mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
Develop manus (#8)
* 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 * improved qp_e_conv_fci * 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 * Delete mo_energy_expval.irp.broken * bug fixed by peter * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst
This commit is contained in:
Anthony Scemama
GitHub
commit
f5ecf72f5c
@ -8,7 +8,7 @@ repository <https://github.com/LCPQ/quantum_package>`_.
|
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.. code:: bash
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git clone https://github.com/LCPQ/quantum_package
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git clone https://github.com/QuantumPackage/qp2
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Before anything, go into your :file:`quantum_package` directory and run
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3
TODO
3
TODO
@ -58,6 +58,7 @@ Doc: plugins et qp_plugins
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Ajouter les symetries dans devel
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# Parallelize i_H_psi
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IMPORTANT:
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@ -66,5 +67,3 @@ Davidson Diagonalization
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------------------------
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Not enough memory: aborting in davidson_diag_hjj_sjj
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@ -1,19 +1,96 @@
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#!/bin/bash
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file=$1
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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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qp_run print_e_conv $1
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nstates=`cat ${1}/determinants/n_states`
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TEMP=$(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 $nstates) ; do
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out=${1}.${i}.conv
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out=${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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@ -25,13 +102,14 @@ plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT
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EOF
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gnuplot ${out}.plt
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#rm ${out}.plt
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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 $nstates) ; do
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out=${1}.${i}.delta_e.conv
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out=${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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@ -42,6 +120,7 @@ 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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# rm ${out}.plt
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fi
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done
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10
configure
vendored
10
configure
vendored
@ -9,6 +9,14 @@ eval set -- "$TEMP"
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export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
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echo "QP_ROOT="$QP_ROOT
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# Check if the module to create new DFT functionals exists or not
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if [[ ! -d ${QP_ROOT}/src/new_functionals ]] ; then
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echo "${QP_ROOT}/src/new_functionals does NOT exists !!"
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echo "Creating a new one ..."
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cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
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fi
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function help()
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{
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@ -464,7 +472,7 @@ else
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echo "See ./configure --help for more details."
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echo ""
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fi
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exit 0
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2
docs/ref
2
docs/ref
@ -4,7 +4,7 @@
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* option provider :option:`name_of_module provider`
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* subroutine :c:func:`my_subroutine`
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* module :ref:`module`
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* provider :c:data:`my_subroutine`
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* provider :c:data:`my_provider`
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* qp_command :ref:`qp_command`
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* linux command :command:`qp_command`
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* linux command with option :command:`qp_command -o`
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69
docs/source/_static/dependencies_func.fig
Normal file
69
docs/source/_static/dependencies_func.fig
Normal file
@ -0,0 +1,69 @@
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#FIG 3.2 Produced by xfig version 3.2.5c
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Landscape
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Center
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Metric
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A4
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100.00
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Single
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-2
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1200 2
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5 1 1 2 1 7 50 -1 -1 4.000 0 1 1 0 13522.825 11604.101 13950 13050 15030 11565 13815 10125
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9 0 4.00 120.00 180.00
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5 1 1 2 1 7 50 -1 -1 4.000 0 0 1 0 12568.409 3969.773 9360 9990 8010 9045 6975 7875
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9 0 2.00 90.00 180.00
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6 3375 8730 7650 11070
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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||||
7605 11025 3420 11025 3420 8775 7605 8775 7605 11025
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4 0 0 50 -1 0 12 0.0000 4 135 720 3825 10485 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 165 2430 3825 10080 potential_sr_x_alpha_ao_LDA\001
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4 0 0 50 -1 0 12 0.0000 4 165 2610 3825 9675 energy_x_LDA, energy_sr_c_PBE\001
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4 0 1 50 -1 0 20 0.0000 4 165 2700 3465 9135 providers from dft_utils_one_e\001
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-6
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2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
|
||||
9 0 2.00 90.00 180.00
|
||||
5310 3555 5310 2790
|
||||
2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
|
||||
7515 2745 3015 2745 3015 720 7515 720 7515 2745
|
||||
2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
|
||||
7155 5535 3420 5535 3420 3645 7155 3645 7155 5535
|
||||
2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
|
||||
9 0 2.00 90.00 180.00
|
||||
5175 6165 5175 5400
|
||||
2 4 1 2 4 7 50 -1 -1 6.000 0 0 7 0 0 5
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||||
7380 7650 3645 7650 3645 6255 7380 6255 7380 7650
|
||||
2 1 1 2 1 7 50 -1 -1 4.000 0 0 -1 1 0 2
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||||
9 0 2.00 90.00 180.00
|
||||
5355 8640 5355 7695
|
||||
2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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||||
8820 11295 14850 11295 14850 14625 8820 14625 8820 11295
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||||
2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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||||
2790 0 8190 0 8190 11475 2790 11475 2790 0
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||||
2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
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||||
8640 8100 14355 8100 14355 11160 8640 11160 8640 8100
|
||||
2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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||||
13815 13950 9630 13950 9630 11700 13815 11700 13815 13950
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2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
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13680 11070 9495 11070 9495 8820 13680 8820 13680 11070
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4 0 1 50 -1 0 20 0.0000 4 165 2160 3690 4005 providers from dft_one_e\001
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4 0 0 50 -1 0 12 0.0000 4 150 540 3465 1485 ks_scf\001
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4 0 0 50 -1 0 12 0.0000 4 150 810 3465 1935 rs_ks_scf\001
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4 0 0 50 -1 0 12 0.0000 4 165 2790 3465 2340 rsdft_cipsi, rsdft_ecmd etc ...\001
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4 0 1 50 -1 0 20 0.0000 4 165 2070 3735 1035 DFT programs or plugins\001
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4 0 0 50 -1 0 12 0.0000 4 165 3690 3825 4545 potential_x_alpha_ao, potential_x_beta_ao\001
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4 0 0 50 -1 0 12 0.0000 4 135 720 3825 5355 etc ... \001
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4 0 0 50 -1 0 12 0.0000 4 120 1620 3825 4950 energy_x, energy_c\001
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4 0 1 50 -1 0 20 0.0000 4 165 2250 3780 6570 options from dft_keywords\001
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4 0 0 50 -1 0 12 0.0000 4 165 1710 3870 6885 exchange_functional\001
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4 0 0 50 -1 0 12 0.0000 4 150 1980 3870 7245 correlation_functional\001
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4 0 15 50 -1 0 20 0.0000 4 150 1980 3645 315 Core modules of the QP\001
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4 0 15 50 -1 0 20 0.0000 4 165 2700 10260 8505 link beetween core and plugins\001
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4 0 0 50 -1 0 12 0.0000 4 165 1890 9765 12960 pot_ao_alpha_new_func\001
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4 0 1 50 -1 0 20 0.0000 4 165 3060 9720 12105 providers from "fancy_functionals"\001
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4 0 0 50 -1 0 12 0.0000 4 135 720 10035 13410 etc ... \001
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||||
4 0 0 50 -1 0 12 0.0000 4 165 3330 9765 12600 e_c_new_fancy_func,e_x_new_fancy_func\001
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4 0 0 50 -1 0 12 0.0000 4 165 2070 9900 9720 energy_c_new_functional\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 135 720 9900 10530 etc ... \001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 3060 9900 10125 potential_new_functional_x_beta_ao\001
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 2700 9585 9225 providers from new_functionals\001
|
||||
4 0 15 50 -1 0 20 0.0000 4 165 1440 10485 11520 External plugins\001
|
||||
4 0 1 50 -1 0 12 0.0000 4 165 3600 14670 10530 add "fancy_functionals" to the NEED file\001
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||||
BIN
docs/source/_static/dependencies_func.pdf
Normal file
BIN
docs/source/_static/dependencies_func.pdf
Normal file
Binary file not shown.
@ -38,6 +38,9 @@
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||||
.. |OPAM| replace:: `OPAM`_
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||||
.. |Python| replace:: `Python`_
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||||
.. |qp| replace:: *Quantum Package*
|
||||
.. |QP| replace:: |qp|
|
||||
.. |qpsh| replace:: *Quantum Package Shell*
|
||||
.. |QPSH| replace:: |qpsh|
|
||||
.. |resultsFile| replace:: `resultsFile`_
|
||||
.. |SLURM| replace:: `SLURM`_
|
||||
.. |ZeroMQ| replace:: `ZeroMQ`_
|
||||
@ -76,6 +79,8 @@
|
||||
.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
|
||||
.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
|
||||
.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
|
||||
.. |LDA| replace:: :abbr:`LDA (Local Density Approximation)`
|
||||
.. |PBE| replace:: :abbr:`PBE (Perdew-Burke-Ernzerhof)`
|
||||
|
||||
.. |kalpha| replace:: :math:`|\alpha \rangle`
|
||||
.. |H| replace:: :math:`\hat H`
|
||||
|
||||
@ -39,7 +39,8 @@
|
||||
|
||||
programmers_guide/programming
|
||||
programmers_guide/ezfio
|
||||
/programmers_guide/plugins
|
||||
programmers_guide/plugins
|
||||
programmers_guide/new_ks
|
||||
programmers_guide/index
|
||||
programmers_guide/plugins
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,905 +0,0 @@
|
||||
.. _module_ao_two_e_erf_ints:
|
||||
|
||||
.. program:: ao_two_e_erf_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======================
|
||||
ao_two_e_erf_ints
|
||||
======================
|
||||
|
||||
Here, all two-electron integrals (:math:`erf(\mu r_{12})/r_{12}`) are computed.
|
||||
As they have 4 indices and many are zero, they are stored in a map, as defined
|
||||
in :file:`utils/map_module.f90`.
|
||||
|
||||
The main parameter of this module is :option:`ao_two_e_erf_ints mu_erf` which is the range-separation parameter.
|
||||
|
||||
To fetch an |AO| integral, use the
|
||||
`get_ao_two_e_integral_erf(i,j,k,l,ao_integrals_erf_map)` function.
|
||||
|
||||
|
||||
The conventions are:
|
||||
* For |AO| integrals : (ij|kl) = (11|22) = <ik|jl> = <12|12>
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: io_ao_two_e_integrals_erf
|
||||
|
||||
Read/Write |AO| integrals with the long range interaction from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mu_erf
|
||||
|
||||
cutting of the interaction in the range separated model
|
||||
|
||||
Default: 0.5
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_integrals_erf_cache (0:64*64*64*64)
|
||||
|
||||
|
||||
Cache of |AO| integrals for fast access
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache_min`
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: ao_integrals_erf_cache_min
|
||||
integer :: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_cache_min
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: ao_integrals_erf_cache_min
|
||||
integer :: ao_integrals_erf_cache_max
|
||||
|
||||
|
||||
Min and max values of the AOs for which the integrals are in the cache
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
|
||||
|
||||
.. c:var:: ao_integrals_erf_map
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
type(map_type) :: ao_integrals_erf_map
|
||||
|
||||
|
||||
|AO| integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_erf_schwartz
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_erf_schwartz (ao_num,ao_num)
|
||||
|
||||
|
||||
Needed to compute Schwartz inequalities
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integrals_erf_in_map
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/providers_ao_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: ao_two_e_integrals_erf_in_map
|
||||
|
||||
|
||||
Map of Atomic integrals
|
||||
i(r1) j(r2) 1/r12 k(r1) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nproc`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`read_ao_two_e_integrals_erf`
|
||||
* :c:data:`zmq_context`
|
||||
* :c:data:`zmq_socket_pull_tcp_address`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
|
||||
|
||||
.. c:function:: general_primitive_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function general_primitive_integral_erf(dim, &
|
||||
P_new,P_center,fact_p,p,p_inv,iorder_p, &
|
||||
Q_new,Q_center,fact_q,q,q_inv,iorder_q)
|
||||
|
||||
|
||||
Computes the integral <pq|rs> where p,q,r,s are Gaussian primitives
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`add_poly_multiply`
|
||||
* :c:func:`give_polynom_mult_center_x`
|
||||
* :c:func:`multiply_poly`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: ao_two_e_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ao_two_e_integral_erf(i,j,k,l)
|
||||
|
||||
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integral_schwartz_accel_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ao_two_e_integral_schwartz_accel_erf(i,j,k,l)
|
||||
|
||||
|
||||
integral of the AO basis <ik|jl> or (ij|kl)
|
||||
i(r1) j(r1) 1/r12 k(r2) l(r2)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`nucl_coord`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_collector:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_collector(zmq_socket_pull)
|
||||
|
||||
|
||||
Collects results from the AO integral calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`insert_into_ao_integrals_erf_map`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave(thread,iproc)
|
||||
|
||||
|
||||
Computes a buffer of integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`compute_ao_integrals_erf_jl`
|
||||
* :c:func:`end_zmq_push_socket`
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`push_integrals`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_inproc:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave_inproc(i)
|
||||
|
||||
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
|
||||
.. c:function:: ao_two_e_integrals_erf_in_map_slave_tcp:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/integrals_erf_in_map_slave.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_two_e_integrals_erf_in_map_slave_tcp(i)
|
||||
|
||||
|
||||
Computes a buffer of integrals. i is the ID of the current thread.
