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Fixed a bug in density correction calculation (GK)

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This commit is contained in:
Oleg E. Peil 2016-12-31 14:46:51 +01:00
parent ac46611e51
commit 05f9ba5e8a
1 changed files with 1 additions and 1 deletions
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python/sumk_dft.py
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@ -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]