#!/bin/ksh

. /home/belp/INSTALL/adf2018.107/adfbashrc.sh

#export PYCD=/home/belp/pycubescd

export SUBDIR=$PWD

export SCM_TMPDIR=/tmp
#export P4_GLOBMEMSIZE=8388608
#export MPI_REMSH=rsh

WRK=/tmp
cd $WRK

$ADFBIN/adf   <<eor   > XeAuF.out
ATOMS
Xe       0.000  0.000  -2.573
Au       0.000  0.000   0.000
F        0.000  0.000   1.921
END

BASIS     
type TZ2P
core Small
createoutput None
END

XC
GGA BLYP 
END

RELATIVISTIC Scalar ZORA
NumericalQuality Good
NOPRINT LOGFILE
eor
mv TAPE21 XeAuF.t21
cp        XeAuF.t21   $SUBDIR 


echo 'Densf maps Density XeAuF in cube format'

$ADFBIN/densf << eor   
INPUTFILE XeAuF.t21
CUBINPUT
Density SCF
CUBOUTPUT  $WRK/destot
grid
-10.0 -10.0 -10.0
100  100  100
1.0 0.0 0.0 15.03
0.0 1.0 0.0 15.03
0.0 0.0 1.0 15.03
end
end input
eor

cp destot%SCF%Density.cub $SUBDIR/XeAuF.cub    
cd $SUBDIR
echo 'DONE'