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[w90] fix bug for Gamma only mode

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This commit is contained in:
Alexander Hampel 2023-06-27 15:39:00 -04:00
parent eddf60ecc4
commit 1848b3fa25
1 changed files with 3 additions and 1 deletions
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python/triqs_dft_tools/converters/wannier90.py
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@ -559,7 +559,7 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
mpi.report('Reading {}: {}'.format(u_filename, u_data[0].strip())) mpi.report('Reading {}: {}'.format(u_filename, u_data[0].strip()))
# Reads k mesh from all lines with 3 floats # Reads k mesh from all lines with 3 floats
k_mesh = np.loadtxt((line for line in u_data if line.count('.') == 3)) k_mesh = np.loadtxt((line for line in u_data if line.count('.') == 3), ndmin=2)
assert k_mesh.shape == (n_k, 3) assert k_mesh.shape == (n_k, 3)
# Reads u matrices from all lines with 2 floats # Reads u matrices from all lines with 2 floats
u_mat_spin = np.loadtxt((line for line in u_data if line.count('.') == 2)) u_mat_spin = np.loadtxt((line for line in u_data if line.count('.') == 2))
@ -633,6 +633,8 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
#initiate U disentanglement matrices and fill from file 'seedname_u_dis.mat' #initiate U disentanglement matrices and fill from file 'seedname_u_dis.mat'
udis_mat_spin = np.zeros([n_k, num_ks_bands, n_wannier_spin], dtype=complex) udis_mat_spin = np.zeros([n_k, num_ks_bands, n_wannier_spin], dtype=complex)
for ik in range(n_k): for ik in range(n_k):
# this assumes that u_dis_mat first index is the first state in the dis window
# which is different from the eig file which starts with the first KS ev given to w90
udis_mat_spin[ik, inside_window[ik]] = udis_data[ik, :, :n_inside_per_k[ik]].T udis_mat_spin[ik, inside_window[ik]] = udis_data[ik, :, :n_inside_per_k[ik]].T
if not np.allclose(udis_data[ik, :, n_inside_per_k[ik]:], 0): if not np.allclose(udis_data[ik, :, n_inside_per_k[ik]:], 0):
raise ValueError('This error could come from rounding of the band window in the seedname.wout. ' raise ValueError('This error could come from rounding of the band window in the seedname.wout. '