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
|
||||
.. c:function:: clear_ao_erf_map:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine clear_ao_erf_map
|
||||
|
||||
|
||||
Frees the memory of the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_deinit`
|
||||
|
||||
|
||||
.. c:function:: compute_ao_integrals_erf_jl:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value)
|
||||
|
||||
|
||||
Parallel client for AO integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: compute_ao_two_e_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value)
|
||||
|
||||
|
||||
Compute AO 1/r12 integrals for all i and fixed j,k,l
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
|
||||
.. c:function:: dump_ao_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dump_ao_integrals_erf(filename)
|
||||
|
||||
|
||||
Save to disk the |AO| erf integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
|
||||
|
||||
.. c:function:: eri_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function ERI_erf(alpha,beta,delta,gama,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z)
|
||||
|
||||
|
||||
Atomic primtive two-electron integral between the 4 primitives :
|
||||
|
||||
* primitive 1 : $x_1^{a_x} y_1^{a_y} z_1^{a_z} \exp(-\alpha * r1^2)$
|
||||
* primitive 2 : $x_1^{b_x} y_1^{b_y} z_1^{b_z} \exp(- \beta * r1^2)$
|
||||
* primitive 3 : $x_2^{c_x} y_2^{c_y} z_2^{c_z} \exp(-\delta * r2^2)$
|
||||
* primitive 4 : $x_2^{d_x} y_2^{d_y} z_2^{d_z} \exp(-\gamma * r2^2)$
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`integrale_new_erf`
|
||||
|
||||
|
||||
.. c:function:: get_ao_erf_map_size:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
function get_ao_erf_map_size()
|
||||
|
||||
|
||||
Returns the number of elements in the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integral_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result)
|
||||
|
||||
|
||||
Gets one |AO| two-electron integral from the |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_cache_min`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_integrals_erf_cache`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val)
|
||||
|
||||
|
||||
Gets multiple |AO| two-electron integral from the |AO| map .
|
||||
All i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`add_integrals_to_map_erf`
|
||||
|
||||
|
||||
.. c:function:: get_ao_two_e_integrals_erf_non_zero:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,non_zero_int)
|
||||
|
||||
|
||||
Gets multiple |AO| two-electron integrals from the |AO| map .
|
||||
All non-zero i are retrieved for j,k,l fixed.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_get`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
|
||||
|
||||
.. c:function:: insert_into_ao_integrals_erf_map:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
|
||||
|
||||
|
||||
Create new entry into |AO| map
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`map_append`
|
||||
|
||||
|
||||
.. c:function:: integrale_new_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/two_e_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine integrale_new_erf(I_f,a_x,b_x,c_x,d_x,a_y,b_y,c_y,d_y,a_z,b_z,c_z,d_z,p,q,n_pt)
|
||||
|
||||
|
||||
Calculate the integral of the polynomial :
|
||||
|
||||
$I_x1(a_x+b_x, c_x+d_x,p,q) \, I_x1(a_y+b_y, c_y+d_y,p,q) \, I_x1(a_z+b_z, c_z+d_z,p,q)$
|
||||
|
||||
between $( 0 ; 1)$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`gauleg_t2`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`eri_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_x1_new`
|
||||
|
||||
|
||||
.. c:function:: load_ao_integrals_erf:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/map_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function load_ao_integrals_erf(filename)
|
||||
|
||||
|
||||
Read from disk the |AO| erf integrals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`cache_map_reallocate`
|
||||
* :c:func:`map_deinit`
|
||||
* :c:func:`map_sort`
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_integrals_ao:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_erf_two_e_integrals_ao
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`routine`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf`
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
* :c:func:`map_save_to_disk`
|
||||
|
||||
|
||||
.. c:function:: save_erf_two_e_ints_ao_into_ints_ao:
|
||||
|
||||
|
||||
File : :file:`ao_two_e_erf_ints/routines_save_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_erf_two_e_ints_ao_into_ints_ao
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_erf_map`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_ao_two_e_ints_io_ao_two_e_integrals`
|
||||
* :c:func:`ezfio_set_work_empty`
|
||||
* :c:func:`map_save_to_disk`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,53 +0,0 @@
|
||||
.. _module_aux_quantities:
|
||||
|
||||
.. program:: aux_quantities
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
aux_quantities
|
||||
==============
|
||||
|
||||
|
||||
This module contains some global variables (such as densities and energies)
|
||||
which are stored in the |EZFIO| directory in a different place than determinants.
|
||||
This is used in practice to store density matrices which can be obtained from
|
||||
any method, as long as they are stored in the same |MO| basis which is used for
|
||||
the calculations. In |RSDFT| calculations, this can be done to perform damping
|
||||
on the density in order to speed up the convergence.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
* :c:data:`data_one_e_dm_alpha_mo` and :c:data:`data_one_e_dm_beta_mo` which
|
||||
are the one-body alpha and beta densities which are necessary read from the
|
||||
|EZFIO| directory.
|
||||
|
||||
|
||||
Thanks to these providers you can use any density matrix that does not
|
||||
necessarily corresponds to that of the current wave function.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: data_energy_var
|
||||
|
||||
Variational energy computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_energy_proj
|
||||
|
||||
Projected energy computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_alpha_mo
|
||||
|
||||
Alpha one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
|
||||
.. option:: data_one_e_dm_beta_mo
|
||||
|
||||
Beta one body density matrix on the |MO| basis computed with the wave function
|
||||
|
||||
@ -1,833 +0,0 @@
|
||||
.. _module_becke_numerical_grid:
|
||||
|
||||
.. program:: becke_numerical_grid
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====================
|
||||
becke_numerical_grid
|
||||
====================
|
||||
|
||||
This module contains all quantities needed to build Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
|
||||
|
||||
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
|
||||
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
|
||||
|
||||
The main keyword for that module is:
|
||||
|
||||
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
|
||||
|
||||
The main providers of that module are:
|
||||
|
||||
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
|
||||
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
|
||||
* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
|
||||
* `final_weight_at_r_vector` which are the weights at each grid point
|
||||
|
||||
|
||||
For a simple example of how to use the grid, see :file:`example.irp.f`.
|
||||
|
||||
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
|
||||
See next section for explanations and citation policies.
|
||||
|
||||
.. code-block:: text
|
||||
|
||||
This subroutine is part of a set of subroutines that generate
|
||||
Lebedev grids [1-6] for integration on a sphere. The original
|
||||
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
|
||||
translated into fortran by Dr. Christoph van Wuellen.
|
||||
This subroutine was translated using a C to fortran77 conversion
|
||||
tool written by Dr. Christoph van Wuellen.
|
||||
|
||||
Users of this code are asked to include reference [1] in their
|
||||
publications, and in the user- and programmers-manuals
|
||||
describing their codes.
|
||||
|
||||
This code was distributed through CCL (http://www.ccl.net/).
|
||||
|
||||
[1] V.I. Lebedev, and D.N. Laikov
|
||||
"A quadrature formula for the sphere of the 131st
|
||||
algebraic order of accuracy"
|
||||
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
|
||||
|
||||
[2] V.I. Lebedev
|
||||
"A quadrature formula for the sphere of 59th algebraic
|
||||
order of accuracy"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
|
||||
|
||||
[3] V.I. Lebedev, and A.L. Skorokhodov
|
||||
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
|
||||
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
|
||||
|
||||
[4] V.I. Lebedev
|
||||
"Spherical quadrature formulas exact to orders 25-29"
|
||||
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
|
||||
|
||||
[5] V.I. Lebedev
|
||||
"Quadratures on a sphere"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 16,
|
||||
1976, pp. 10-24.
|
||||
|
||||
[6] V.I. Lebedev
|
||||
"Values of the nodes and weights of ninth to seventeenth
|
||||
order Gauss-Markov quadrature formulae invariant under the
|
||||
octahedron group with inversion"
|
||||
Computational Mathematics and Mathematical Physics, Vol. 15,
|
||||
1975, pp. 44-51.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: grid_type_sgn
|
||||
|
||||
Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
Default: 2
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: alpha_knowles
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: alpha_knowles (100)
|
||||
|
||||
|
||||
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996)
|
||||
as a function of the nuclear charge
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
|
||||
|
||||
|
||||
weights and grid points for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
|
||||
double precision :: dr_radial_integral
|
||||
|
||||
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
x,y,z coordinates of grid points used for integration in 3d space
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: grid_points_radial
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
|
||||
double precision :: dr_radial_integral
|
||||
|
||||
|
||||
points in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
|
||||
integer, allocatable :: index_final_points (3,n_points_final_grid)
|
||||
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: m_knowles
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: m_knowles
|
||||
|
||||
|
||||
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_final_grid
|
||||
|
||||
|
||||
Number of points which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_grid_per_atom
|
||||
|
||||
|
||||
Number of grid points per atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_integration_angular
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_radial_grid
|
||||
integer :: n_points_integration_angular
|
||||
|
||||
|
||||
n_points_radial_grid = number of radial grid points per atom
|
||||
|
||||
n_points_integration_angular = number of angular grid points per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_type_sgn`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: n_points_radial_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_radial_grid
|
||||
integer :: n_points_integration_angular
|
||||
|
||||
|
||||
n_points_radial_grid = number of radial grid points per atom
|
||||
|
||||
n_points_integration_angular = number of angular grid points per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_type_sgn`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`grid_points_radial`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_points_grid_per_atom`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Weight function at grid points : w_n(r) according to the equation (22)
|
||||
of Becke original paper (JCP, 88, 1988)
|
||||
|
||||
The "n" discrete variable represents the nucleis which in this array is
|
||||
represented by the last dimension and the points are labelled by the
|
||||
other dimensions.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
|
||||
|
||||
|
||||
weights and grid points for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: cell_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function cell_function_becke(r,atom_number)
|
||||
|
||||
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||
r(1:3) :: x,y,z coordinantes of the current point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
.. c:function:: derivative_knowles_function:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function derivative_knowles_function(alpha,m,x)
|
||||
|
||||
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
|
||||
|
||||
.. c:function:: example_becke_numerical_grid:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/example.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine example_becke_numerical_grid
|
||||
|
||||
|
||||
subroutine that illustrates the main features available in becke_numerical_grid
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
.. c:function:: f_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function f_function_becke(x)
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:function:: knowles_function:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/integration_radial.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function knowles_function(alpha,m,x)
|
||||
|
||||
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
||||
the Log "m" function ( equation (7) in the paper )
|
||||
|
||||
|
||||
.. c:function:: step_function_becke:
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/step_function_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function step_function_becke(x)
|
||||
|
||||
|
||||
Step function of the Becke paper (1988, JCP,88(4))
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,280 +0,0 @@
|
||||
.. _module_cis:
|
||||
|
||||
.. program:: cis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
cis
|
||||
===
|
||||
|
||||
This module contains a |CIS| program.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :ref:`cis` program performs the CI to obtain the ROHF reference + all
|
||||
single excitations on top of it. This program can be very useful to:
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave
|
||||
function if one is not sure that the :ref:`scf` program gave the lowest |SCF|
|
||||
solution. In combination with :ref:`save_natorb` it can produce new |MOs| in
|
||||
order to reperform an :ref:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guesses for all the
|
||||
:option:`determinants n_states` wave functions, that will be used by the
|
||||
:ref:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
|
||||
* :option:`determinants n_states`: number of states to consider for the |CIS| calculation
|
||||
|
||||
* :option:`determinants s2_eig`: force all states to have the desired value of |S^2|
|
||||
|
||||
* :option:`determinants expected_s2`: desired value of |S^2|
|
||||
|
||||
|
||||
|
||||
|
||||
The programmer's point of view
|
||||
------------------------------
|
||||
|
||||
This module was built by setting the following rules:
|
||||
|
||||
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||
* All generated singly excited determinants are included in the wave function (no perturbative
|
||||
selection)
|
||||
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Variational |CIS| energy
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cis`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: h_apply_cis:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
* :c:func:`h_apply_cis_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cis_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cis`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
@ -1,273 +0,0 @@
|
||||
.. _module_cisd:
|
||||
|
||||
.. program:: cisd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
====
|
||||
cisd
|
||||
====
|
||||
|
||||
This module contains a CI of single and double excitations.
