mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 11:13:46 +01:00
read wannier centres and symmetry kpath from w90 (#253)
This PR/ commit adds two new features to the w90 converter stored to the h5 archive: 1. Centres of Wannier functions: This can be obtained using the `read_wannier90_centres()` function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly in `dft_tool`. 2. High-symmetry k-path for band structure: This can be obtained using the `read_wannier90_symm_kpath()` function. changes: * read wannier centres and symmetry kpath from w90 * [fix] w90convert test after fix for kpt_basis stor --------- Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
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@ -166,8 +166,15 @@ class Wannier90Converter(ConverterTools):
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# Second, let's read the file containing the Hamiltonian in WF basis
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# produced by Wannier90
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(wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy, n_wannier, n_bands,
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k_mesh_from_umat) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells, self.w90_seed,
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self.add_lambda, self.bloch_basis)
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k_mesh_from_umat, wan_centres) = read_all_wannier90_data(n_spin_blocks, dim_corr_shells,
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self.w90_seed, self.add_lambda,
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self.bloch_basis)
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# Read high-symmetry k-path from _band.kpt
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w90_kpath_results = None
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if mpi.is_master_node():
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w90_kpath_results = read_wannier90_symm_kpath(self.w90_seed)
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symm_kpath_info = mpi.bcast(w90_kpath_results)
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# Builds kmesh or uses kmesh from _u.mat
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if self.bloch_basis:
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@ -315,8 +322,10 @@ class Wannier90Converter(ConverterTools):
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'symm_op', 'n_shells', 'shells', 'n_corr_shells', 'corr_shells', 'use_rotations', 'rot_mat',
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'rot_mat_time_inv', 'n_reps', 'dim_reps', 'T', 'n_orbitals', 'proj_mat', 'bz_weights', 'hopping',
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'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr', 'kpt_weights', 'kpts', 'dft_code']
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if wan_centres is not None:
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things_to_save.append('wan_centres')
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if self.bloch_basis:
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np.append(things_to_save, 'kpt_basis')
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things_to_save.append('kpt_basis')
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for it in things_to_save:
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archive[self.dft_subgrp][it] = locals()[it]
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@ -324,6 +333,12 @@ class Wannier90Converter(ConverterTools):
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if self.misc_subgrp not in archive:
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archive.create_group(self.misc_subgrp)
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archive[self.misc_subgrp]['dft_fermi_energy'] = fermi_energy
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if symm_kpath_info is not None:
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archive[self.misc_subgrp].create_group('symm_kpath')
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kpath_grp = archive[self.misc_subgrp]['symm_kpath']
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kpath_grp['kpts'] = symm_kpath_info[0]
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kpath_grp['labels'] = symm_kpath_info[1]
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kpath_grp['label_idx'] = symm_kpath_info[2]
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if self.bloch_basis:
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archive[self.misc_subgrp]['dft_fermi_weights'] = f_weights
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archive[self.misc_subgrp]['band_window'] = band_window+1 # Change to 1-based index
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@ -665,6 +680,59 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
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return u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh
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def read_wannier90_centres(wannier_seed):
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centres_filename = wannier_seed + '_centres.xyz'
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if not os.path.isfile(centres_filename):
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mpi.report(f'Wannier centres file, {centres_filename}, does not exist. Please set: '
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'write_xyz = true, translate_home_cell = false if you want to use the centres.')
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return None
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else:
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mpi.report(f'Wannier centres read from file: {centres_filename}')
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centres = []
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with open(centres_filename, 'r') as c_file:
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c_data = c_file.readlines()
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mpi.report('Reading {}: {}'.format(centres_filename, c_data[1].strip()))
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for l in c_data:
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if l[0] == 'X':
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x = np.asarray(l.split())
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R = x[1:].astype(float)
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centres.append(R)
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centres = np.asarray(centres)
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return centres
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def read_wannier90_symm_kpath(wannier_seed):
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kpath_filename = wannier_seed + '_band.kpt'
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label_filename = wannier_seed + '_band.labelinfo.dat'
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if not os.path.isfile(kpath_filename) or not os.path.isfile(label_filename):
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return None
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labels = ''
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label_idx = []
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with open(label_filename, 'r') as label_file:
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label_data = label_file.readlines()
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for line in label_data:
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l, idx = line.split()[:2]
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labels += l
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label_idx.append(int(idx))
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label_idx = np.asarray(label_idx)
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kpts_interpolate = []
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with open(kpath_filename, 'r') as path_file:
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linelist = path_file.readlines()
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mpi.report('Reading {}: high-symmetry path \'{}\' for '
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'band structure'.format(kpath_filename, labels))
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for line in linelist[1:]:
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x = np.asarray(line.split()[:-1])
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x = x.astype(float)
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kpts_interpolate.append(x)
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kpts_interpolate = np.asarray(kpts_interpolate)
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return kpts_interpolate, labels, label_idx
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def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda, bloch_basis):
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"""
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Reads in all the wannier90 data using the functions read_wannier90_hr_data
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@ -690,9 +758,12 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
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Number of bands
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k_mesh_from_umat : np.ndarray[n_k, 3] of float
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The k points as used in wannier for consistency. None if not bloch_basis
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centres: np.ndarray[n_spin_blocks, 3, 3] of float or None
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Centres of wannier functions
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"""
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spin_w90name = ['_up', '_down']
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wannier_hr = []
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centres = []
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if bloch_basis:
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u_mat = []
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udis_mat = []
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@ -721,6 +792,11 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
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# U matrices, U(dis) matrices, band energies, k_mesh of U matrices
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u_mat_spin, udis_mat_spin, ks_eigenvals_spin, k_mesh_from_umat = mpi.bcast(w90_results)
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w90_centres_results = None
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if mpi.is_master_node():
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w90_centres_results = read_wannier90_centres(file_seed)
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centres_spin = mpi.bcast(w90_centres_results)
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mpi.report('\n... done: {} R vectors, {} WFs found'.format(n_r_spin, n_wannier_spin))
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if add_lambda:
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@ -763,6 +839,7 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
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assert np.all(r_degeneracy_spin == r_degeneracy), 'R vec. degeneracy different between spin components'
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wannier_hr.append(wannier_hr_spin)
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centres.append(centres_spin)
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if bloch_basis:
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u_mat.append(u_mat_spin)
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udis_mat.append(udis_mat_spin)
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@ -777,9 +854,10 @@ def read_all_wannier90_data(n_spin_blocks, dim_corr_shells, w90_seed, add_lambda
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ks_eigenvals = None
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k_mesh_from_umat = None
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wannier_hr = np.array(wannier_hr)
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centres = np.array(centres) if centres[0] is not None else None
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return (wannier_hr, u_total, ks_eigenvals, r_vector, r_degeneracy,
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n_wannier, n_bands, k_mesh_from_umat)
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n_wannier, n_bands, k_mesh_from_umat, centres)
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def build_kmesh(kmesh_size, kmesh_mode=0):
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test/python/w90_convert/SrVO3_col_band.kpt
Normal file
343
test/python/w90_convert/SrVO3_col_band.kpt
Normal file
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4
test/python/w90_convert/SrVO3_col_band.labelinfo.dat
Normal file
4
test/python/w90_convert/SrVO3_col_band.labelinfo.dat
Normal file
@ -0,0 +1,4 @@
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G 1 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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X 101 0.8140161212 0.5000000000 0.0000000000 0.0000000000
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G 342 2.7792248809 0.0000000000 0.0000000000 0.0000000000
|
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Loading…
Reference in New Issue
Block a user