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[fix] WannierBerri velocity updates #277

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Merged
the-hampel merged 1 commit into from
Jul 3, 2025
Merged

[fix] WannierBerri velocity updates #277

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26 changes: 13 additions & 13 deletions python/triqs_dft_tools/sumk_dft_transport.py
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Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,10 @@

##########################################################################
import sys
try: # try wannierberri import - needs to be placed before importing numpy
import wannierberri as wb
except ImportError:
pass
import numpy
from warnings import warn
from triqs.gf import *
Expand Down Expand Up @@ -253,23 +257,18 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
inverse_mass = None

if mpi.is_master_node():
# try wannierberri import
try:
import wannierberri as wb
except ImportError:

if 'wannierberri' not in sys.modules:
print('ImportError: WannierBerri needs to be installed to run optics calculations with Wannier90')
try:
mpi.MPI.COMM_WORLD.Abort(1)
except:
sys.exit()
# initialize WannierBerri system
shift_gamma = numpy.array([0.0, 0.0, 0.0])
# wberri = wb.System_w90(pathname + seedname, berry=True, fft='numpy')
# WannierBerri uses python multiprocessing which might conflict with mpi.
# if there's a segfault, uncomment the following line
wberri = wb.System_w90(pathname + seedname, berry=True, fftlib='numpy', npar=16)
wberri = wb.System_w90(pathname + seedname, berry=True)
grid = wb.Grid(wberri, NKdiv=1, NKFFT=[nk_x, nk_y, nk_z])
dataK = wb.data_K.Data_K_R(wberri, dK=shift_gamma, grid=grid, fftlib='numpy')
dataK = wb.data_K.Data_K_R(wberri, dK=shift_gamma, grid=grid)

assert dataK.HH_K.shape == hopping[:, 0, :, :].shape, 'wberri / wannier Hamiltonian has different number of orbitals than SumK object. Disentanglement is not supported as of now.'

Expand Down Expand Up @@ -327,11 +326,12 @@ def _commutator(A, B):
# in the orbital basis
# vw_alpha = Hw_alpha + i [Hw, Aw_alpha]
elif oc_basis == 'w':
# first term, taken from
# github.com/wannier-berri/wannier-berri/blob/2d3982331c02775f5ee033c664849d5f2d41d0c1/wannierberri/data_K.py#L687
Hw_alpha = wb.data_K.Data_K_R._R_to_k_H(dataK, dataK.Ham_R, der=1, hermitian=True)
# first term
Hw_R = dataK.get_R_mat('Ham').copy()
Hw_alpha = dataK.rvec.R_to_k(Hw_R, hermitian=True, der=1)[dataK.select_K]
# second term
Aw_alpha = dataK.fft_R_to_k(dataK.get_R_mat('AA'), hermitian=True)
Aw_R = dataK.get_R_mat('AA').copy()
Aw_alpha = dataK.rvec.R_to_k(Aw_R, hermitian=True)[dataK.select_K]
c_Hw_Aw_alpha = _commutator(hopping[:, 0, :, :], Aw_alpha)
velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG

Expand Down