mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +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
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# Check the QP_ROOT directory
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if [[ -z ${QP_ROOT} ]] ; then
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>&2 echo "please source quantum_package.rc"
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exit 1
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fi
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source ${QP_ROOT}/quantum_package.rc
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TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options
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eval set -- "$TEMP"
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function help(){
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cat <<EOF
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Check the convergence of a CIPSI calculation
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Usage:
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$(basename $0) EZFIO
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Output:
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For each ELECTRONIC STATE \$i, produces plain text files
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* for the convergence of the TOTAL variational and E+PT2 energies
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files EZFIO.\$i.conv
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* gnuplot file to generate pdf image of the converge
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files EZFIO.\$i.conv.plt
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* if gnuplot is available, creates the pdf image
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files EZFIO.\$i.conv.pdf
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For each EXCITED STATE \$i, produces plain text files
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* for the convergence of the ENERGY DIFFERENCE with the ground state
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files EZFIO.\$i.delta_e.conv
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* gnuplot file to generate pdf image of the converge
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files EZFIO.\$i.delta_e.conv.plt
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* if gnuplot is available, creates the pdf image
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files EZFIO.\$i.delta_e.conv.pdf
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Note:
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If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file
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Options:
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-h, --help Print the HELP message
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Example: ground state calculation on the EZFIO h2o.ezfio
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$(basename $0) h2o.ezfio
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produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available
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EOF
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exit
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}
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while true ; do
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case "$1" in
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-h|-help|--help)
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help
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exit 0;;
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--) shift ; break ;;
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"") help ; break ;;
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esac
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done
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ezfio=${1%/} # take off the / at the end
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if [[ ! -z ${EZFIO_FILE} ]] ; then
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file=${EZFIO_FILE}
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else
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file=$ezfio
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fi
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if [[ -z ${file} ]] ; then
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>&2 echo "You did not specify any EZFIO directory. "
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exit 1
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fi
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gnuplot_ok=`hash gnuplot`
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qp_run print_e_conv $file
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nstates=`cat ${file}/determinants/n_states`
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echo $nstates
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for i in $(seq 1 $nstates) ; do
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out=${file}.${i}.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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set log x
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set xlabel "Number of determinants"
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set ylabel "Total Energy (a.u.)"
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plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT2 state $i"
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EOF
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if [[ -z ${gnuplot_ok} ]] ; then
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gnuplot ${out}.plt
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fi
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done
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for i in $(seq 2 $nstates) ; do
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out=${file}.${i}.delta_e.conv
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cat << EOF > ${out}.plt
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set term pdf
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set output "$out.pdf"
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set log x
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set xlabel "Number of determinants"
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set ylabel "Energy difference (a.u.)"
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plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
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EOF
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if [[ -z ${gnuplot_ok} ]] ; then
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gnuplot ${out}.plt
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fi
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done
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