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