diff --git a/python/triqs_dft_tools/converters/wannier90.py b/python/triqs_dft_tools/converters/wannier90.py index 14b8fcc5..a48403e8 100644 --- a/python/triqs_dft_tools/converters/wannier90.py +++ b/python/triqs_dft_tools/converters/wannier90.py @@ -166,8 +166,15 @@ class Wannier90Converter(ConverterTools): # Second, let's read the file containing the Hamiltonian in WF basis # produced by Wannier90 (wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy, n_wannier, n_bands, - k_mesh_from_umat) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells, self.w90_seed, - self.add_lambda, self.bloch_basis) + k_mesh_from_umat, wan_centres) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells, + self.w90_seed, self.add_lambda, + self.bloch_basis) + + # Read high-symmetry k-path from _band.kpt + w90_kpath_results = None + if mpi.is_master_node(): + w90_kpath_results = read_wannier90_symm_kpath(self.w90_seed) + symm_kpath_info = mpi.bcast(w90_kpath_results) # Builds kmesh or uses kmesh from _u.mat if self.bloch_basis: @@ -315,8 +322,10 @@ class Wannier90Converter(ConverterTools): 'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat', 'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping', 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts', 'dft_code'] + if wan_centres is not None: + things_to_save.append('wan_centres') if self.bloch_basis: - np.append(things_to_save, 'kpt_basis') + things_to_save.append('kpt_basis') for it in things_to_save: archive[self.dft_subgrp][it] = locals()[it] @@ -324,6 +333,12 @@ class Wannier90Converter(ConverterTools): if self.misc_subgrp not in archive: archive.create_group(self.misc_subgrp) archive[self.misc_subgrp]['dft_fermi_energy'] = fermi_energy + if symm_kpath_info is not None: + archive[self.misc_subgrp].create_group('symm_kpath') + kpath_grp = archive[self.misc_subgrp]['symm_kpath'] + kpath_grp['kpts'] = symm_kpath_info[0] + kpath_grp['labels'] = symm_kpath_info[1] + kpath_grp['label_idx'] = symm_kpath_info[2] if self.bloch_basis: archive[self.misc_subgrp]['dft_fermi_weights'] = f_weights archive[self.misc_subgrp]['band_window'] = band_window+1 # Change to 1-based index @@ -620,7 +635,7 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin): assert ks_eigenvals_spin.shape[1] == num_ks_bands, '.eig and u_dis.mat data inconsistent' if disentangle: - # In case the disentanglement window is not set by the user, change manually both limits to + # In case the disentanglement window is not set by the user, change manually both limits to # larger window to avoid possible counting error in next line dis_tol = 1e-5 shift_dis_down = np.any(np.isclose(np.min(ks_eigenvals_spin, axis=1), dis_window_min, atol=dis_tol, rtol=0.) == True) @@ -665,6 +680,59 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin): return u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh +def read_wannier90_centres(wannier_seed): + centres_filename = wannier_seed + '_centres.xyz' + if not os.path.isfile(centres_filename): + mpi.report(f'Wannier centres file, {centres_filename}, does not exist. Please set: ' + 'write_xyz = true, translate_home_cell = false if you want to use the centres.') + return None + else: + mpi.report(f'Wannier centres read from file: {centres_filename}') + + centres = [] + with open(centres_filename, 'r') as c_file: + c_data = c_file.readlines() + mpi.report('Reading {}: {}'.format(centres_filename, c_data[1].strip())) + for l in c_data: + if l[0] == 'X': + x = np.asarray(l.split()) + R = x[1:].astype(float) + centres.append(R) + centres = np.asarray(centres) + + return centres + + +def read_wannier90_symm_kpath(wannier_seed): + kpath_filename = wannier_seed + '_band.kpt' + label_filename = wannier_seed + '_band.labelinfo.dat' + if not os.path.isfile(kpath_filename) or not os.path.isfile(label_filename): + return None + + labels = '' + label_idx = [] + with open(label_filename, 'r') as label_file: + label_data = label_file.readlines() + for line in label_data: + l, idx = line.split()[:2] + labels += l + label_idx.append(int(idx)) + label_idx = np.asarray(label_idx) + + kpts_interpolate = [] + with open(kpath_filename, 'r') as path_file: + linelist = path_file.readlines() + mpi.report('Reading {}: high-symmetry path \'{}\' for ' + 'band structure'.format(kpath_filename, labels)) + for line in linelist[1:]: + x = np.asarray(line.split()[:-1]) + x = x.astype(float) + kpts_interpolate.append(x) + kpts_interpolate = np.asarray(kpts_interpolate) + + return kpts_interpolate, labels, label_idx + + def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda, bloch_basis): """ Reads in all the wannier90 data using the functions read_wannier90_hr_data @@ -690,9 +758,12 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda Number of bands k_mesh_from_umat : np.ndarray[n_k, 3] of float The k points as used in wannier for consistency. None if not bloch_basis + centres: np.ndarray[n_spin_blocks, 3, 3] of float or None + Centres of wannier functions """ spin_w90name = ['_up', '_down'] wannier_hr = [] + centres = [] if bloch_basis: u_mat = [] udis_mat = [] @@ -721,6 +792,11 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda # U matrices, U(dis) matrices, band energies, k_mesh of U matrices u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh_from_umat = mpi.bcast(w90_results) + w90_centres_results = None + if mpi.is_master_node(): + w90_centres_results = read_wannier90_centres(file_seed) + centres_spin = mpi.bcast(w90_centres_results) + mpi.report('\n... done: {} R vectors, {} WFs found'.format(n_r_spin, n_wannier_spin)) if add_lambda: @@ -763,6 +839,7 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda assert np.all(r_degeneracy_spin == r_degeneracy), 'R vec. degeneracy different between spin components' wannier_hr.append(wannier_hr_spin) + centres.append(centres_spin) if bloch_basis: u_mat.append(u_mat_spin) udis_mat.append(udis_mat_spin) @@ -777,9 +854,10 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda ks_eigenvals = None k_mesh_from_umat = None wannier_hr = np.array(wannier_hr) + centres = np.array(centres) if centres[0] is not None else None return (wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy, - n_wannier, n_bands, k_mesh_from_umat) + n_wannier, n_bands, k_mesh_from_umat, centres) def build_kmesh(kmesh_size, kmesh_mode=0): diff --git a/test/python/w90_convert/SrVO3_col_band.kpt b/test/python/w90_convert/SrVO3_col_band.kpt new file mode 100644 index 00000000..6f5f292e --- /dev/null +++ b/test/python/w90_convert/SrVO3_col_band.kpt @@ -0,0 +1,343 @@ + 342 + 0.000000 0.000000 0.000000 1.0 + 0.005000 0.000000 0.000000 1.0 + 0.010000 0.000000 0.000000 1.0 + 0.015000 0.000000 0.000000 1.0 + 0.020000 0.000000 0.000000 1.0 + 0.025000 0.000000 0.000000 1.0 + 0.030000 0.000000 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