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Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5

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mmerkel 2022-10-19 11:28:33 +02:00
parent 335dd89738
commit 8de30d67fe
2 changed files with 20 additions and 12 deletions
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29
python/triqs_dft_tools/converters/wannier90.py
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@ -62,7 +62,7 @@ class Wannier90Converter(ConverterTools):
def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input', def __init__(self, seedname, hdf_filename=None, dft_subgrp='dft_input',
symmcorr_subgrp='dft_symmcorr_input', misc_subgrp='dft_misc_input', symmcorr_subgrp='dft_symmcorr_input', misc_subgrp='dft_misc_input',
repacking=False, rot_mat_type='hloc_diag', bloch_basis=False, add_lambda=None, repacking=False, rot_mat_type='hloc_diag', bloch_basis=False, add_lambda=None,
w90zero=2e-6): w90zero=2e-6, reorder_orbital_and_spin_vasp5=False):
""" """
Initialise the class. Initialise the class.
@ -86,9 +86,15 @@ class Wannier90Converter(ConverterTools):
bloch_basis : boolean, optional bloch_basis : boolean, optional
Should the Hamiltonian be written in Bloch rather than Wannier basis? Should the Hamiltonian be written in Bloch rather than Wannier basis?
add_lambda : list of floats, optional add_lambda : list of floats, optional
add local spin-orbit term Add local spin-orbit term
w90zero : float, optional w90zero : float, optional
threshold on symmetry checks of Hamiltonian and rot_mat Threshold on symmetry checks of Hamiltonian and rot_mat
reorder_orbital_and_spin_vasp5 : bool, optional
Is false for output from VASP 6 and Quantum Espresso
Reorder orbitals and spins from the VASP 5 convention of first all
orbitals with up and then all orbitals with down to the "usual"
convention of every up orbital immediately being followed by its
corresponding down orbital
""" """
self._name = 'Wannier90Converter' self._name = 'Wannier90Converter'
assert isinstance(seedname, str), self._name + \ assert isinstance(seedname, str), self._name + \
@ -110,6 +116,7 @@ class Wannier90Converter(ConverterTools):
self.rot_mat_type = rot_mat_type self.rot_mat_type = rot_mat_type
self.bloch_basis = bloch_basis self.bloch_basis = bloch_basis
self.add_lambda = add_lambda self.add_lambda = add_lambda
self.reorder_orbital_and_spin_vasp5 = reorder_orbital_and_spin_vasp5
if self.add_lambda is not None and len(self.add_lambda) != 3: if self.add_lambda is not None and len(self.add_lambda) != 3:
raise ValueError('If specifying add_lambda, give three values.') raise ValueError('If specifying add_lambda, give three values.')
if self.rot_mat_type not in ('hloc_diag', 'wannier', 'none'): if self.rot_mat_type not in ('hloc_diag', 'wannier', 'none'):
@ -191,8 +198,8 @@ class Wannier90Converter(ConverterTools):
mpi.report('Overwriting required density with DFT result {:.5f}'.format(density_required)) mpi.report('Overwriting required density with DFT result {:.5f}'.format(density_required))
mpi.report('and using the DFT Fermi energy {:.5f} eV\n'.format(fermi_energy)) mpi.report('and using the DFT Fermi energy {:.5f} eV\n'.format(fermi_energy))
# Switches from wannier90 order to triqs order # Switches from Vasp 5 + wannier90 order to triqs order
if SO and not self.add_lambda: if SO and not self.add_lambda and self.reorder_orbital_and_spin_vasp5:
wannier_hr, u_total = reorder_orbital_and_spin(n_wannier, wannier_hr, u_total) wannier_hr, u_total = reorder_orbital_and_spin(n_wannier, wannier_hr, u_total)
# Finds R=0 index # Finds R=0 index
@ -933,10 +940,10 @@ def read_misc_input(w90_seed, n_spin_blocks, n_k):
def reorder_orbital_and_spin(nwfs, wannier_hr, u_total): def reorder_orbital_and_spin(nwfs, wannier_hr, u_total):
""" """
Changes order from wannier90 (first all up spin wannier orbitals, then all Changes order from VASP5 + wannier90 (first all up spin wannier orbitals,
down spin) to triqs order (every up orbital is followed directly by the then all down spin) to usual order (every up orbital is followed directly
corresponding down orbital). The order between orbital degrees of freedom by the corresponding down orbital). The order between orbital degrees of
is not changed. freedom is not changed.
Returns Returns
------- -------
@ -958,8 +965,8 @@ def reorder_orbital_and_spin(nwfs, wannier_hr, u_total):
def generate_local_so_matrix_t2g(add_lambda, n_corr_shells, nwfs): def generate_local_so_matrix_t2g(add_lambda, n_corr_shells, nwfs):
""" """
Adds local spin-orbit interaction term to the t2g subspace. Orbital order Adds local spin-orbit interaction term to the t2g subspace. Orbital order
is assumed to be the triqs order xz_up, xz_dn, yz_up, yz_dn, xy_up, xy_dn is assumed to be the wannier90/triqs order xz_up, xz_dn, yz_up, yz_dn,
as given after reordering the Wannier input. xy_up, xy_dn.
Parameters are defined as add_lambda = [lambda_x, lambda_y, lambda_z], Parameters are defined as add_lambda = [lambda_x, lambda_y, lambda_z],
representative of the orbital coupling terms perpendicular to [x, y, z], representative of the orbital coupling terms perpendicular to [x, y, z],
i.e., [d_yz, d_xz, d_xy], respectively. i.e., [d_yz, d_xz, d_xy], respectively.

3
test/python/w90_convert_SrVO3_soc.py
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@ -33,7 +33,8 @@ subfolder = 'w90_convert/'
# bloch_basis False # bloch_basis False
seedname = subfolder+'SrVO3_soc' seedname = subfolder+'SrVO3_soc'
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5', converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
rot_mat_type='wannier', bloch_basis=False) rot_mat_type='wannier', bloch_basis=False,
reorder_orbital_and_spin_vasp5=True)
converter.convert_dft_input() converter.convert_dft_input()
if mpi.is_master_node(): if mpi.is_master_node():