def calculate_invariant_with_parities(dimensionality: orm.Int,
scf_out_params: orm.Dict,
par_data: orm.ArrayData) -> orm.Dict:
"""Calculate the z2 invariant from the parities using the output of a BandsxCalculation."""
dim = dimensionality.value
parities = par_data.get_array('par')
n_el = int(scf_out_params.get_dict()['number_of_electrons'])
if dim == 2:
x = 1
for p in parities:
delta = 1
for i in range(0, n_el, 2):
delta *= p[i]
x *= delta
if x == 1:
res = {'nu': 0}
elif x == -1:
res = {'nu': 1}
else:
res = {'nu': -1}
# raise exceptions.OutputParsingError(
# 'Invalid result for z2 using parities')
elif dim == 3:
raise NotImplemented('dimensionality = 3 not implemented.')
else:
raise exceptions.InputValidationError(
'dimensionality must be either 2 or 3')
return orm.Dict(dict=res)
def kpt_crop(kpoints: orm.KpointsData, centers: orm.ArrayData,
radii: orm.ArrayData, anticrop: orm.Bool) -> orm.KpointsData:
kpt_cryst = kpoints.get_kpoints_mesh(print_list=True)
cell = kpoints.cell
recipr = recipr_base(cell)
centers = centers.get_array('centers')
centers = centers.dot(recipr)
radii = radii.get_array('radii')
kpt, wgt = _kpt_crop(kpt_cryst,
recipr,
centers=centers,
radii=radii,
anticrop=anticrop.value)
res = orm.KpointsData()
res.set_cell(cell)
res.set_kpoints(kpt, cartesian=True, weights=wgt)
return res
def get_force_constants(force_constants: orm.ArrayData) -> str:
"""Get the force constants in text format
:param force_constants: Array with the information needed for the force constants
:type force_constants: orm.ArrayData
:return: force constants in text
:rtype: str
"""
force_constants = force_constants.get_array('force_constants')
fc_shape = force_constants.shape
fc_txt = '%4d\n' % (fc_shape[0])
for i in range(fc_shape[0]):
for j in range(fc_shape[1]):
fc_txt += '%4d%4d\n' % (i + 1, j + 1)
for vec in force_constants[i][j]:
fc_txt += ('%22.15f' * 3 + '\n') % tuple(vec)
return fc_txt