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Fixed a bug in the calculation of the total energy

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In the calculation of the Hamiltonian correction to the total energy
the arrays were not always aligned if the number of bands varied inside
the energy window.
This commit is contained in:
Oleg E. Peil 2016-05-10 11:48:28 +02:00
parent 6d1891a99a
commit e5bb2d1b80
1 changed files with 3 additions and 2 deletions
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python/sumk_dft.py
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@ -1233,8 +1233,9 @@ class SumkDFT:
dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density()
if dm_type == 'vasp':
# In 'vasp'-mode subtract the DFT density matrix
diag_inds = numpy.diag_indices(self.n_orbitals[ik, ntoi[bname]])
deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik]
nb = self.n_orbitals[ik, ntoi[bname]]
diag_inds = numpy.diag_indices(nb)
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]