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Update wfdb.py #107

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muralidhar-nalabothula wants to merge 1 commit into
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Update wfdb.py #107

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2 changes: 1 addition & 1 deletion yambopy/dbs/wfdb.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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)

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