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cleaning up of optics part using wannierberri #257

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Aug 15, 2024
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cleaning up of optics part using wannierberri #257

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14 changes: 5 additions & 9 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 @@ -267,7 +267,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
# 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, fft='numpy', npar=16)
wberri = wb.System_w90(pathname + seedname, berry=True, fftlib='numpy', npar=16)
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')

Expand Down Expand Up @@ -327,15 +327,11 @@ def _commutator(A, B):
# in the orbital basis
# vw_alpha = Hw_alpha + i [Hw, Aw_alpha]
elif oc_basis == 'w':
# first term
Hw_alpha_R = dataK.Ham_R.copy()
# following three lines copied from wannierberri/data_K.py
shape_cR = numpy.shape(dataK.cRvec_wcc)
Hw_alpha_R = 1j * Hw_alpha_R.reshape((Hw_alpha_R.shape) + (1, )) * dataK.cRvec_wcc.reshape(
(shape_cR[0], shape_cR[1], dataK.system.nRvec) + (1, ) * len(Hw_alpha_R.shape[3:]) + (3, ))
Hw_alpha = dataK.fft_R_to_k(Hw_alpha_R, hermitean=False)[dataK.select_K]
# 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)
# second term
Aw_alpha = dataK.fft_R_to_k(dataK.get_R_mat('AA'), hermitean=True)
Aw_alpha = dataK.fft_R_to_k(dataK.get_R_mat('AA'), hermitian=True)
c_Hw_Aw_alpha = _commutator(hopping[:, 0, :, :], Aw_alpha)
velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG

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