quack/GoSph

#! /bin/bash

if [ $# -ne 1 ]
then
  echo "You need one argument [BasisSetSize] !!" 
fi

if [ $# = 1 ]
then
cp examples/molecule.Sph   input/molecule
cp examples/basis.Sph.Ylm"$1" input/basis
cp int/Sph_ERI_"$1".dat int/ERI.dat
cp int/Sph_Kin_"$1".dat int/Kin.dat
cp int/Sph_Nuc_"$1".dat int/Nuc.dat
cp int/Sph_Ov_"$1".dat  int/Ov.dat
./bin/QuAcK
fi