From 789bbfd82fc4cee9f120d1b65d305f6b3fda5f6d Mon Sep 17 00:00:00 2001 From: Murali <44350281+muralidhar-nalabothula@users.noreply.github.com> Date: Mon, 27 Jul 2026 21:56:37 +0200 Subject: [PATCH] Update wfdb.py fix bug with the brackets --- yambopy/dbs/wfdb.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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)