mirror of
https://github.com/pfloos/quack
synced 2024-06-26 15:12:17 +02:00
69 lines
1.7 KiB
Bash
Executable File
69 lines
1.7 KiB
Bash
Executable File
#! /bin/bash
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function help() {
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cat << EOF
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Usage:
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./qcaml-tools/quack_input -b <string> [-c <int>] [-f] [-h] [-m <int>]
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[-r <int>] -x <string> [--]
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Arguments:
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Options:
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-b --basis=<string> Name of the file containing the basis set
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-c --charge=<int> Total charge of the molecule. Specify negative
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charges with 'm' instead of the minus sign,
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for example m1 instead of -1. Default is
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0
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-f --frozen-core Freeze core MOs. Default is false
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-h --help Prints the help message.
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-m --multiplicity=<int> Spin multiplicity (2S+1). Default is singlet
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-r --rydberg=<int> Number of Rydberg electrons. Default is 0
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-x --xyz=<string> Name of the file containing the nuclear
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coordinates in xyz format
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Description:
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Prepares the input data for QuAcK.
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Writes \$QUACK_DIR/input/basis and \$QUACK_DIR/input/molecule.
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If \$QUACK_DIR is not set, \$QUACK_DIR is replaces by the current
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directory.
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Usage:
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$(basename $0) [-h|--help]
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Options:
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-h --help Prints the help message
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EOF
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exit 0
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}
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set -e
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if [ $# -ne 2 ] || [ $# -ne 4 ]
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then
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echo "You need at least two arguments [Molecule] [Basis] [Charge] [Multiplicity]"
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fi
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if [ $# = 2 ]
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then
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./qcaml-tools/quack_integrals -x mol/${1}.xyz -b basis/${2}
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./qcaml-tools/quack_input -x mol/${1}.xyz -b basis/${2}
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./bin/QuAcK
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fi
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if [ $# = 4 ]
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then
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./qcaml-tools/quack_integrals -x mol/${1}.xyz -b basis/${2}
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./qcaml-tools/quack_input -x mol/${1}.xyz -b basis/${2} -c ${3} -m ${4}
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./bin/QuAcK
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fi
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