def setup(self):
'''
Execute the Wannier90_setup
'''
seed__name = "wannier90"
real_lattice_loc = self.real_lattice_loc.flatten()
recip_lattice_loc = self.recip_lattice_loc.flatten()
kpt_latt_loc = self.kpt_latt_loc.flatten()
atoms_cart_loc = self.atoms_cart_loc.flatten()
bands_wann_nntot, nn_list, proj_site, proj_l, proj_m, proj_radial, \
proj_z, proj_x, proj_zona, exclude_bands, proj_s, proj_s_qaxis = \
libwannier90.setup(seed__name, self.mp_grid_loc, self.num_kpts_loc, real_lattice_loc, \
recip_lattice_loc, kpt_latt_loc, self.num_bands_tot, self.num_atoms_loc, \
self.atom_atomic_loc, atoms_cart_loc, self.gamma_only, self.spinors)
# Convert outputs to the correct data type
self.num_bands_loc, self.num_wann_loc, self.nntot_loc = np.int32(
bands_wann_nntot)
self.nn_list = np.int32(nn_list)
self.proj_site = proj_site
self.proj_l = np.int32(proj_l)
self.proj_m = np.int32(proj_m)
self.proj_radial = np.int32(proj_radial)
self.proj_z = proj_z
self.proj_x = proj_x
self.proj_zona = proj_zona
self.exclude_bands = np.int32(exclude_bands)
self.band_included_list = [
i for i in range(self.num_bands_tot)
if (i + 1) not in self.exclude_bands
]
self.proj_s = np.int32(proj_s)
self.proj_s_qaxis = proj_s_qaxis
def setup(self):
'''
Execute the Wannier90_setup
'''
seed__name = "wannier90"
real_lattice_loc = self.real_lattice_loc.T.flatten()
recip_lattice_loc = self.recip_lattice_loc.T.flatten()
kpt_latt_loc = self.kpt_latt_loc.flatten()
atoms_cart_loc = self.atoms_cart_loc.flatten()
bands_wann_nntot, nn_list, proj_site, proj_l, proj_m, proj_radial, \
proj_z, proj_x, proj_zona, exclude_bands, proj_s, proj_s_qaxis = \
libwannier90.setup(seed__name, self.mp_grid_loc, self.num_kpts_loc, real_lattice_loc, \
recip_lattice_loc, kpt_latt_loc, self.num_bands_tot, self.num_atoms_loc, \
self.atom_atomic_loc, atoms_cart_loc, self.gamma_only, self.spinors)
# Convert outputs to the correct data type
self.num_bands_loc, self.num_wann_loc, self.nntot_loc = np.int32(bands_wann_nntot)
self.nn_list = np.int32(nn_list)
self.proj_site = proj_site
self.proj_l = np.int32(proj_l)
self.proj_m = np.int32(proj_m)
self.proj_radial = np.int32(proj_radial)
self.proj_z = proj_z
self.proj_x = proj_x
self.proj_zona = proj_zona
self.exclude_bands = np.int32(exclude_bands)
self.band_included_list = [i for i in range(self.num_bands_tot) if (i + 1) not in self.exclude_bands]
self.proj_s = np.int32(proj_s)
self.proj_s_qaxis = proj_s_qaxis
if gamma_only_loc == True:
spinors_boolean = 1
else:
spinors_boolean = 0
#RUN WANNIER90
seed__name = "wannier90"
real_lattice_loc = real_lattice_loc.flatten()
recip_lattice_loc = recip_lattice_loc.flatten()
kpt_latt_loc = kpt_latt_loc.flatten()
atoms_cart_loc = atoms_cart_loc.flatten()
bands_wann_nntot, nn_list, proj_site, proj_l, proj_m, proj_radial, proj_z, proj_x, proj_zona, exclude_bands, proj_s, proj_s_qaxis = \
libwannier90.setup(seed__name, mp_grid_loc, num_kpts_loc, real_lattice_loc, \
recip_lattice_loc, kpt_latt_loc, num_bands_tot, num_atoms_loc, \
atom_atomic_loc, atoms_cart_loc, gamma_only_boolean, spinors_boolean)
# Convert outputs to the correct data type
num_bands_loc, num_wann_loc, nntot_loc = np.int32(bands_wann_nntot)
nn_list = np.int32(nn_list)
proj_l = np.int32(proj_l)
proj_m = np.int32(proj_m)
proj_radial = np.int32(proj_radial)
exclude_bands = np.int32(exclude_bands)
proj_s = np.int32(proj_s)
# Reading A_matrix
A_matrix_loc = np.empty([num_kpts_loc, num_wann_loc, num_bands_loc],
dtype=complex)
file = open(name + ".amn")
