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Changes in WB and adjustment of error message

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phibeck 2024-07-17 10:30:09 -04:00 committed by Alexander Hampel
parent d1f118af09
commit 0aab50a923
1 changed files with 3 additions and 3 deletions
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python/triqs_dft_tools/sumk_dft_transport.py
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@ -257,7 +257,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
try: try:
import wannierberri as wb import wannierberri as wb
except ImportError: except ImportError:
print('ImportError: WannierBerri needs to be installed to run test "Py_w90_optics_Sr2RuO4"') print('ImportError: WannierBerri needs to be installed to run optics calculations with Wannier90')
try: try:
mpi.MPI.COMM_WORLD.Abort(1) mpi.MPI.COMM_WORLD.Abort(1)
except: except:
@ -269,7 +269,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
# if there's a segfault, uncomment the following line # 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, fft='numpy', npar=16)
grid = wb.Grid(wberri, NKdiv=1, NKFFT=[nk_x, nk_y, nk_z]) grid = wb.Grid(wberri, NKdiv=1, NKFFT=[nk_x, nk_y, nk_z])
dataK = wb.data_K.Data_K(wberri, dK=shift_gamma, grid=grid, fftlib='numpy') dataK = wb.data_K.Data_K_R(wberri, dK=shift_gamma, grid=grid, fftlib='numpy')
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.' 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.'
@ -335,7 +335,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname='
(shape_cR[0], shape_cR[1], dataK.system.nRvec) + (1, ) * len(Hw_alpha_R.shape[3:]) + (3, )) (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] Hw_alpha = dataK.fft_R_to_k(Hw_alpha_R, hermitean=False)[dataK.select_K]
# second term # second term
Aw_alpha = dataK.fft_R_to_k(dataK.AA_R, hermitean=True) Aw_alpha = dataK.fft_R_to_k(dataK.get_R_mat('AA'), hermitean=True)
c_Hw_Aw_alpha = _commutator(hopping[:, 0, :, :], Aw_alpha) c_Hw_Aw_alpha = _commutator(hopping[:, 0, :, :], Aw_alpha)
velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG