diff --git a/yambopy/dbs/wfdb.py b/yambopy/dbs/wfdb.py index c424dc4d..d201a82e 100644 --- a/yambopy/dbs/wfdb.py +++ b/yambopy/dbs/wfdb.py @@ -458,7 +458,7 @@ def to_real_space(self, wfc_tmp, gvec_tmp, grid=[]): Ny_vals = np.where(gvec_tmp[:, 1] >= 0, gvec_tmp[:, 1], gvec_tmp[:, 1] + grid[1]) Nz_vals = np.where(gvec_tmp[:, 2] >= 0, gvec_tmp[:, 2], gvec_tmp[:, 2] + grid[2]) # - assert np.min(Nx_vals) >=0 and (np.min(Ny_vals) >=0 and np.min(Nz_vals)) >=0, "Wrong fft indices" + assert np.min(Nx_vals) >=0 and (np.min(Ny_vals) >=0 and np.min(Nz_vals) >=0), "Wrong fft indices" tmp_wfc[:,:,Nx_vals, Ny_vals,Nz_vals] = wfc_tmp return scipy.fft.ifftn(tmp_wfc,norm="forward",axes=(2,3,4))/np.sqrt(cel_vol)