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
The :command:`cisd` program performs the CI of the ROHF-like + all single and double excitations on top of it.
|
||||
This program can be very useful to :
|
||||
|
||||
* **Ground state calculations**: generate a guess for the ground state wave function if one is not sure that the :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||||
|
||||
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||||
|
||||
|
||||
The main keywords/options to be used are:
|
||||
|
||||
* :option:`determinants n_states` : number of states to consider for the |cisd| calculation
|
||||
|
||||
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
|
||||
|
||||
* :option:`determinants expected_s2` : desired value of :math:`S^2`
|
||||
|
||||
The programmer point of view
|
||||
----------------------------
|
||||
|
||||
This module have been built by setting the following rules:
|
||||
|
||||
|
||||
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||||
* All generated determinants are included in the wave function (no perturbative
|
||||
selection)
|
||||
|
||||
These rules are set in the ``H_apply.irp.f`` file.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Variational |CISD| energy
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`cisd`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: h_apply_cisd:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd()
|
||||
|
||||
|
||||
Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`i_bitmask_gen`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
* :c:func:`h_apply_cisd_monoexc`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`c0_weight`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcorg:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
Generate all double excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_diexcp:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd_diexcorg`
|
||||
|
||||
|
||||
.. c:function:: h_apply_cisd_monoexc:
|
||||
|
||||
|
||||
File : :file:`h_apply.irp.f_shell_8`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
|
||||
|
||||
|
||||
Generate all single excitations of key_in using the bit masks of holes and
|
||||
particles.
|
||||
Assume N_int is already provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`h_apply_cisd`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,13 +0,0 @@
|
||||
.. _module_davidson_dressed:
|
||||
|
||||
.. program:: davidson_dressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
================
|
||||
davidson_dressed
|
||||
================
|
||||
|
||||
Davidson with single-column dressing.
|
||||
|
||||
|
||||
@ -1,75 +0,0 @@
|
||||
.. _module_davidson_undressed:
|
||||
|
||||
.. program:: davidson_undressed
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
davidson_undressed
|
||||
==================
|
||||
|
||||
Module for main files Davidson's algorithm with no dressing.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: dressing_column_h
|
||||
|
||||
|
||||
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||||
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||||
|
||||
|
||||
Null dressing vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
|
||||
|
||||
.. c:var:: dressing_column_s
|
||||
|
||||
|
||||
File : :file:`davidson_undressed/null_dressing_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: dressing_column_h (N_det,N_states)
|
||||
double precision, allocatable :: dressing_column_s (N_det,N_states)
|
||||
|
||||
|
||||
Null dressing vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
|
||||
@ -1,310 +0,0 @@
|
||||
.. _module_density_for_dft:
|
||||
|
||||
.. program:: density_for_dft
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
density_for_dft
|
||||
===============
|
||||
|
||||
|
||||
This module defines the *provider* of the density used for the |DFT| related
|
||||
calculations. This definition is done through the keyword
|
||||
:option:`density_for_dft density_for_dft`. The density can be:
|
||||
|
||||
* `WFT`: the density is computed with a potentially multi determinant wave
|
||||
function (see variables `psi_det` and `psi_det`)# input_density: the density
|
||||
is set to a density previously stored in the |EZFIO| directory (see
|
||||
``aux_quantities``)
|
||||
* `damping_rs_dft`: the density is damped between the input_density and the WFT
|
||||
density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: density_for_dft
|
||||
|
||||
Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
|
||||
|
||||
Default: WFT
|
||||
|
||||
.. option:: damping_for_rs_dft
|
||||
|
||||
damping factor for the density used in RSFT.
|
||||
|
||||
Default: 0.5
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: one_body_dm_mo_alpha_one_det
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
|
||||
.. c:var:: one_body_dm_mo_beta_one_det
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_body_dm_mo_alpha_one_det (mo_num,mo_num,N_states)
|
||||
double precision, allocatable :: one_body_dm_mo_beta_one_det (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
One body density matrix on the |MO| basis for a single determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_ao_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_average_mo_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_average_mo_for_dft (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`state_average_weight`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_ao_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
|
||||
|
||||
|
||||
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_alpha_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_alpha_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_beta_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_beta_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`damping_for_rs_dft`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`density_for_dft`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_body_dm_mo_alpha_one_det`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`one_e_dm_mo_for_dft`
|
||||
* :c:data:`psi_dft_energy_kinetic`
|
||||
* :c:data:`trace_v_xc`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_mo_for_dft
|
||||
|
||||
|
||||
File : :file:`density_for_dft/density_for_dft.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_mo_for_dft (mo_num,mo_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_mo_alpha_for_dft`
|
||||
* :c:data:`one_e_dm_mo_beta_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_average_mo_for_dft`
|
||||
* :c:data:`short_range_hartree_operator`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,68 +0,0 @@
|
||||
.. _module_dft_keywords:
|
||||
|
||||
.. program:: dft_keywords
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
dft_keywords
|
||||
============
|
||||
|
||||
This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
|
||||
|
||||
* :option:`dft_keywords exchange_functional`
|
||||
* :option:`dft_keywords correlation_functional`
|
||||
* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program
|
||||
|
||||
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_ints mu_erf` keyword.
|
||||
|
||||
The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: exchange_functional
|
||||
|
||||
name of the exchange functional
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
.. option:: correlation_functional
|
||||
|
||||
name of the correlation functional
|
||||
|
||||
Default: short_range_LDA
|
||||
|
||||
.. option:: HF_exchange
|
||||
|
||||
Percentage of HF exchange in the DFT model
|
||||
|
||||
Default: 0.
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: dft_type
|
||||
|
||||
|
||||
File : :file:`dft_keywords/keywords.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(32) :: dft_type
|
||||
|
||||
|
||||
defines the type of DFT applied: LDA, GGA etc ...
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_functional`
|
||||
* :c:data:`exchange_functional`
|
||||
|
||||
|
||||
@ -1,882 +0,0 @@
|
||||
.. _module_dft_utils_in_r:
|
||||
|
||||
.. program:: dft_utils_in_r
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
dft_utils_in_r
|
||||
==============
|
||||
|
||||
This module contains most of the fundamental quantities (AOs, MOs or density derivatives) evaluated in real-space representation that are needed for the various DFT modules.
|
||||
|
||||
As these quantities might be used and re-used, the values at each point of the grid are stored (see ``becke_numerical_grid`` for more information on the grid).
|
||||
|
||||
The main providers for this module are:
|
||||
|
||||
* `aos_in_r_array`: values of the |AO| basis on the grid point.
|
||||
* `mos_in_r_array`: values of the |MO| basis on the grid point.
|
||||
* `one_e_dm_and_grad_alpha_in_r`: values of the density and its gradienst on the grid points.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: aos_grad_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
||||
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
||||
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: aos_grad_in_r_array_transp_xyz
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_grad_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
double precision, allocatable :: aos_grad_in_r_array_transp_xyz (3,n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith ao on the jth grid point
|
||||
|
||||
aos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
|
||||
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
||||
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: aos_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_in_r_array (ao_num,n_points_final_grid)
|
||||
double precision, allocatable :: aos_in_r_array_transp (n_points_final_grid,ao_num)
|
||||
|
||||
|
||||
aos_in_r_array(i,j) = value of the ith ao on the jth grid point
|
||||
|
||||
aos_in_r_array_transp(i,j) = value of the jth ao on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_x_alpha_ao_pbe`
|
||||
* :c:data:`potential_x_alpha_ao_lda`
|
||||
* :c:data:`potential_x_alpha_ao_pbe`
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
|
||||
|
||||
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
|
||||
|
||||
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: aos_lapl_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/ao_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: aos_lapl_in_r_array (ao_num,n_points_final_grid,3)
|
||||
double precision, allocatable :: aos_lapl_in_r_array_transp (n_points_final_grid,ao_num,3)
|
||||
|
||||
|
||||
aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith ao on the jth grid point
|
||||
|
||||
aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_expo_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power_ordered_transp_per_nucl`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`nucl_aos_transposed`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_n_aos`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: mos_grad_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_grad_in_r_array (mo_num,n_points_final_grid,3)
|
||||
|
||||
|
||||
mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
|
||||
|
||||
mos_grad_in_r_array_transp(i,j,k) = value of the kth component of the gradient of jth mo on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
|
||||
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
|
||||
|
||||
|
||||
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
|
||||
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_in_r_array_transp
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_in_r_array (mo_num,n_points_final_grid)
|
||||
double precision, allocatable :: mos_in_r_array_transp (n_points_final_grid,mo_num)
|
||||
|
||||
|
||||
mos_in_r_array(i,j) = value of the ith mo on the jth grid point
|
||||
|
||||
mos_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mos_lapl_in_r_array
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/mo_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mos_lapl_in_r_array (mo_num,n_points_final_grid,3)
|
||||
|
||||
|
||||
mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
|
||||
|
||||
mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point
|
||||
|
||||
k = 1 : x, k= 2, y, k 3, z
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_alpha_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_and_grad_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
|
||||
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_lda_w`
|
||||
* :c:data:`aos_vc_alpha_lda_w`
|
||||
* :c:data:`energy_sr_x_lda`
|
||||
* :c:data:`energy_x_lda`
|
||||
|
||||
|
||||
.. c:var:: one_e_dm_beta_in_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_alpha_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
double precision, allocatable :: one_e_dm_beta_in_r (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_alpha_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
|
||||
|
||||
.. c:var:: one_e_grad_2_dm_beta_at_r
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: one_e_dm_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_dm_and_grad_beta_in_r (4,n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_alpha_at_r (n_points_final_grid,N_states)
|
||||
double precision, allocatable :: one_e_grad_2_dm_beta_at_r (n_points_final_grid,N_states)
|
||||
|
||||
|
||||
one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
|
||||
one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
|
||||
one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
|
||||
where r_i is the ith point of the grid and istate is the state number
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_sr_vc_alpha_pbe_w`
|
||||
* :c:data:`aos_vc_alpha_pbe_w`
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x_pbe`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
|
||||
|
||||
|
||||
input:
|
||||
|
||||
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
|
||||
output:
|
||||
|
||||
* dm_a = alpha density evaluated at r
|
||||
* dm_b = beta density evaluated at r
|
||||
* aos_array(i) = ao(i) evaluated at r
|
||||
* grad_dm_a(1) = X gradient of the alpha density evaluated in r
|
||||
* grad_dm_a(1) = X gradient of the beta density evaluated in r
|
||||
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_and_all_aos_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_and_all_aos_at_r(r,dm_a,dm_b,aos_array)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r
|
||||
output : dm_b = beta density evaluated at r
|
||||
output : aos_array(i) = ao(i) evaluated at r
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsymv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: dm_dft_alpha_beta_at_r:
|
||||
|
||||
|
||||
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine dm_dft_alpha_beta_at_r(r,dm_a,dm_b)
|
||||
|
||||
|
||||
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
|
||||
output : dm_a = alpha density evaluated at r(3)
|
||||
output : dm_b = beta density evaluated at r(3)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`one_e_dm_alpha_ao_for_dft`
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r`
|
||||
* :c:data:`one_e_dm_alpha_in_r`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1,36 +0,0 @@
|
||||
.. _module_dressing:
|
||||
|
||||
.. program:: dressing
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
dress_zmq
|
||||
=========
|
||||
|
||||
Module to facilitate the construction of modules using dressed
|
||||
Hamiltonians, parallelized with |ZeroMQ|.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: thresh_dressed_ci
|
||||
|
||||
Threshold on the convergence of the dressed |CI| energy
|
||||
|
||||
Default: 1.e-5
|
||||
|
||||
.. option:: n_it_max_dressed_ci
|
||||
|
||||
Maximum number of dressed |CI| iterations
|
||||
|
||||
Default: 10
|
||||
|
||||
.. option:: dress_relative_error
|
||||
|
||||
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
|
||||
|
||||
Default: 0.001
|
||||
@ -1,114 +0,0 @@
|
||||
.. _module_electrons:
|
||||
|
||||
.. program:: electrons
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
electrons
|
||||
=========
|
||||
|
||||
Describes the electrons. For the moment, only the number of alpha
|
||||
and beta electrons are provided by this module.
