mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
49e9488f62
* 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
127 lines
2.7 KiB
Bash
Executable File
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
|