QuAcK/GoDuck

#! /bin/bash

function help() {
  cat << EOF
Usage:
  
  ./qcaml-tools/quack_input -b <string> [-c <int>] [-f] [-h] [-m <int>]
      [-r <int>] -x <string> [--]
  
Arguments:
  
  
Options:
  
  -b  --basis=<string>      Name of the file containing the basis set 
  -c  --charge=<int>        Total charge of the molecule. Specify negative
                            charges with 'm' instead of the minus sign, 
                            for example m1 instead of -1. Default is 
                            0 
  -f  --frozen-core         Freeze core MOs. Default is false 
  -h  --help                Prints the help message. 
  -m  --multiplicity=<int>  Spin multiplicity (2S+1). Default is singlet 
  -r  --rydberg=<int>       Number of Rydberg electrons. Default is 0 
  -x  --xyz=<string>        Name of the file containing the nuclear
                            coordinates in xyz format 
  
Description:
  
  Prepares the input data for QuAcK. 
  Writes \$QUACK_DIR/input/basis and \$QUACK_DIR/input/molecule. 
  If \$QUACK_DIR is not set, \$QUACK_DIR is replaces by the current 
  directory. 


Usage:

    $(basename $0) [-h|--help]

Options:

    -h    --help    Prints the help message

EOF
  exit 0
}

set -e

if [ $# -ne 2 ] || [ $# -ne 4 ]
then
  echo "You need at least two arguments [Molecule] [Basis] [Charge] [Multiplicity]" 
fi

if [ $# = 2 ]
then
  ./qcaml-tools/quack_integrals -x mol/${1}.xyz -b basis/${2}
  ./qcaml-tools/quack_input     -x mol/${1}.xyz -b basis/${2} 
  ./bin/QuAcK
fi

if [ $# = 4 ]
then
  ./qcaml-tools/quack_integrals -x mol/${1}.xyz -b basis/${2}
  ./qcaml-tools/quack_input     -x mol/${1}.xyz -b basis/${2} -c ${3} -m ${4}
  ./bin/QuAcK
fi