|
||||
|
||||
|
||||
Assumptions
|
||||
===========
|
||||
|
||||
* `elec_num` >= 0
|
||||
* `elec_alpha_num` >= 0
|
||||
* `elec_beta_num` >= 0
|
||||
* `elec_alpha_num` >= `elec_beta_num`
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: elec_alpha_num
|
||||
|
||||
Numbers of electrons alpha ("up")
|
||||
|
||||
|
||||
.. option:: elec_beta_num
|
||||
|
||||
Numbers of electrons beta ("down")
|
||||
|
||||
|
||||
.. option:: elec_num
|
||||
|
||||
Numbers total of electrons (alpha + beta)
|
||||
|
||||
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: elec_num
|
||||
|
||||
|
||||
File : :file:`electrons/electrons.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: elec_num
|
||||
integer, allocatable :: elec_num_tab (2)
|
||||
|
||||
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
* :c:data:`pt2_f`
|
||||
|
||||
|
||||
.. c:var:: elec_num_tab
|
||||
|
||||
|
||||
File : :file:`electrons/electrons.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: elec_num
|
||||
integer, allocatable :: elec_num_tab (2)
|
||||
|
||||
|
||||
Numbers of alpha ("up") , beta ("down") and total electrons
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`diagonal_h_matrix_on_psi_det`
|
||||
* :c:data:`psi_det_hii`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
* :c:data:`pt2_f`
|
||||
|
||||
@ -1,760 +0,0 @@
|
||||
.. _module_ezfio_files:
|
||||
|
||||
.. program:: ezfio_files
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===========
|
||||
ezfio_files
|
||||
===========
|
||||
|
||||
This modules essentially contains the name of the |EZFIO| directory in the
|
||||
:c:data:`ezfio_filename` variable. This is read as the first argument of the
|
||||
command-line, or as the :envvar:`QP_INPUT` environment variable.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ezfio_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/ezfio.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: ezfio_filename
|
||||
|
||||
|
||||
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
|
||||
variable if it is set, or as the 1st argument of the command line.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_initialized`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`ezfio_work_dir`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`qp_stop_filename`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
|
||||
.. c:var:: ezfio_work_dir
|
||||
|
||||
|
||||
File : :file:`ezfio_files/ezfio.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: ezfio_work_dir
|
||||
|
||||
|
||||
EZFIO/work/
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: file_lock
|
||||
|
||||
|
||||
File : :file:`ezfio_files/lock.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(omp_lock_kind) :: file_lock
|
||||
|
||||
|
||||
OpenMP Lock for I/O
|
||||
|
||||
|
||||
|
||||
.. c:var:: output_cpu_time_0
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: output_wall_time_0
|
||||
double precision :: output_cpu_time_0
|
||||
|
||||
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
|
||||
.. c:var:: output_wall_time_0
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: output_wall_time_0
|
||||
double precision :: output_cpu_time_0
|
||||
|
||||
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
|
||||
.. c:var:: qp_kill_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_filename
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
.. c:var:: qp_stop_variable
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(128) :: qp_stop_filename
|
||||
character*(128) :: qp_kill_filename
|
||||
integer :: qp_stop_variable
|
||||
|
||||
|
||||
Name of the file to check for qp stop
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: getunitandopen:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/get_unit_and_open.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function getUnitAndOpen(f,mode)
|
||||
|
||||
|
||||
:f:
|
||||
file name
|
||||
|
||||
:mode:
|
||||
'R' : READ, UNFORMATTED
|
||||
'W' : WRITE, UNFORMATTED
|
||||
'r' : READ, FORMATTED
|
||||
'w' : WRITE, FORMATTED
|
||||
'a' : APPEND, FORMATTED
|
||||
'x' : READ/WRITE, FORMATTED
|
||||
|
||||
|
||||
|
||||
.. c:function:: qp_stop:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/qp_stop.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical function qp_stop()
|
||||
|
||||
|
||||
Checks if the qp_stop command was invoked for the clean termination of the program
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`qp_stop_filename`
|
||||
|
||||
|
||||
.. c:function:: write_bool:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_bool(iunit,value,label)
|
||||
|
||||
|
||||
Write an logical value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: write_double:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_double(iunit,value,label)
|
||||
|
||||
|
||||
Write a double precision value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`psi_coef_max`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_slave_main`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
* :c:func:`zmq_pt2`
|
||||
* :c:func:`zmq_selection`
|
||||
|
||||
|
||||
.. c:function:: write_int:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_int(iunit,value,label)
|
||||
|
||||
|
||||
Write an integer value in output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:func:`remove_small_contributions`
|
||||
* :c:func:`save_wavefunction_general`
|
||||
* :c:func:`save_wavefunction_specified`
|
||||
* :c:func:`zmq_pt2`
|
||||
|
||||
|
||||
.. c:function:: write_time:
|
||||
|
||||
|
||||
File : :file:`ezfio_files/output.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_time(iunit)
|
||||
|
||||
|
||||
Write a time stamp in the output for chronological reconstruction
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`read_wf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`cpu_time`
|
||||
* :c:func:`print_memory_usage`
|
||||
* :c:func:`wall_time`
|
||||
|
||||
@ -1,160 +0,0 @@
|
||||
.. _module_fci:
|
||||
|
||||
.. program:: fci
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
fci
|
||||
===
|
||||
|
||||
|
||||
|CIPSI| algorithm in the full configuration interaction space.
|
||||
|
||||
|
||||
The user point of view
|
||||
----------------------
|
||||
|
||||
* :ref:`fci` performs |CIPSI| calculations using a stochastic scheme for both
|
||||
the selection and the |PT2| contribution,
|
||||
|
||||
* :ref:`pt2` computes the |PT2| contribution using the wave function stored in
|
||||
the |EZFIO| database.
|
||||
|
||||
|
||||
The main keywords/options for this module are:
|
||||
|
||||
* :option:`determinants n_det_max` : maximum number of Slater determinants in
|
||||
the |CIPSI| wave function. The :ref:`fci` program will stop when the size of
|
||||
the |CIPSI| wave function will exceed :option:`determinants n_det_max`.
|
||||
|
||||
* :option:`perturbation pt2_max` : absolute value of the |PT2| to stop the
|
||||
|CIPSI| calculation. Once the abs(|PT2|) :math:`<` :option:`perturbation pt2_max`,
|
||||
the |CIPSI| calculation stops.
|
||||
|
||||
* :option:`determinants n_states` : number of states to consider in the |CIPSI|
|
||||
calculation.
|
||||
|
||||
* :option:`determinants read_wf` : if |false|, starts with a |ROHF|-like
|
||||
determinant, if |true|, starts with the current wave function(s) stored in
|
||||
the |EZFIO| directory.
|
||||
|
||||
.. note::
|
||||
For a multi-state calculation, it is recommended to start with :ref:`cis`
|
||||
or :ref:`cisd` wave functions as a guess.
|
||||
|
||||
* :option:`determinants expected_s2` : expected value of |S^2| for the
|
||||
desired spin multiplicity.
|
||||
|
||||
* :option:`determinants s2_eig` : if |true|, systematically add all the
|
||||
determinants needed to have a pure value of |S^2|. Also, if |true|, it
|
||||
tracks only the states having the good :option:`determinants expected_s2`.
|
||||
|
||||
|
||||
|
||||
|
||||
The programmer's point of view
|
||||
------------------------------
|
||||
|
||||
This module was created with the :ref:`module_cipsi` module.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The documentation of the :ref:`module_cipsi` module.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Calculated Selected |FCI| energy
|
||||
|
||||
|
||||
.. option:: energy_pt2
|
||||
|
||||
Calculated |FCI| energy + |PT2|
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`fci`
|
||||
* :ref:`pt2`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: do_ddci
|
||||
|
||||
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
In the FCI case, all those are always false
|
||||
|
||||
|
||||
|
||||
.. c:var:: do_only_1h1p
|
||||
|
||||
|
||||
File : :file:`fci/class.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: do_only_1h1p
|
||||
logical :: do_ddci
|
||||
|
||||
|
||||
In the FCI case, all those are always false
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: save_energy:
|
||||
|
||||
|
||||
File : :file:`fci/save_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_energy(E,pt2)
|
||||
|
||||
|
||||
Saves the energy in |EZFIO|.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_fci_energy`
|
||||
* :c:func:`ezfio_set_fci_energy_pt2`
|
||||
|
||||
@ -1,19 +0,0 @@
|
||||
.. _module_generators_cas:
|
||||
|
||||
.. program:: generators_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
generators_cas
|
||||
==============
|
||||
|
||||
Module defining the generator determinants as those belonging to a |CAS|.
|
||||
The |MOs| belonging to the |CAS| are those which were set as active with
|
||||
the :ref:`qp_set_mo_class` command.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).
|
||||
|
||||
|
||||
|
||||
@ -1,295 +0,0 @@
|
||||
.. _module_generators_full:
|
||||
|
||||
.. program:: generators_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
generators_full
|
||||
===============
|
||||
|
||||
Module defining the generator determinants as all the determinants of the
|
||||
variational space.
|
||||
|
||||
This module is intended to be included in the :file:`NEED` file to define
|
||||
a full set of generators.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: degree_max_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: degree_max_generators
|
||||
|
||||
|
||||
Max degree of excitation (respect to HF) of the generators
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`hf_bitmask`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_det_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_det_generators
|
||||
|
||||
|
||||
For Single reference wave functions, the number of generators is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_j`
|
||||
* :c:data:`pt2_n_tasks`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_u`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_coef_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
|
||||
|
||||
.. c:var:: psi_coef_sorted_gen
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_det_generators
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`degree_max_generators`
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: psi_det_sorted_gen_order
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
|
||||
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
|
||||
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
|
||||
|
||||
|
||||
For Single reference wave functions, the generator is the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_f`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_w`
|
||||
|
||||
|
||||
.. c:var:: select_max
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: select_max (size_select_max)
|
||||
|
||||
|
||||
Memo to skip useless selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`size_select_max`
|
||||
|
||||
|
||||
|
||||
.. c:var:: size_select_max
|
||||
|
||||
|
||||
File : :file:`generators_full/generators.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: size_select_max
|
||||
|
||||
|
||||
Size of the select_max array
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`select_max`
|
||||
|
||||
@ -1,406 +0,0 @@
|
||||
.. _module_hartree_fock:
|
||||
|
||||
.. program:: hartree_fock
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
hartree_fock
|
||||
============
|
||||
|
||||
|
||||
The :ref:`scf` program performs *Restricted* Hartree-Fock
|
||||
calculations (the spatial part of the |MOs| is common for alpha and beta
|
||||
spinorbitals).
|
||||
|
||||
The Hartree-Fock algorithm is a |SCF| and therefore is based on the
|
||||
:ref:`module_scf_utils` module.
|
||||
|
||||
The Fock matrix is defined in :file:`fock_matrix_hf.irp.f`.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Energy HF
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_two_e_integral_alpha
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
|
||||
|
||||
.. c:var:: ao_two_e_integral_beta
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_two_e_integral_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_two_e_integral_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_coef_normalized_ordered_transp`
|
||||
* :c:data:`ao_expo_ordered_transp`
|
||||
* :c:data:`ao_integrals_map`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`n_pt_max_integrals`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
|
||||
|
||||
.. c:var:: extra_e_contrib_density
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: extra_e_contrib_density
|
||||
|
||||
|
||||
Extra contribution to the SCF energy coming from the density.
|
||||
|
||||
For a Hartree-Fock calculation: extra_e_contrib_density = 0
|
||||
|
||||
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_alpha
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao_beta
|
||||
|
||||
|
||||
File : :file:`hartree_fock/fock_matrix_hf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
Alpha Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: hf_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_one_electron_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: hf_two_electron_energy
|
||||
|
||||
|
||||
File : :file:`hartree_fock/hf_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: hf_energy
|
||||
double precision :: hf_two_electron_energy
|
||||
double precision :: hf_one_electron_energy
|
||||
|
||||
|
||||
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: create_guess:
|
||||
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine create_guess
|
||||
|
||||
|
||||
Create a MO guess if no MOs are present in the EZFIO directory
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_has_mo_basis_mo_coef`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
|
||||
.. c:function:: run:
|
||||
|
||||
|
||||
File : :file:`hartree_fock/scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine run
|
||||
|
||||
|
||||
Run SCF calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`pt2`
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_hartree_fock_energy`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
@ -1,204 +0,0 @@
|
||||
.. _module_iterations:
|
||||
|
||||
.. program:: iterations
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
iterations
|
||||
==========
|
||||
|
||||
Module which saves the computed energies for an extrapolation to
|
||||
the |FCI| limit.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: n_iter
|
||||
|
||||
Number of saved iterations
|
||||
|
||||
Default: 1
|
||||
|
||||
.. option:: n_det_iterations
|
||||
|
||||
Number of determinants at each iteration
|
||||
|
||||
|
||||
.. option:: energy_iterations
|
||||
|
||||
The variational energy at each iteration
|
||||
|
||||
|
||||
.. option:: pt2_iterations
|
||||
|
||||
The |PT2| correction at each iteration
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: extrapolated_energy
|
||||
|
||||
|
||||
File : :file:`iterations/iterations.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
|
||||
|
||||
|
||||
Extrapolated energy, using E_var = f(PT2) where PT2=0
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_iterations`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_iter
|
||||
|
||||
|
||||
File : :file:`iterations/io.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_iter
|
||||
|
||||
|
||||
number of iterations
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extrapolated_energy`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: print_extrapolated_energy:
|
||||
|
||||
|
||||
File : :file:`iterations/print_extrapolation.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_extrapolated_energy
|
||||
|
||||
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extrapolated_energy`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`n_iter`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
|
||||
.. c:function:: print_summary:
|
||||
|
||||
|
||||
File : :file:`iterations/print_summary.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
|
||||
|
||||
|
||||
Print the extrapolated energy in the output
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`s2_eig`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
|
||||
.. c:function:: save_iterations:
|
||||
|
||||
|
||||
File : :file:`iterations/iterations.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_iterations(e_, pt2_,n_)
|
||||
|
||||
|
||||
Update the energy in the EZFIO file.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`n_det_iterations`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_iterations_energy_iterations`
|
||||
* :c:func:`ezfio_set_iterations_n_det_iterations`
|
||||
* :c:func:`ezfio_set_iterations_n_iter`
|
||||
* :c:func:`ezfio_set_iterations_pt2_iterations`
|
||||
|
||||
@ -1,101 +0,0 @@
|
||||
.. _module_kohn_sham:
|
||||
|
||||
.. program:: kohn_sham
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
kohn_sham
|
||||
=========
|
||||
|
||||
|
||||
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals).
