Bug when plotting electronic density for spin polarized linear scaling calculation
The up and down components of the electronic density are offset in space when writing .cube files following a spin polarized linear scaling calculation.
Example inputs:
3 angstroemd0
free
O -1.052115415E+00 -2.543974574E+00 -5.026438597E-01
H -1.387668650E+00 -1.637252368E+00 -4.116789741E-01
H -8.949933745E-01 -2.845590594E+00 4.071465435E-01
import: linear_moderate
dft:
hgrids: 0.4
ixc: LDA
output_denspot: 21
nspin: 2
mpol: 0
lin_general:
nit: 1
lin_basis_params:
O:
nbasis: 4
rloc: 6.0
H:
nbasis: 1
rloc: 6.0