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[wien2k] rotate the symmetry matrices into the local solver frame (dft_tools#148) #18

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[wien2k] rotate the symmetry matrices into the local solver frame (dft_tools#148) #18

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33 changes: 30 additions & 3 deletions python/triqs_dftkit/wien2k/converter.py
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Original file line number Diff line number Diff line change
Expand Up @@ -279,7 +279,8 @@ def convert_dft_input(self):
# Symmetries are used, so now convert symmetry information for
# *correlated* orbitals:
self.convert_symmetry_input(orbits=self.corr_shells, symm_file=self.symmcorr_file,
symm_subgrp=self.symmcorr_subgrp, SO=self.SO, SP=self.SP)
symm_subgrp=self.symmcorr_subgrp, SO=self.SO, SP=self.SP,
rot_mat=rot_mat)
self.convert_misc_input()

def convert_parproj_input(self):
Expand Down Expand Up @@ -385,7 +386,8 @@ def convert_parproj_input(self):
# Symmetries are used, so now convert symmetry information for *all*
# orbitals:
self.convert_symmetry_input(orbits=self.shells, symm_file=self.symmpar_file,
symm_subgrp=self.symmpar_subgrp, SO=self.SO, SP=self.SP)
symm_subgrp=self.symmpar_subgrp, SO=self.SO, SP=self.SP,
rot_mat=rot_mat_all)

def convert_bands_input(self):
"""
Expand Down Expand Up @@ -720,7 +722,7 @@ def convert_transport_input(self):
for it in things_to_save:
ar[self.transp_subgrp][it] = locals()[it]

def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP, rot_mat=None):
"""
Reads and stores symmetrisation data from symm_file, which can be is case.sympar or case.symqmc.

Expand All @@ -738,6 +740,10 @@ def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
Is spin-orbit coupling considered?
SP : integer
Is the system spin-polarised?
rot_mat : list of ndarray, optional
The local-frame rotation per orbit (rot_mat / rot_mat_all). When
given, the symmetry matrices are rotated into that local solver
frame; see the note below.

"""

Expand Down Expand Up @@ -799,6 +805,27 @@ def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
R.close()
# Reading done!

# dft_tools #148: the symmetry matrices read above relate the equivalent
# atoms in the global frame, but Symmetry.symmetrize applies them to the
# impurity quantity, which lives in the rot_mat-equalized local solver
# frame. Rotate them into that frame so the symmetrisation is correct for
# non-centrosymmetric cells. It is a no-op for centrosymmetric ones,
# where rot_mat is trivial. For a time-inversion operation the quantity is
# conjugated, so the source-side rotation is conjugated to match.
if rot_mat is not None:
for i_symm in range(n_symm):
orb_map = []
for iorb in range(n_orbits):
target = perm[i_symm][orbits[iorb]['atom'] - 1]
orb_map.append(next(j for j in range(n_orbits)
if orbits[j]['atom'] == target
and orbits[j]['sort'] == orbits[iorb]['sort']))
for iorb in range(n_orbits):
jorb = orb_map[iorb]
src = rot_mat[iorb].conjugate() if time_inv[i_symm] else rot_mat[iorb]
mat[i_symm][iorb] = numpy.dot(numpy.dot(
rot_mat[jorb].conjugate().transpose(), mat[i_symm][iorb]), src)

# Save it to the HDF:
with HDFArchive(self.hdf_file, 'a') as ar:
if not (symm_subgrp in ar):
Expand Down