|
||||
|
||||
The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
|
||||
#. :option:`scf_utils thresh_scf`
|
||||
#. :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ks_energy
|
||||
|
||||
|
||||
File : :file:`ks_enery.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -1,468 +0,0 @@
|
||||
.. _module_kohn_sham_rs:
|
||||
|
||||
.. program:: kohn_sham_rs
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
kohn_sham_rs
|
||||
============
|
||||
|
||||
|
||||
The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
|
||||
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_ints mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
|
||||
|
||||
The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
|
||||
It performs the following actions:
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations
|
||||
|
||||
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
|
||||
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
|
||||
The main are:
|
||||
# :option:`scf_utils thresh_scf`
|
||||
# :option:`scf_utils level_shift`
|
||||
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Energy range separated hybrid
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`rs_ks_scf`
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_potential_alpha_xc
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: ao_potential_beta_xc
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
|
||||
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`potential_x_alpha_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: e_correlation_dft
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: e_correlation_dft
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_x`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: e_exchange_dft
|
||||
|
||||
|
||||
File : :file:`pot_functionals.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: e_exchange_dft
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`energy_x`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`rs_ks_energy`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_alpha_no_xc_ao
|
||||
|
||||
|
||||
File : :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_beta_no_xc_ao
|
||||
|
||||
|
||||
File : :file:`fock_matrix_rs_ks.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
|
||||
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Mono electronic an Coulomb matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: one_e_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: rs_ks_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: trace_potential_xc
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
.. c:var:: two_e_energy
|
||||
|
||||
|
||||
File : :file:`rs_ks_energy.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: rs_ks_energy
|
||||
double precision :: two_e_energy
|
||||
double precision :: one_e_energy
|
||||
double precision :: fock_matrix_energy
|
||||
double precision :: trace_potential_xc
|
||||
|
||||
|
||||
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`ao_potential_alpha_xc`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`e_correlation_dft`
|
||||
* :c:data:`e_exchange_dft`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: check_coherence_functional:
|
||||
|
||||
|
||||
File : :file:`rs_ks_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine check_coherence_functional
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`exchange_functional`
|
||||
* :c:data:`correlation_functional`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`rs_ks_scf`
|
||||
|
||||
@ -1,815 +0,0 @@
|
||||
.. _module_mo_basis:
|
||||
|
||||
.. program:: mo_basis
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_basis
|
||||
========
|
||||
|
||||
Molecular orbitals are expressed as
|
||||
|
||||
.. math::
|
||||
|
||||
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
|
||||
|
||||
|
||||
where :math:`\chi_k` are *normalized* atomic basis functions.
|
||||
|
||||
The current set of |MOs| has a label `mo_label`.
|
||||
When the orbitals are modified, the label should also be updated to keep
|
||||
everything consistent.
|
||||
|
||||
When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
|
||||
is copied in the :file:`save` directory, named by the current `mo_label`. All
|
||||
this is done with the script named :file:`save_current_mos.sh` in the
|
||||
:file:`$QP_ROOT/scripts` directory.
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_num
|
||||
|
||||
Total number of |MOs|
|
||||
|
||||
|
||||
.. option:: mo_coef
|
||||
|
||||
Coefficient of the i-th |AO| on the j-th |MO|
|
||||
|
||||
|
||||
.. option:: mo_label
|
||||
|
||||
Label characterizing the MOS (Local, Canonical, Natural, *etc*)
|
||||
|
||||
|
||||
.. option:: mo_occ
|
||||
|
||||
|MO| occupation numbers
|
||||
|
||||
|
||||
.. option:: mo_class
|
||||
|
||||
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
|
||||
|
||||
|
||||
.. option:: ao_md5
|
||||
|
||||
MD5 checksum characterizing the |AO| basis set.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mo_coef
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef (ao_num,mo_num)
|
||||
|
||||
|
||||
Molecular orbital coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
|
||||
|
||||
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`mo_coef_in_ao_ortho_basis`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_spin_density_ao`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
.. c:var:: mo_coef_begin_iteration
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_num)
|
||||
|
||||
|
||||
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
|
||||
|
||||
Usefull to track some orbitals
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_in_ao_ortho_basis
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_num)
|
||||
|
||||
|
||||
|MO| coefficients in orthogonalized |AO| basis
|
||||
|
||||
:math:`C^{-1}.C_{mo}`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef_inv`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_coef_transp
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_coef_transp (mo_num,ao_num)
|
||||
|
||||
|
||||
|MO| coefficients on |AO| basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
|
||||
|
||||
.. c:var:: mo_label
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(64) :: mo_label
|
||||
|
||||
|
||||
|MO| coefficients on |AO| basis set
|
||||
|
||||
mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
|
||||
|
||||
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
|
||||
|
||||
.. c:var:: mo_num
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mo_num
|
||||
|
||||
|
||||
Number of MOs
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_canonical_nucl_elec_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`core_fock_operator`
|
||||
* :c:data:`core_fock_operator_erf`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||||
* :c:data:`fock_wee_closed_shell`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`full_ijkl_bitmask`
|
||||
* :c:data:`int_erf_3_index`
|
||||
* :c:data:`list_core_inact_act`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef_in_ao_ortho_basis`
|
||||
* :c:data:`mo_coef_transp`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_cache_min`
|
||||
* :c:data:`mo_integrals_erf_cache_min`
|
||||
* :c:data:`mo_integrals_erf_map`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
* :c:data:`mo_two_e_int_erf_jj`
|
||||
* :c:data:`mo_two_e_int_erf_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integral_jj_from_ao`
|
||||
* :c:data:`mo_two_e_integrals_erf_in_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mo_two_e_integrals_jj`
|
||||
* :c:data:`mo_two_e_integrals_vv_from_ao`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`one_e_dm_ao_alpha`
|
||||
* :c:data:`one_e_dm_dagger_mo_spin_index`
|
||||
* :c:data:`one_e_dm_mo`
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
* :c:data:`one_e_dm_mo_alpha_average`
|
||||
* :c:data:`one_e_dm_mo_diff`
|
||||
* :c:data:`one_e_dm_mo_spin_index`
|
||||
* :c:data:`one_e_spin_density_ao`
|
||||
* :c:data:`one_e_spin_density_mo`
|
||||
* :c:data:`psi_energy_h_core`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`singles_alpha_csc_idx`
|
||||
* :c:data:`singles_beta_csc_idx`
|
||||
|
||||
|
||||
.. c:var:: mo_occ
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_occ (mo_num)
|
||||
|
||||
|
||||
|MO| occupation numbers
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: ao_ortho_cano_to_ao:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
|
||||
|
||||
|
||||
Transform A from the |AO| basis to the orthogonal |AO| basis
|
||||
|
||||
$C^{-1}.A_{ao}.C^{\dagger-1}$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef_inv`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: ao_to_mo:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
|
||||
|
||||
|
||||
Transform A from the |AO| basis to the |MO| basis
|
||||
|
||||
$C^\dagger.A_{ao}.C$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`mo_dipole_x`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_integrals_n_e_per_atom`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`mo_spread_x`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_and_lapl_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_and_grad_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
|
||||
|
||||
.. c:function:: give_all_mos_at_r:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos_in_r.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine give_all_mos_at_r(r,mos_array)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef_transp`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemv`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
|
||||
|
||||
.. c:function:: initialize_mo_coef_begin_iteration:
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine initialize_mo_coef_begin_iteration
|
||||
|
||||
|
||||
|
||||
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
|
||||
.. c:function:: mix_mo_jk:
|
||||
|
||||
|
||||
File : :file:`mo_basis/mos.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mix_mo_jk(j,k)
|
||||
|
||||
|
||||
Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
|
||||
|
||||
* $+ = \frac{1}{\sqrt{2}} ( | j\rangle + | k\rangle)$
|
||||
|
||||
* $- = \frac{1}{\sqrt{2}} ( | j\rangle - | k\rangle)$
|
||||
|
||||
by convention, the '+' |MO| is in the lowest index (min(j,k))
|
||||
by convention, the '-' |MO| is in the highest index (max(j,k))
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: mo_as_eigvectors_of_mo_matrix:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_guess`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`lapack_diag`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`set_natural_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`write_time`
|
||||
|
||||
|
||||
.. c:function:: reorder_core_orb:
|
||||
|
||||
|
||||
File : :file:`mo_basis/track_orb.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine reorder_core_orb
|
||||
|
||||
|
||||
routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef_begin_iteration`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`list_inact`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dsort`
|
||||
|
||||
|
||||
.. c:function:: save_mos:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_mos
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_ortho_mos`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_mo_basis_ao_md5`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_coef`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_label`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_num`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_occ`
|
||||
* :c:func:`system`
|
||||
|
||||
|
||||
.. c:function:: save_mos_truncated:
|
||||
|
||||
|
||||
File : :file:`mo_basis/utils.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine save_mos_truncated(n)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_mo_basis_ao_md5`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_coef`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_label`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_num`
|
||||
* :c:func:`ezfio_set_mo_basis_mo_occ`
|
||||
* :c:func:`system`
|
||||
|
||||
@ -1,160 +0,0 @@
|
||||
.. _module_mo_guess:
|
||||
|
||||
.. program:: mo_guess
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
========
|
||||
mo_guess
|
||||
========
|
||||
|
||||
Guess for |MOs|.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: ao_ortho_canonical_nucl_elec_integrals
|
||||
|
||||
|
||||
File : :file:`mo_guess/pot_mo_ortho_canonical_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_canonical_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_coef
|
||||
|
||||
|
||||
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
|
||||
|
||||
|
||||
matrix of the coefficients of the mos generated by the
|
||||
orthonormalization by the S^{-1/2} canonical transformation of the aos
|
||||
ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
|
||||
* :c:data:`ao_ortho_lowdin_overlap`
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_nucl_elec_integrals
|
||||
|
||||
|
||||
File : :file:`mo_guess/pot_mo_ortho_lowdin_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: ao_ortho_lowdin_overlap
|
||||
|
||||
|
||||
File : :file:`mo_guess/mo_ortho_lowdin.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
|
||||
|
||||
|
||||
overlap matrix of the ao_ortho_lowdin
|
||||
supposed to be the Identity
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_ortho_lowdin_coef`
|
||||
* :c:data:`ao_overlap`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: hcore_guess:
|
||||
|
||||
|
||||
File : :file:`mo_guess/h_core_guess_routine.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine hcore_guess
|
||||
|
||||
|
||||
Produce `H_core` MO orbital
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
@ -1,571 +0,0 @@
|
||||
.. _module_mo_one_e_ints:
|
||||
|
||||
.. program:: mo_one_e_ints
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==================
|
||||
mo_one_e_integrals
|
||||
==================
|
||||
|
||||
All the one-electron integrals in |MO| basis are defined here.
|
||||
|
||||
The most important providers for usual quantum-chemistry calculation are:
|
||||
|
||||
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
|
||||
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
|
||||
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
|
||||
|
||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: mo_integrals_e_n
|
||||
|
||||
Nucleus-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_e_n
|
||||
|
||||
Read/Write |MO| electron-nucleus attraction integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_integrals_kinetic
|
||||
|
||||
Kinetic energy integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_kinetic
|
||||
|
||||
Read/Write |MO| one-electron kinetic integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_integrals_pseudo
|
||||
|
||||
Pseudopotential integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_integrals_pseudo
|
||||
|
||||
Read/Write |MO| pseudopotential integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: mo_one_e_integrals
|
||||
|
||||
One-electron integrals in |MO| basis set
|
||||
|
||||
|
||||
.. option:: io_mo_one_e_integrals
|
||||
|
||||
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mo_dipole_x
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_y
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_dipole_z
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_dipole_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_dipole_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x MO_j
|
||||
array of the integrals of MO_i * y MO_j
|
||||
array of the integrals of MO_i * z MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_integrals_n_e (mo_num,mo_num)
|
||||
|
||||
|
||||
Nucleus-electron interaction on the |MO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_e_n`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_integrals_n_e_per_atom
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_integrals_n_e_per_atom (mo_num,mo_num,nucl_num)
|
||||
|
||||
|
||||
mo_integrals_n_e_per_atom(i,j,k) =
|
||||
:math:`\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle` .
