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28 lines
596 B
Bash
28 lines
596 B
Bash
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#!/bin/bash
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#
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# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
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# After each iteration, the EZFIO directory is saved.
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#
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# Usage: cipsi_save [EZFIO_FILE] [NDET]
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#
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# Example: cipsi_save file.ezfio 10000
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EZ=$1
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NDETMAX=$2
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qp set_file ${EZ}
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qp reset -d
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qp set determinants read_wf true
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declare -i NDET
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NDET=1
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while [[ ${NDET} -lt ${NDETMAX} ]]
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do
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NDET=$(($NDET + $NDET))
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qp set determinants n_det_max $NDET
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qp run fci > ${EZ}.out
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NDET=$(qp get determinants n_det)
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mv ${EZ}.out ${EZ}.${NDET}.out
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cp -r ${EZ} ${EZ}.${NDET}
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done
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