diff --git a/python/triqs_dft_tools/sumk_dft_transport.py b/python/triqs_dft_tools/sumk_dft_transport.py index 970eb55a..b62ebc0d 100644 --- a/python/triqs_dft_tools/sumk_dft_transport.py +++ b/python/triqs_dft_tools/sumk_dft_transport.py @@ -257,7 +257,7 @@ def recompute_w90_input_on_different_mesh(sum_k, seedname, nk_optics, pathname=' try: import wannierberri as wb 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: mpi.MPI.COMM_WORLD.Abort(1) 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 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]) - 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.' @@ -335,7 +335,7 @@ def _commutator(A, B): (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] # 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) velocities_k = (Hw_alpha + 1j * c_Hw_Aw_alpha) / HARTREETOEV / BOHRTOANG