|
||||
where R_k is the coordinate of the k-th nucleus.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_integrals_n_e_per_atom`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_kinetic_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/kin_mo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_kinetic_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
Kinetic energy integrals in the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_kinetic_integrals`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_kinetic`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_one_e_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/mo_one_e_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_one_e_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the mono electronic hamiltonian on the MOs basis :
|
||||
sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`mo_integrals_n_e`
|
||||
* :c:data:`mo_kinetic_integrals`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_pseudo_integrals`
|
||||
* :c:data:`read_mo_one_e_integrals`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`core_energy`
|
||||
* :c:data:`core_energy_erf`
|
||||
* :c:data:`fock_operator_closed_shell_ref_bitmask`
|
||||
* :c:data:`psi_energy_h_core`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
.. c:var:: mo_overlap
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/mo_overlap.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_overlap (mo_num,mo_num)
|
||||
|
||||
|
||||
Provider to check that the MOs are indeed orthonormal.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_pseudo_integrals
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/pot_mo_pseudo_ints.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_pseudo_integrals (mo_num,mo_num)
|
||||
|
||||
|
||||
Pseudopotential integrals in |MO| basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_pseudo_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`read_mo_integrals_pseudo`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_one_e_integrals`
|
||||
|
||||
|
||||
.. c:var:: mo_spread_x
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_y
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: mo_spread_z
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/spread_dipole_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: mo_spread_x (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_y (mo_num,mo_num)
|
||||
double precision, allocatable :: mo_spread_z (mo_num,mo_num)
|
||||
|
||||
|
||||
array of the integrals of MO_i * x^2 MO_j
|
||||
array of the integrals of MO_i * y^2 MO_j
|
||||
array of the integrals of MO_i * z^2 MO_j
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: s_mo_coef
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: s_mo_coef (ao_num,mo_num)
|
||||
|
||||
|
||||
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: mo_to_ao:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
|
||||
|
||||
Transform A from the MO basis to the AO basis
|
||||
|
||||
$(S.C).A_{mo}.(S.C)^\dagger$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`s_mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: mo_to_ao_no_overlap:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/ao_to_mo.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mo_to_ao_no_overlap(A_mo,LDA_mo,A_ao,LDA_ao)
|
||||
|
||||
|
||||
$C.A_{mo}.C^\dagger$
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
|
||||
|
||||
.. c:function:: orthonormalize_mos:
|
||||
|
||||
|
||||
File : :file:`mo_one_e_ints/orthonormalize.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine orthonormalize_mos
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`mo_overlap`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ortho_lowdin`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_label`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,291 +0,0 @@
|
||||
.. _module_mpi:
|
||||
|
||||
.. program:: mpi
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===
|
||||
mpi
|
||||
===
|
||||
|
||||
Contains all the functions and providers for parallelization with |MPI|.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: mpi_initialized
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: mpi_initialized
|
||||
|
||||
|
||||
Always true. Initialized MPI
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
|
||||
.. c:var:: mpi_master
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
logical :: mpi_master
|
||||
|
||||
|
||||
If true, rank is zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_rank`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_cartesian`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`ao_integrals_threshold`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_power`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`cas_bitmask`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
* :c:data:`data_energy_proj`
|
||||
* :c:data:`data_energy_var`
|
||||
* :c:data:`data_one_e_dm_alpha_mo`
|
||||
* :c:data:`data_one_e_dm_beta_mo`
|
||||
* :c:data:`davidson_sze_max`
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`disk_based_davidson`
|
||||
* :c:data:`distributed_davidson`
|
||||
* :c:data:`do_direct_integrals`
|
||||
* :c:data:`do_pseudo`
|
||||
* :c:data:`do_pt2`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`generators_bitmask`
|
||||
* :c:data:`generators_bitmask_restart`
|
||||
* :c:data:`io_ao_integrals_e_n`
|
||||
* :c:data:`io_ao_integrals_kinetic`
|
||||
* :c:data:`io_ao_integrals_overlap`
|
||||
* :c:data:`io_ao_integrals_pseudo`
|
||||
* :c:data:`io_ao_one_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals`
|
||||
* :c:data:`io_ao_two_e_integrals_erf`
|
||||
* :c:data:`io_mo_integrals_e_n`
|
||||
* :c:data:`io_mo_integrals_kinetic`
|
||||
* :c:data:`io_mo_integrals_pseudo`
|
||||
* :c:data:`io_mo_one_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals`
|
||||
* :c:data:`io_mo_two_e_integrals_erf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_class`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_guess_type`
|
||||
* :c:data:`mo_integrals_threshold`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`mu_erf`
|
||||
* :c:data:`n_cas_bitmask`
|
||||
* :c:data:`n_core_orb`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_det_iterations`
|
||||
* :c:data:`n_det_max`
|
||||
* :c:data:`n_det_max_full`
|
||||
* :c:data:`n_det_print_wf`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_generators_bitmask`
|
||||
* :c:data:`n_generators_bitmask_restart`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`n_iter`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_states_diag`
|
||||
* :c:data:`no_ivvv_integrals`
|
||||
* :c:data:`no_vvv_integrals`
|
||||
* :c:data:`no_vvvv_integrals`
|
||||
* :c:data:`nthreads_davidson`
|
||||
* :c:data:`nthreads_pt2`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_charge_remove`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`only_expected_s2`
|
||||
* :c:data:`pseudo_dz_k`
|
||||
* :c:data:`pseudo_dz_kl`
|
||||
* :c:data:`pseudo_grid_rmax`
|
||||
* :c:data:`pseudo_grid_size`
|
||||
* :c:data:`pseudo_klocmax`
|
||||
* :c:data:`pseudo_kmax`
|
||||
* :c:data:`pseudo_lmax`
|
||||
* :c:data:`pseudo_n_k`
|
||||
* :c:data:`pseudo_n_kl`
|
||||
* :c:data:`pseudo_v_k`
|
||||
* :c:data:`pseudo_v_kl`
|
||||
* :c:data:`psi_cas`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_coef_max`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_alpha_unique`
|
||||
* :c:data:`psi_det_beta_unique`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_iterations`
|
||||
* :c:data:`pt2_max`
|
||||
* :c:data:`pt2_n_teeth`
|
||||
* :c:data:`pt2_relative_error`
|
||||
* :c:data:`qp_max_mem`
|
||||
* :c:data:`read_wf`
|
||||
* :c:data:`s2_eig`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`state_following`
|
||||
* :c:data:`target_energy`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_davidson`
|
||||
* :c:data:`threshold_diis`
|
||||
* :c:data:`threshold_generators`
|
||||
* :c:data:`used_weight`
|
||||
|
||||
|
||||
.. c:var:: mpi_rank
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mpi_rank
|
||||
integer :: mpi_size
|
||||
|
||||
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:var:: mpi_size
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: mpi_rank
|
||||
integer :: mpi_size
|
||||
|
||||
|
||||
Rank of MPI process and number of MPI processes
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: broadcast_chunks_double:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_double(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_integer(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: broadcast_chunks_integer8:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f_template_97`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine broadcast_chunks_integer8(A, LDA)
|
||||
|
||||
|
||||
Broadcast with chunks of ~2GB
|
||||
|
||||
|
||||
.. c:function:: mpi_print:
|
||||
|
||||
|
||||
File : :file:`mpi/mpi.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine mpi_print(string)
|
||||
|
||||
|
||||
Print string to stdout if the MPI rank is zero.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run_slave_main`
|
||||
|
||||
@ -1,666 +0,0 @@
|
||||
.. _module_nuclei:
|
||||
|
||||
.. program:: nuclei
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
nuclei
|
||||
======
|
||||
|
||||
This module contains data relative to the nuclei (coordinates, charge,
|
||||
nuclear repulsion energy, etc).
|
||||
The coordinates are expressed in atomic units.
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_num
|
||||
|
||||
Number of nuclei
|
||||
|
||||
|
||||
.. option:: nucl_label
|
||||
|
||||
Nuclear labels
|
||||
|
||||
|
||||
.. option:: nucl_charge
|
||||
|
||||
Nuclear charges
|
||||
|
||||
|
||||
.. option:: nucl_coord
|
||||
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
|
||||
.. option:: disk_access_nuclear_repulsion
|
||||
|
||||
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
|
||||
|
||||
Default: None
|
||||
|
||||
.. option:: nuclear_repulsion
|
||||
|
||||
Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: center_of_mass
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: center_of_mass (3)
|
||||
|
||||
|
||||
Center of mass of the molecule
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: element_mass
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(4), allocatable :: element_name (0:127)
|
||||
double precision, allocatable :: element_mass (0:127)
|
||||
|
||||
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: element_name
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*(4), allocatable :: element_name (0:127)
|
||||
double precision, allocatable :: element_mass (0:127)
|
||||
|
||||
|
||||
Array of the name of element, sorted by nuclear charge (integer)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor (3,3)
|
||||
|
||||
|
||||
Inertia tensor
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor_eigenvectors`
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvalues
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
|
||||
double precision, allocatable :: inertia_tensor_eigenvalues (3)
|
||||
|
||||
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inertia_tensor_eigenvectors
|
||||
|
||||
|
||||
File : :file:`nuclei/inertia.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
|
||||
double precision, allocatable :: inertia_tensor_eigenvalues (3)
|
||||
|
||||
|
||||
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`inertia_tensor`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_coord
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_coord (nucl_num,3)
|
||||
|
||||
|
||||
Nuclear coordinates in the format (:, {x,y,z})
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ezfio_filename`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_label`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_deriv2_x`
|
||||
* :c:data:`ao_deriv_1_x`
|
||||
* :c:data:`ao_dipole_x`
|
||||
* :c:data:`ao_integrals_n_e`
|
||||
* :c:data:`ao_integrals_n_e_per_atom`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`ao_overlap_abs`
|
||||
* :c:data:`ao_pseudo_integrals_local`
|
||||
* :c:data:`ao_pseudo_integrals_non_local`
|
||||
* :c:data:`ao_spread_x`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`ao_two_e_integral_erf_schwartz`
|
||||
* :c:data:`ao_two_e_integral_schwartz`
|
||||
* :c:data:`ao_two_e_integrals_erf_in_map`
|
||||
* :c:data:`ao_two_e_integrals_in_map`
|
||||
* :c:data:`center_of_mass`
|
||||
* :c:data:`inertia_tensor`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_2`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
|
||||
|
||||
.. c:var:: nucl_coord_transp
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_coord_transp (3,nucl_num)
|
||||
|
||||
|
||||
Transposed array of nucl_coord
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_2
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_inv
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num)
|
||||
|
||||
|
||||
Inverse of the distance between nucleus I and nucleus J
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_2`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_x
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_y
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nucl_dist_vec_z
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
|
||||
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
|
||||
|
||||
|
||||
nucl_dist : Nucleus-nucleus distances
|
||||
nucl_dist_2 : Nucleus-nucleus distances squared
|
||||
nucl_dist_vec : Nucleus-nucleus distances vectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_dist_inv`
|
||||
|
||||
|
||||
.. c:var:: nuclear_repulsion
|
||||
|
||||
|
||||
File : :file:`nuclei/nuclei.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: nuclear_repulsion
|
||||
|
||||
|
||||
Nuclear repulsion energy
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`disk_access_nuclear_repulsion`
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`output_wall_time_0`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`core_energy`
|
||||
* :c:data:`core_energy_erf`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`psi_energy_with_nucl_rep`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii (100)
|
||||
|
||||
|
||||
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
|
||||
execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii_per_atom`
|
||||
* :c:data:`slater_bragg_radii_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_per_atom (nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_type_inter_distance`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_per_atom_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_per_atom_ua (nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_radii_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_radii_ua (100)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`slater_bragg_radii_per_atom_ua`
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_type_inter_distance (nucl_num,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_per_atom`
|
||||
|
||||
|
||||
|
||||
.. c:var:: slater_bragg_type_inter_distance_ua
|
||||
|
||||
|
||||
File : :file:`nuclei/atomic_radii.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: slater_bragg_type_inter_distance_ua (nucl_num,nucl_num)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_radii_per_atom_ua`
|
||||
|
||||
|
||||
@ -1,998 +0,0 @@
|
||||
.. _module_perturbation:
|
||||
|
||||
.. program:: perturbation
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
perturbation
|
||||
============
|
||||
|
||||
|
||||
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
|
||||
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
|
||||
The arguments of the `pt2_` are always:
|
||||
|
||||
.. code-block:: fortran
|
||||
|
||||
subroutine pt2_...( &
|
||||
psi_ref, &
|
||||
psi_ref_coefs, &
|
||||
E_refs, &
|
||||
det_pert, &
|
||||
c_pert, &
|
||||
e_2_pert, &
|
||||
H_pert_diag, &
|
||||
Nint, &
|
||||
Ndet, &
|
||||
N_st )
|
||||
|
||||
|
||||
integer , intent(in) :: Nint,Ndet,N_st
|
||||
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
|
||||
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
|
||||
double precision , intent(in) :: E_refs(N_st)
|
||||
integer(bit_kind), intent(in) :: det_pert(Nint,2)
|
||||
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
|
||||
|
||||
|
||||
`psi_ref`
|
||||
bitstring of the determinants present in the various `N_st` states
|
||||
|
||||
`psi_ref_coefs`
|
||||
coefficients of the determinants on the various `N_st` states
|
||||
|
||||
`E_refs`
|
||||
Energy of the various `N_st` states
|
||||
|
||||
`det_pert`
|
||||
Perturber determinant
|
||||
|
||||
`c_pert`
|
||||
Perturbative coefficients for the various states
|
||||
|
||||
`e_2_pert`
|
||||
Perturbative energetic contribution for the various states
|
||||
|
||||
`H_pert_diag`
|
||||
Diagonal |H| matrix element of the perturber
|
||||
|
||||
`Nint`
|
||||
Should be equal to `N_int`
|
||||
|
||||
`Ndet`
|
||||
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
|
||||
|
||||
`N_st`
|
||||
Number of states
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: do_pt2
|
||||
|
||||
If `True`, compute the |PT2| contribution
|
||||
|
||||
Default: True
|
||||
|
||||
.. option:: pt2_max
|
||||
|
||||
The selection process stops when the largest |PT2| (for all the state) is lower
|
||||
|
||||
than `pt2_max` in absolute value
|
||||
|
||||
Default: 0.0001
|
||||
|
||||
.. option:: pt2_relative_error
|
||||
|
||||
Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
|
||||
|
||||
Default: 0.002
|
||||
|
||||
.. option:: correlation_energy_ratio_max
|
||||
|
||||
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
|
||||
|
||||
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
|
||||
|
||||
Default: 1.00
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: h0_type
|
||||
|
||||
|
||||
File : :file:`perturbation/h0_type.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
character*32 :: h0_type
|
||||
|
||||
|
||||
Type of zeroth-order Hamiltonian
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`s2_eig`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
|
||||
|
||||
.. c:var:: max_exc_pert
|
||||
|
||||
|
||||
File : :file:`perturbation/exc_max.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: max_exc_pert
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_factor
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: selection_criterion_min
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: selection_criterion
|
||||
double precision :: selection_criterion_min
|
||||
double precision :: selection_criterion_factor
|
||||
|
||||
|
||||
Threshold to select determinants. Set by selection routines.
