mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-03 12:43:48 +01:00
28 lines
596 B
Bash
28 lines
596 B
Bash
#!/bin/bash
|
|
#
|
|
# This script runs a CIPSI calculation as a sequence of single CIPSI iterations.
|
|
# After each iteration, the EZFIO directory is saved.
|
|
#
|
|
# Usage: cipsi_save [EZFIO_FILE] [NDET]
|
|
#
|
|
# Example: cipsi_save file.ezfio 10000
|
|
|
|
EZ=$1
|
|
NDETMAX=$2
|
|
|
|
qp set_file ${EZ}
|
|
qp reset -d
|
|
qp set determinants read_wf true
|
|
declare -i NDET
|
|
NDET=1
|
|
while [[ ${NDET} -lt ${NDETMAX} ]]
|
|
do
|
|
NDET=$(($NDET + $NDET))
|
|
qp set determinants n_det_max $NDET
|
|
qp run fci > ${EZ}.out
|
|
NDET=$(qp get determinants n_det)
|
|
mv ${EZ}.out ${EZ}.${NDET}.out
|
|
cp -r ${EZ} ${EZ}.${NDET}
|
|
done
|
|
|