#!/bin/sh

set -x

#######
###########  Hydrogenic wavefunction for copper
#######

# This script generates a sample hydrogenic wavefunction 
# that is required for the LCG-Welton screening calculation.
# 
# The idea here is that we are simulating a hydrogen-like
# wavefunction with all possible excited states. Although
# one would rarely need to perform calculations up to n=8,
# the file generated by this script should be usable for 
# calculations that are up to 8k.
#
# No harm would be done if this file was used for n<8
# calculations. It is crucial, however, that this file
# be generated with the correct isodata.

$GRASP/bin/jjgen << EOF


8
k


1

1
1,99
1
n
EOF

cp clist.out rcsl.inp

$GRASP/bin/jsplit << EOF
n
EOF

cp rcsl.out rcsl.inp

$GRASP/bin/mcp3  <<EOF
y
EOF

$GRASP/bin/erwf <<EOF
y
2
*
EOF

$GRASP/bin/rscf2 <<EOF
y
y
1,2,3,4,5,6,7,8
1,2,3,4,5,6
1,2,3,4,5,6
1,2,3,4
1,2,3,4
1,2
1,2
5
*s *d- *d *g- *g *i- *i
*
1000
EOF

$GRASP/bin/rsave hydrogenic_wavefn