|
||||
|
||||
|
||||
|
||||
.. c:var:: var_pt2_ratio
|
||||
|
||||
|
||||
File : :file:`perturbation/var_pt2_ratio_provider.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: var_pt2_ratio
|
||||
|
||||
|
||||
The selection process stops when the energy ratio variational/(variational+PT2)
|
||||
is equal to var_pt2_ratio
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`correlation_energy_ratio_max`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: fill_h_apply_buffer_selection:
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, N_st,Nint,iproc,select_max_out)
|
||||
|
||||
|
||||
Fill the H_apply buffer with determiants for the selection
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`h_apply_buffer_allocated`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_int`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`omp_set_lock`
|
||||
* :c:func:`omp_unset_lock`
|
||||
* :c:func:`resize_h_apply_buffer`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_dummy`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_by_mono_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_det_generators`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`pt2_qdpt`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``dummy`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_dummy`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
|
||||
|
||||
.. c:function:: perturb_buffer_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/perturbation.irp.f_shell_13`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
|
||||
|
||||
|
||||
Apply pertubration ``qdpt`` to the buffer of determinants generated in the H_apply
|
||||
routine.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_det_generators`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`pt2_qdpt`
|
||||
|
||||
|
||||
.. c:function:: pt2_dummy:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Dummy perturbation to add all connected determinants.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_dummy`
|
||||
* :c:func:`perturb_buffer_dummy`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Compute the standard Epstein-Nesbet perturbative first order coefficient and
|
||||
second order energetic contribution for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{ E_n - \langle \alpha|H|\alpha \rangle }$.
|
||||
|
||||
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{ E_n - \langle \alpha|H|\alpha \rangle }$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
for the various N_st states.
|
||||
|
||||
`e_2_pert(i)` = $\frac{1}{2} ( \langle \alpha|H|\alpha \rangle - E_n) - \sqrt{ (\langle \alpha|H|\alpha \rangle - E_n)^2 + 4 \langle i|H|\alpha \rangle^2 }$.
|
||||
|
||||
`c_pert(i)` = `e_2_pert(i)` $\times \frac{1}{ \langle i|H|\alpha \rangle}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi`
|
||||
|
||||
|
||||
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
|
||||
|
||||
for the various N_st states.
|
||||
|
||||
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
|
||||
|
||||
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`i_h_psi`
|
||||
|
||||
|
||||
.. c:function:: pt2_moller_plesset:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the standard Moller-Plesset perturbative first order coefficient and second
|
||||
order energetic contribution for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\text{difference of orbital energies}}$.
|
||||
|
||||
`e_2_pert(i)` = $\frac{\langle i|H|\alpha \rangle^2}{\text{difference of orbital energies}}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`get_excitation`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: pt2_qdpt:
|
||||
|
||||
|
||||
File : :file:`perturbation/pt2_equations.irp.f_template_305`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
|
||||
|
||||
|
||||
Computes the QDPT first order coefficient and second order energetic contribution
|
||||
for the various N_st states.
|
||||
|
||||
`c_pert(i)` = $\frac{\langle i|H|\alpha \rangle}{\langle i|H|i \rangle - \langle \alpha|H|\alpha \rangle}$.
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`get_excitation_degree`
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
|
||||
|
||||
.. c:function:: remove_small_contributions:
|
||||
|
||||
|
||||
File : :file:`perturbation/selection.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine remove_small_contributions
|
||||
|
||||
|
||||
Remove determinants with small contributions. N_states is assumed to be
|
||||
provided.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`selection_criterion`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_sorted`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`diagonalize_ci`
|
||||
* :c:func:`i_h_psi`
|
||||
* :c:func:`write_int`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`ci_energy`
|
||||
* :c:data:`ci_electronic_energy`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`psi_coef`
|
||||
* :c:data:`psi_det`
|
||||
|
||||
@ -1,94 +0,0 @@
|
||||
.. _module_pseudo:
|
||||
|
||||
.. program:: pseudo
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
======
|
||||
pseudo
|
||||
======
|
||||
|
||||
This module defines the |EZFIO| parameters of the effective core potentials.
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: nucl_charge_remove
|
||||
|
||||
Nuclear charges removed per atom
|
||||
|
||||
|
||||
.. option:: pseudo_klocmax
|
||||
|
||||
Maximum value of k for the local component
|
||||
|
||||
|
||||
.. option:: pseudo_n_k
|
||||
|
||||
Number of gaussians in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_v_k
|
||||
|
||||
Coefficients in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_dz_k
|
||||
|
||||
Exponents in the local component
|
||||
|
||||
|
||||
.. option:: pseudo_lmax
|
||||
|
||||
Maximum angular momentum
|
||||
|
||||
|
||||
.. option:: pseudo_kmax
|
||||
|
||||
Maximum number of functions in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_n_kl
|
||||
|
||||
Number of functions in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_v_kl
|
||||
|
||||
Coefficients in the non-local component
|
||||
|
||||
|
||||
.. option:: pseudo_dz_kl
|
||||
|
||||
Exponents in the non-local component
|
||||
|
||||
|
||||
.. option:: do_pseudo
|
||||
|
||||
If `True`, pseudo-potentials are used.
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: pseudo_grid_size
|
||||
|
||||
Nb of points of the grid for the QMC interfaces
|
||||
|
||||
Default: 1000
|
||||
|
||||
.. option:: pseudo_grid_rmax
|
||||
|
||||
R_max of the QMC grid
|
||||
|
||||
Default: 10.0
|
||||
|
||||
.. option:: ao_pseudo_grid
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
|
||||
.. option:: mo_pseudo_grid
|
||||
|
||||
Grid for the QMC interface
|
||||
|
||||
@ -1,14 +0,0 @@
|
||||
.. _module_psiref_cas:
|
||||
|
||||
.. program:: psiref_cas
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==========
|
||||
psiref_cas
|
||||
==========
|
||||
|
||||
Reference wave function is defined as a |CAS| wave function.
|
||||
This module is required for |CAS-SD|, |MRPT| or |MRCC|.
|
||||
|
||||
|
||||
@ -1,16 +0,0 @@
|
||||
.. _module_psiref_utils:
|
||||
|
||||
.. program:: psiref_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
============
|
||||
psiref_utils
|
||||
============
|
||||
|
||||
|
||||
Utilities related to the use of a reference wave function. This module
|
||||
needs to be loaded with any `psi_ref_*` module.
|
||||
|
||||
|
||||
|
||||
@ -1,795 +0,0 @@
|
||||
.. _module_scf_utils:
|
||||
|
||||
.. program:: scf_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=========
|
||||
scf_utils
|
||||
=========
|
||||
|
||||
|
||||
|
||||
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
|
||||
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
|
||||
|
||||
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
|
||||
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
|
||||
|
||||
All SCF programs perform the following actions:
|
||||
|
||||
|
||||
#. Compute/Read all the one- and two-electron integrals, and store them in memory
|
||||
|
||||
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
|
||||
will read them as initial guess. Otherwise, it will create a guess.
|
||||
#. Perform the |SCF| iterations based on the definition of the Fock matrix
|
||||
|
||||
|
||||
The main keywords/options are:
|
||||
|
||||
* :option:`scf_utils thresh_scf`
|
||||
* :option:`scf_utils level_shift`
|
||||
|
||||
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
|
||||
crashes for any unexpected reason, the calculation can be restarted by running again
|
||||
the |SCF| with the same |EZFIO| database.
|
||||
|
||||
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
|
||||
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
|
||||
|
||||
To start a calculation from scratch, the simplest way is to remove the
|
||||
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
|
||||
|
||||
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
|
||||
.. _level-shifting: https://doi.org/10.1002/qua.560070407
|
||||
|
||||
|
||||
|
||||
|
||||
EZFIO parameters
|
||||
----------------
|
||||
|
||||
.. option:: max_dim_diis
|
||||
|
||||
Maximum size of the DIIS extrapolation procedure
|
||||
|
||||
Default: 15
|
||||
|
||||
.. option:: threshold_diis
|
||||
|
||||
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
|
||||
|
||||
Default: 0.
|
||||
|
||||
.. option:: thresh_scf
|
||||
|
||||
Threshold on the convergence of the Hartree Fock energy.
|
||||
|
||||
Default: 1.e-10
|
||||
|
||||
.. option:: n_it_scf_max
|
||||
|
||||
Maximum number of SCF iterations
|
||||
|
||||
Default: 500
|
||||
|
||||
.. option:: level_shift
|
||||
|
||||
Energy shift on the virtual MOs to improve SCF convergence
|
||||
|
||||
Default: 0.
|
||||
|
||||
.. option:: scf_algorithm
|
||||
|
||||
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
|
||||
|
||||
Default: DIIS
|
||||
|
||||
.. option:: mo_guess_type
|
||||
|
||||
Initial MO guess. Can be [ Huckel | HCore ]
|
||||
|
||||
Default: Huckel
|
||||
|
||||
.. option:: energy
|
||||
|
||||
Calculated HF energy
|
||||
|
||||
|
||||
.. option:: frozen_orb_scf
|
||||
|
||||
If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||
|
||||
Default: False
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: eigenvalues_fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`s_half_inv`
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`s_half_inv`
|
||||
|
||||
|
||||
|
||||
.. c:var:: eigenvectors_fock_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/diagonalize_fock.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
|
||||
|
||||
|
||||
Eigenvector of the Fock matrix in the MO basis obtained with level shift.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
|
||||
|
||||
.. c:function:: extrapolate_fock_matrix:
|
||||
|
||||
|
||||
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine extrapolate_Fock_matrix( &
|
||||
error_matrix_DIIS,Fock_matrix_DIIS, &
|
||||
Fock_matrix_AO_,size_Fock_matrix_AO, &
|
||||
iteration_SCF,dim_DIIS &
|
||||
)
|
||||
|
||||
|
||||
Compute the extrapolated Fock matrix using the DIIS procedure
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`ao_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`dgemm`
|
||||
* :c:func:`dsysvx`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
Fock matrix in AO basis set
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`s_mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvalues_fock_matrix_ao`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_diag_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
||||
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is ::
|
||||
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
|
||||
|
||||
F = 1/2 (Fa + Fb)
|
||||
|
||||
K = Fb - Fa
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo (mo_num,mo_num)
|
||||
double precision, allocatable :: fock_matrix_diag_mo (mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis.
