Put DFT grids on ghost atoms
Ghost atoms were previously lacking DFT grids.
The grid generation routines used NATOM_CNT = NATOMS
to determine which centers to place grids on.
NATOMS
was equal to the total NUCDEP - NFLOAT
, which then excluded ghost atoms (since they have CHARGE(N) == 0
).
As a fix, we check the total number of centers NUCDEP
for if they need a grid (if ABS(IZATOM(N)) == Z
).
Edited by Peter Reinholdt