def run(self):
'''
Execute the Wannier90_run
'''
assert type(self.num_wann_loc) != None
assert type(self.M_matrix_loc) == np.ndarray
assert type(self.A_matrix_loc) == np.ndarray
assert type(self.eigenvalues_loc) == np.ndarray
seed__name = "wannier90"
recip_lattice_loc = self.recip_lattice_loc.flatten()
kpt_latt_loc = self.kpt_latt_loc.flatten()
atoms_cart_loc = self.atoms_cart_loc.flatten()
real_lattice_loc = self.real_lattice_loc.flatten()
M_matrix_loc = self.M_matrix_loc.flatten()
A_matrix_loc = self.A_matrix_loc.flatten()
eigenvalues_loc = self.eigenvalues_loc.flatten()
U_matrix, U_matrix_opt, lwindow, wann_centres, wann_spreads, spread = \
libwannier90.run(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_bands_loc, self.num_wann_loc, self.nntot_loc, self.num_atoms_loc, \
self.atom_atomic_loc, atoms_cart_loc, self.gamma_only, \
M_matrix_loc, A_matrix_loc, eigenvalues_loc)
# Convert outputs to the correct data type
self.U_matrix = U_matrix
self.U_matrix_opt = U_matrix_opt
lwindow = np.int32(lwindow.real)
self.lwindow = (lwindow == 1)
self.wann_centres = wann_centres.real
self.wann_spreads = wann_spreads.real
self.spread = spread.real
def run(self):
'''
Execute the Wannier90_run
'''
assert type(self.num_wann_loc) != None
assert type(self.M_matrix_loc) == np.ndarray
assert type(self.A_matrix_loc) == np.ndarray
assert type(self.eigenvalues_loc) == np.ndarray
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()
M_matrix_loc = self.M_matrix_loc.flatten()
A_matrix_loc = self.A_matrix_loc.flatten()
eigenvalues_loc = self.eigenvalues_loc.flatten()
U_matrix, U_matrix_opt, lwindow, wann_centres, wann_spreads, spread = \
libwannier90.run(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_bands_loc, self.num_wann_loc, self.nntot_loc, self.num_atoms_loc, \
self.atom_atomic_loc, atoms_cart_loc, self.gamma_only, \
M_matrix_loc, A_matrix_loc, eigenvalues_loc)
# Convert outputs to the correct data typ
self.U_matrix = U_matrix
self.U_matrix_opt = U_matrix_opt
lwindow = np.int32(lwindow.real)
self.lwindow = (lwindow == 1)
self.wann_centres = wann_centres.real
self.wann_spreads = wann_spreads.real
self.spread = spread.real
for n in range(num_bands_loc):
for m in range(num_bands_loc):
x = float(lines[nkp * M3 + nn * M2 + n * M1 + m][0])
y = float(lines[nkp * M3 + nn * M2 + n * M1 + m][1])
M_matrix_loc[nkp, nn_index, n, m] = complex(x, y)
# Reading eigenvals_matrix
eigenvalues_loc = np.empty([num_kpts_loc, num_bands_loc], dtype=float)
file = open(name + ".eig")
for i in range(num_kpts_loc):
for j in range(num_bands_loc):
line = file.readline().split()
eigenvalues_loc[i, j] = float(line[2])
A_matrix_loc = A_matrix_loc.flatten()
M_matrix_loc = M_matrix_loc.flatten()
eigenvalues_loc = eigenvalues_loc.flatten()
U_matrix, U_matrix_opt, lwindow, wann_centres, wann_spreads, spread = \
libwannier90.run(seed__name, mp_grid_loc, num_kpts_loc, real_lattice_loc, \
recip_lattice_loc, kpt_latt_loc.flatten(order='F'), num_bands_tot, num_bands_loc, num_wann_loc, nntot_loc, num_atoms_loc, \
atom_atomic_loc, atoms_cart_loc, gamma_only_boolean, \
M_matrix_loc, A_matrix_loc, eigenvalues_loc)
# Convert outputs to the correct data type
lwindow = np.int32(lwindow.real)
lwindow = (lwindow == 1)
wann_centres = wann_centres.real
wann_spreads = wann_spreads.real
spread = spread.real
