From 05f9ba5e8ae2f6b4af2ac938e5a9ca918d9f278a Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Sat, 31 Dec 2016 14:46:51 +0100 Subject: [PATCH] Fixed a bug in density correction calculation (GK) --- python/sumk_dft.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 343ce33a..33fe3265 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -1238,7 +1238,7 @@ class SumkDFT: deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik][:nb] dens[bname] -= self.bz_weights[ik] * dens_mat_dft[bname][ik].sum().real isp = ntoi[bname] - b1, b2 = self.band_window[isp][ik, :2] + b1, b2 = band_window[isp][ik, :2] nb = b2 - b1 + 1 assert nb == self.n_orbitals[ik, ntoi[bname]], "Number of bands is inconsistent at ik = %s"%(ik) band_en_correction += numpy.dot(deltaN[bname][ik], self.hopping[ik, isp, :nb, :nb]).trace().real * self.bz_weights[ik]