Program ExpOrb

This program computes single center expansions of orbitals assuming that degenerate sets of orbitals have already been transformed to the representation found in the b_(lm)s by RotOrb.

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iuorb, iuout
  2. iprnfg

Data records from data file

SortMem
optional, if present then this is used to define how muchc memory to use in the sorting procedure. If not present then use 32 MB.
  1. SortMem
ExpOrbSel,
optional, used to define which orbitals to expand, if not present then expand all orbitals.
  1. mofr, moto

Definition of the input variables

iugeom
input unit with geometry information.
iuang
input unit with angular grid information.
iugrd
input unit with radial grid information.
iuanrd
input unit with partial wave cutoff regions.
iuorb
input unit with basis function and orbital coefficients.
iuout
output unit with single center expanded orbitals.
iprnfg
integer, print flag, larger than zero yields more output to standard output.
SortMem
integer, amount of memory (in megabytes) to use in sort.
mofr
integer, first orbital (from) to expand.
moto
integer, last orbital (to) to expand.