28 lines
378 B
Bash
Executable File
28 lines
378 B
Bash
Executable File
#!/bin/bash
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# localize.sh xyz basis ezfio charge multiplicity
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XYZ=$1
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BASIS=$2
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EZFIO=${3%/}
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CHARGE=${4:-0}
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MULT=${5:-1}
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./localize \
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-b $BASIS \
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-x $XYZ \
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-i $EZFIO \
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-c $CHARGE \
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-m $MULT \
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-o ${EZFIO}.mo \
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-s "sp"
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cp -r ${EZFIO} ${EZFIO}.localized
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source ~/tmpdir/qp2/quantum_package.rc
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qp set_file ${EZFIO}.localized
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cat ${EZFIO}.mo | qp set mo_basis mo_coef
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