GenGrid
This program reads in the geometry and wave function files and generates an appropriate radial grid.
iUGeom, iUOrb, iUGrd
RMax
HFacGauss, HFacWave
EMax
iUOrb = 0
then read:XMaxAlpha(1)
iUGeom
iUorb
iUorb > 0
) then the molecular
basis set is used to determine how tight the grid needs to be in the regions
near the nuclei.
iUGrid
RMax
HFacGauss
HFacWave
EMax
XMaxAlpha(1)
iUOrb = 0
).
In regions controlled by Gaussians, the step size is determined by
h = max(x/HFacGauss, sqrt(0.1/alphax)/HFacGauss)
where x
is the distance to the center containing the Gaussians
and alphax
is the maximum gaussian exponent at that center.
In regions controlled by the wave length, the step size is given by
h = pi/(HFacWave*KLocal)
where KLocal
is the local momentum in atomic units given by
KLocal = sqrt(2*ELocal)
We assume that beyond the last nucleus that ELocal
in atomic units is EMax
, and inside the last nucleus
ELocal = EMax+1
.