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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-22 20:42:06 +02:00
qp2/bin/qp_e_conv_fci
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00

127 lines
2.7 KiB
Bash
Executable File

#!/bin/bash
# Check the QP_ROOT directory
if [[ -z ${QP_ROOT} ]] ; then
>&2 echo "please source quantum_package.rc"
exit 1
fi
source ${QP_ROOT}/quantum_package.rc
TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options
eval set -- "$TEMP"
function help(){
cat <<EOF
Check the convergence of a CIPSI calculation
Usage:
$(basename $0) EZFIO
Output:
For each ELECTRONIC STATE \$i, produces plain text files
* for the convergence of the TOTAL variational and E+PT2 energies
files EZFIO.\$i.conv
* gnuplot file to generate pdf image of the converge
files EZFIO.\$i.conv.plt
* if gnuplot is available, creates the pdf image
files EZFIO.\$i.conv.pdf
For each EXCITED STATE \$i, produces plain text files
* for the convergence of the ENERGY DIFFERENCE with the ground state
files EZFIO.\$i.delta_e.conv
* gnuplot file to generate pdf image of the converge
files EZFIO.\$i.delta_e.conv.plt
* if gnuplot is available, creates the pdf image
files EZFIO.\$i.delta_e.conv.pdf
Note:
If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file
Options:
-h, --help Print the HELP message
Example: ground state calculation on the EZFIO h2o.ezfio
$(basename $0) h2o.ezfio
produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available
EOF
exit
}
while true ; do
case "$1" in
-h|-help|--help)
help
exit 0;;
--) shift ; break ;;
"") help ; break ;;
esac
done
ezfio=${1%/} # take off the / at the end
if [[ ! -z ${EZFIO_FILE} ]] ; then
file=${EZFIO_FILE}
else
file=$ezfio
fi
if [[ -z ${file} ]] ; then
>&2 echo "You did not specify any EZFIO directory. "
exit 1
fi
gnuplot_ok=`hash gnuplot`
qp_run print_e_conv $file
nstates=`cat ${file}/determinants/n_states`
echo $nstates
for i in $(seq 1 $nstates) ; do
out=${file}.${i}.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
set log x
set xlabel "Number of determinants"
set ylabel "Total Energy (a.u.)"
plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i"
EOF
if [[ -z ${gnuplot_ok} ]] ; then
gnuplot ${out}.plt
fi
done
for i in $(seq 2 $nstates) ; do
out=${file}.${i}.delta_e.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
set log x
set xlabel "Number of determinants"
set ylabel "Energy difference (a.u.)"
plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
EOF
if [[ -z ${gnuplot_ok} ]] ; then
gnuplot ${out}.plt
fi
done