mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-24 12:33:30 +01:00
68 lines
2.0 KiB
Bash
Executable File
68 lines
2.0 KiB
Bash
Executable File
#!/bin/bash
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# specify the QP folder
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QP=$QP_ROOT
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dir=${QP}
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# sourcing the quantum_package.rc file
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. ${QP}/quantum_package.rc
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# script that copy all data from |AO| basis and nuclei of EZFIO_extra to the ao_extra_basis and extra_nuclei of EZFIO_target
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# use:
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# qp_copy_extra_basis EZFIO_extra EZFIO_target
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EZFIO_extra=${1%/}
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EZFIO_extra=${EZFIO_extra%.xyz}
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EZFIO_target=${2%/}
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echo "********** SCRIPT TO COPY DATA FROM EZFIO TO ANOTHER *********"
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echo "Extracting data from "$EZFIO_extra
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echo "and Copying data to "$EZFIO_target
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### COPYING ALL DATA FROM $EZFIO_extra/nuclei/ to ${EZFIO_target}/extra_nuclei/
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echo "COPYING ALL DATA FROM "$EZFIO_extra"/nuclei/ to "${EZFIO_target}"/extra_nuclei/"
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direxists=false
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if [ -d ${EZFIO_target}/extra_nuclei/ ] ; then
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direxists=true
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echo "The directory extra_nuclei exists"
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else
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echo "Creating the directory extra_nuclei "
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direxists=false
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mkdir ${EZFIO_target}/extra_nuclei/
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fi
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data=`\ls $EZFIO_extra/nuclei/`
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for i in $data
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do
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echo $i
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newfile=`echo $i | sed 's/nucl/extra_nucl/g' `
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echo $newfile
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cp ${EZFIO_extra}/nuclei/$i ${EZFIO_target}/extra_nuclei/$newfile
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done
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### COPYING ALL DATA FROM $EZFIO_extra/ao_basis/ to ${EZFIO_target}/ao_extra_basis/
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direxists=false
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if [ -d ${EZFIO_target}/ao_extra_basis/ ] ; then
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direxists=true
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echo "The directory exists ao_extra_basis"
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else
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echo "Creating the directory ao_extra_basis"
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direxists=false
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mkdir ${EZFIO_target}/ao_extra_basis/
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fi
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echo "COPYING ALL DATA FROM "$EZFIO_extra"/ao_basis/ to "${EZFIO_target}"/ao_extra_basis/"
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data=`\ls $EZFIO_extra/ao_basis/`
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for i in $data
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do
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echo $i
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newfile=`echo $i | sed 's/ao/ao_extra/g' `
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echo $newfile
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cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
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done
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i=primitives_normalized
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newfile=primitives_normalized_extra
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cp ${EZFIO_extra}/ao_basis/$i ${EZFIO_target}/ao_extra_basis/$newfile
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echo "COPYING ALL DATA FROM "$EZFIO_extra"/aux_quantities/ to "${EZFIO_target}"/ao_extra_basis/"
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i=data_one_e_dm_tot_ao.gz
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newfile=ao_extra_one_e_dm.gz
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cp ${EZFIO_extra}/aux_quantities/$i ${EZFIO_target}/ao_extra_basis/$newfile
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