51 lines
890 B
Bash
Executable File
51 lines
890 B
Bash
Executable File
#!/bin/bash
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# This script is used by the MOs module, and should not be used by users.
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# It copies the EZFIO/mo_basis directory in the save/EZFIO/mo_basis/xxx
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# directory, where xxx is the corresponding mo_label.
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# Wed Apr 2 14:35:15 CEST 2014
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if [[ -z ${QP_ROOT} ]]
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then
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print "The QP_ROOT environment variable is not set."
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print "Please reload the quantum_package.rc file."
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exit -1
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fi
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EZFIO=$1
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if [[ -z ${EZFIO} ]]
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then
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echo "Error in $0"
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exit 1
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fi
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if [[ ! -f ${EZFIO}/mo_basis/mo_label ]]
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then
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LABEL='no_label'
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else
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LABEL=$(head -1 ${EZFIO}/mo_basis/mo_label)
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fi
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DESTINATION="save/mo_basis/${LABEL}"
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cd ${EZFIO}
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if [[ ! -d save/mo_basis ]]
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then
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mkdir -p save/mo_basis
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fi
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BACKUP=${DESTINATION}.old
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if [[ -d ${BACKUP} ]]
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then
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rm -rf ${BACKUP}
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fi
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if [[ -d ${DESTINATION} ]]
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then
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mv ${DESTINATION} ${BACKUP}
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fi
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cp -r mo_basis ${DESTINATION}
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