/2) (4d5/2) (4f5/2) (4f7/2)</coreConfig>
<valenceConfig>(5p1/2) (5p3/2) (6s1/2) (5d3/2) (5d5/2)</valenceConfig>
<stateOccupation state="(5d3/2)" spinUp="2.00000000" spinDown=".00000000"/>
<stateOccupation state="(5d5/2)" spinUp="2.00000000" spinDown=".00000000"/>
</electronConfig>
'''
from aiida_fleur.tools.xml_util import eval_xpath2, get_xml_attribute
#from aiida_fleur.data.fleurinpmodifier import FleurinpModifier
# or from fleurinp?
FleurinpData = DataFactory('fleur.fleurinp')
########### all xpath maintain ########### ? needed?
electronConfig_xpath = '/fleurInput/atomSpecies/species/electronConfig'
species_xpath = '/fleurInput/atomSpecies/species'
#####################
# test input, if something wrong return/ throw error
# get electronConfig tag from fleurinp
# create new tag from old tag and method input
# return new fleurinp data
# Best use fleurinp functions
# Do it with xml or rather
new_core = False
new_valence = False
# test input.
if not isinstance(fleurinp, FleurinpData):
print 'No fleurinp Data given to "create_valence_corehole"'
return None # TODO throw error?
if coreconfig != 'same':
new_core = True
if valenceconfig != 'same':
new_valence = True
#print stateocc
species_tags = fleurinp.get_tag(species_xpath)
#print species_tags
for speci in species_tags:
if get_xml_attribute(speci, 'name') == species:
# change
econfig = eval_xpath2(speci, 'electronConfig')[0]
coreconfig = eval_xpath2(econfig, 'coreConfig')
valenceconfig = eval_xpath2(econfig, 'valenceConfig')
occupations = eval_xpath2(econfig, 'stateOccupation')
for key, val in stateocc.iteritems():
#print key
added = False
for occ in occupations:
name = get_xml_attribute(occ, 'state')
#print name
if name == key:
added = True
# override and break (can occur only once)
occ.set('spinUp', str(val[0]))
occ.set('spinDown', str(val[0]))
break
if not added:
pass
#st_inpchanges(change_dict)
#alternative
change_dict = {'coreConfig' : '', 'valenceConfig': ''}
change_dict2 = {'state' : '', 'spinUp' : '', 'spinDown' : ''}
change_dict3 = {'valenceElectrons' : ''}
return fleurinp