|
||||
For open shells, the ROHF Fock Matrix is ::
|
||||
|
||||
| F-K | F + K/2 | F |
|
||||
|---------------------------------|
|
||||
| F + K/2 | F | F - K/2 |
|
||||
|---------------------------------|
|
||||
| F | F - K/2 | F + K |
|
||||
|
||||
|
||||
F = 1/2 (Fa + Fb)
|
||||
|
||||
K = Fb - Fa
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`fock_matrix_mo_alpha`
|
||||
* :c:data:`fock_matrix_mo_beta`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`list_inact`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`n_core_orb`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_alpha
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo_alpha (mo_num,mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fock_matrix_mo_beta
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fock_matrix_mo_beta (mo_num,mo_num)
|
||||
|
||||
|
||||
Fock matrix on the MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
|
||||
|
||||
|
||||
Commutator FPS - SPF
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
|
||||
|
||||
.. c:var:: fps_spf_matrix_mo
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: fps_spf_matrix_mo (mo_num,mo_num)
|
||||
|
||||
|
||||
Commutator FPS - SPF in MO basis
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`mo_num`
|
||||
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num)
|
||||
|
||||
|
||||
S^{-1}.P.S^{-1} where P = C.C^t
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_alpha
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num)
|
||||
|
||||
|
||||
S^{-1}.P_alpha.S^{-1}
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_alpha_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: scf_density_matrix_ao_beta
|
||||
|
||||
|
||||
File : :file:`scf_utils/scf_density_matrix_ao.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num)
|
||||
|
||||
|
||||
S^{-1}.P_beta.S^{-1}
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`elec_beta_num`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`hf_energy`
|
||||
* :c:data:`scf_density_matrix_ao`
|
||||
* :c:data:`scf_energy`
|
||||
|
||||
|
||||
.. c:var:: scf_energy
|
||||
|
||||
|
||||
File : :file:`scf_utils/fock_matrix.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: scf_energy
|
||||
|
||||
|
||||
Hartree-Fock energy
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`extra_e_contrib_density`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`nuclear_repulsion`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
|
||||
|
||||
|
||||
.. c:var:: threshold_diis_nonzero
|
||||
|
||||
|
||||
File : :file:`scf_utils/diis.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: threshold_diis_nonzero
|
||||
|
||||
|
||||
If threshold_DIIS is zero, choose sqrt(thresh_scf)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`threshold_diis`
|
||||
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: damping_scf:
|
||||
|
||||
|
||||
File : :file:`scf_utils/damping_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine damping_SCF
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_hartree_fock_energy`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`save_mos`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`scf_density_matrix_ao_alpha`
|
||||
* :c:data:`scf_density_matrix_ao_beta`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: huckel_guess:
|
||||
|
||||
|
||||
File : :file:`scf_utils/huckel.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine huckel_guess
|
||||
|
||||
|
||||
Build the MOs using the extended Huckel model
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_one_e_integrals`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`ao_overlap`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_two_e_integral_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`create_guess`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_mos`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
|
||||
.. c:function:: roothaan_hall_scf:
|
||||
|
||||
|
||||
File : :file:`scf_utils/roothaan_hall_scf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine Roothaan_Hall_SCF
|
||||
|
||||
|
||||
Roothaan-Hall algorithm for SCF Hartree-Fock calculation
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`max_dim_diis`
|
||||
* :c:data:`mo_occ`
|
||||
* :c:data:`ao_md5`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`fps_spf_matrix_mo`
|
||||
* :c:data:`eigenvectors_fock_matrix_mo`
|
||||
* :c:data:`scf_energy`
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`thresh_scf`
|
||||
* :c:data:`scf_algorithm`
|
||||
* :c:data:`fock_matrix_mo`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`fock_matrix_ao`
|
||||
* :c:data:`mo_label`
|
||||
* :c:data:`n_it_scf_max`
|
||||
* :c:data:`threshold_diis_nonzero`
|
||||
* :c:data:`frozen_orb_scf`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fps_spf_matrix_ao`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`run`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`extrapolate_fock_matrix`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`save_mos`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_time`
|
||||
|
||||
Touches:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`fock_matrix_ao_alpha`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`level_shift`
|
||||
* :c:data:`mo_coef`
|
||||
|
||||
@ -1,13 +0,0 @@
|
||||
.. _module_selectors_cassd:
|
||||
|
||||
.. program:: selectors_cassd
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_cassd
|
||||
===============
|
||||
|
||||
Selectors for |CAS-SD| calculations. The selectors are defined as first the
|
||||
generators from :ref:`module_generators_cas`, and then the rest of the wave function.
|
||||
|
||||
@ -1,153 +0,0 @@
|
||||
.. _module_selectors_full:
|
||||
|
||||
.. program:: selectors_full
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
==============
|
||||
selectors_full
|
||||
==============
|
||||
|
||||
All the determinants are possible selectors. Only the largest contributions are kept, where
|
||||
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
|
||||
threshold_selectors` flag.
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: n_det_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_det_selectors
|
||||
|
||||
|
||||
For Single reference wave functions, the number of selectors is 1 : the
|
||||
Hartree-Fock determinant
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mpi_master`
|
||||
* :c:data:`n_det`
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`output_wall_time_0`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`threshold_selectors`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
* :c:data:`pt2_f`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
|
||||
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
|
||||
|
||||
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
|
||||
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
|
||||
|
||||
|
||||
Determinants on which we apply <i|H|psi> for perturbation.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_det_sorted`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
.. c:var:: threshold_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_full/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: threshold_selectors
|
||||
|
||||
|
||||
Thresholds on selectors (fraction of the square of the norm)
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`threshold_generators`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
|
||||
@ -1,649 +0,0 @@
|
||||
.. _module_selectors_utils:
|
||||
|
||||
.. program:: selectors_utils
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
===============
|
||||
selectors_utils
|
||||
===============
|
||||
|
||||
Helper functions for selectors.
|
||||
|
||||
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
|
||||
.. c:var:: coef_hf_selector
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: delta_e_per_selector
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: double_index_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: e_corr_double_only
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: e_corr_second_order
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: exc_degree_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: i_h_hf_per_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: inv_selectors_coef_hf_squared
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: coef_hf_selector
|
||||
double precision :: inv_selectors_coef_hf
|
||||
double precision :: inv_selectors_coef_hf_squared
|
||||
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
|
||||
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
|
||||
double precision :: e_corr_double_only
|
||||
double precision :: e_corr_second_order
|
||||
|
||||
|
||||
Correlation energy per determinant with respect to the Hartree-Fock determinant
|
||||
for the all the double excitations in the selectors determinants.
|
||||
|
||||
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
|
||||
|
||||
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
|
||||
|
||||
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`big_array_coulomb_integrals`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`mo_integrals_map`
|
||||
* :c:data:`mo_two_e_integrals_in_map`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_double_selectors
|
||||
|
||||
|
||||
File : :file:`selectors_utils/e_corr_selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
|
||||
integer, allocatable :: double_index_selectors (N_det_selectors)
|
||||
integer :: n_double_selectors
|
||||
|
||||
|
||||
Degree of excitation respect to Hartree Fock for the wave function
|
||||
for the all the selectors determinants.
|
||||
|
||||
double_index_selectors = list of the index of the double excitations
|
||||
|
||||
n_double_selectors = number of double excitations in the selectors determinants
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`ref_bitmask`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`coef_hf_selector`
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_coef_transp
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size)
|
||||
|
||||
|
||||
Transposed psi_selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_diag_h_mat
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size)
|
||||
|
||||
|
||||
Diagonal elements of the H matrix for each selectors
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`elec_num`
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`n_int`
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_size`
|
||||
* :c:data:`ref_bitmask`
|
||||
* :c:data:`ref_bitmask_energy`
|
||||
|
||||
|
||||
|
||||
.. c:var:: psi_selectors_size
|
||||
|
||||
|
||||
File : :file:`selectors_utils/selectors.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: psi_selectors_size
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_det_size`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`psi_selectors`
|
||||
* :c:data:`psi_selectors_coef_transp`
|
||||
* :c:data:`psi_selectors_diag_h_mat`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: zmq_get_n_det_generators:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
|
||||
|
||||
|
||||
Get N_det_generators from the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`zmq_state`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: zmq_get_n_det_selectors:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
|
||||
|
||||
|
||||
Get N_det_selectors from the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`zmq_state`
|
||||
* :c:data:`mpi_master`
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_generators:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
|
||||
|
||||
|
||||
Put N_det_generators on the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_generators`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
|
||||
.. c:function:: zmq_put_n_det_selectors:
|
||||
|
||||
|
||||
File : :file:`selectors_utils/zmq.irp.f_template_102`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
|
||||
|
||||
|
||||
Put N_det_selectors on the qp_run scheduler
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_det_selectors`
|
||||
* :c:data:`zmq_state`
|
||||
|
||||
@ -1,14 +0,0 @@
|
||||
.. _module_single_ref_method:
|
||||
|
||||
.. program:: single_ref_method
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=================
|
||||
single_ref_method
|
||||
=================
|
||||
|
||||
Include this module for single reference methods.
|
||||
Using this module, the only generator determinant is the Hartree-Fock determinant.
|
||||
|
||||
|
||||
@ -1,246 +0,0 @@
|
||||
.. _module_tools:
|
||||
|
||||
.. program:: tools
|
||||
|
||||
.. default-role:: option
|
||||
|
||||
=====
|
||||
tools
|
||||
=====
|
||||
|
||||
Useful tools are grouped in this module.
|
||||
|
||||
|
||||
|
||||
Programs
|
||||
--------
|
||||
|
||||
* :ref:`diagonalize_h`
|
||||
* :ref:`fcidump`
|
||||
* :ref:`four_idx_transform`
|
||||
* :ref:`molden`
|
||||
* :ref:`print_e_conv`
|
||||
* :ref:`print_wf`
|
||||
* :ref:`save_natorb`
|
||||
* :ref:`save_one_e_dm`
|
||||
* :ref:`save_ortho_mos`
|
||||
* :ref:`write_integrals_erf`
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
|
||||
.. c:function:: routine:
|
||||
|
||||
|
||||
File : :file:`write_integrals_erf.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine
|
||||
|
||||
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`diagonalize_h`
|
||||
* :c:func:`print_wf`
|
||||
* :c:func:`write_integrals_erf`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_erf_two_e_integrals_ao`
|
||||
* :c:func:`save_erf_two_e_integrals_mo`
|
||||
|
||||
|
||||
.. c:function:: routine_e_conv:
|
||||
|
||||
|
||||
File : :file:`print_e_conv.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine_e_conv
|
||||
|
||||
|
||||
routine called by :c:func:`print_e_conv`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_states`
|
||||
* :c:data:`ezfio_filename`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`print_e_conv`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_get_iterations_energy_iterations`
|
||||
* :c:func:`ezfio_get_iterations_n_det_iterations`
|
||||
* :c:func:`ezfio_get_iterations_n_iter`
|
||||
* :c:func:`ezfio_get_iterations_pt2_iterations`
|
||||
|
||||
|
||||
.. c:function:: routine_save_one_e_dm:
|
||||
|
||||
|
||||
File : :file:`save_one_e_dm.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine routine_save_one_e_dm
|
||||
|
||||
|
||||
routine called by :c:func:`save_one_e_dm`
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`one_e_dm_mo_alpha`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`save_one_e_dm`
|
||||
|
||||
Calls:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
|
||||
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
|
||||
|
||||
|
||||
.. c:function:: write_ao_basis:
|
||||
|
||||
|
||||
File : :file:`molden.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_Ao_basis(i_unit_output)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_list_shell_aos`
|
||||
* :c:data:`ao_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_prim_num`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`ao_l`
|
||||
* :c:data:`ao_expo`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`molden`
|
||||
|
||||
|
||||
.. c:function:: write_geometry:
|
||||
|
||||
|
||||
File : :file:`molden.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_geometry(i_unit_output)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`nucl_num`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`molden`
|
||||
|
||||
|
||||
.. c:function:: write_intro_gamess:
|
||||
|
||||
|
||||
File : :file:`molden.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_intro_gamess(i_unit_output)
|
||||
|
||||
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`molden`
|
||||
|
||||
|
||||
.. c:function:: write_mo_basis:
|
||||
|
||||
|
||||
File : :file:`molden.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
subroutine write_Mo_basis(i_unit_output)
|
||||
|
||||
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`mo_num`
|
||||
* :c:data:`mo_coef`
|
||||
* :c:data:`ao_num`
|
||||
* :c:data:`ao_l_char_space`
|
||||
* :c:data:`nucl_charge`
|
||||
* :c:data:`ao_nucl`
|
||||
* :c:data:`element_name`
|
||||
|
||||
Called by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:func:`molden`
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -207,6 +207,7 @@ Index of Providers
|
||||
* :c:data:`element_name`
|
||||
* :c:data:`energy_c`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_new_functional`
|
||||
* :c:data:`energy_c_pbe`
|
||||
* :c:data:`energy_iterations`
|
||||
* :c:data:`energy_sr_c_lda`
|
||||
@ -215,6 +216,7 @@ Index of Providers
|
||||
* :c:data:`energy_sr_x_pbe`
|
||||
* :c:data:`energy_x`
|
||||
* :c:data:`energy_x_lda`
|
||||
* :c:data:`energy_x_new_functional`
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`exc_degree_per_selectors`
|
||||
* :c:data:`exchange_functional`
|
||||
@ -256,6 +258,8 @@ Index of Providers
|
||||
* :c:data:`gga_type_functionals`
|
||||
* :c:data:`give_polynomial_mult_center_one_e_erf`
|
||||
* :c:data:`give_polynomial_mult_center_one_e_erf_opt`
|
||||
* :c:data:`global_selection_buffer`
|
||||
* :c:data:`global_selection_buffer_lock`
|
||||
* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
|
||||
* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
|
||||
* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
|
||||
@ -511,6 +515,10 @@ Index of Providers
|
||||
* :c:data:`potential_c_beta_ao_lda`
|
||||
* :c:data:`potential_c_beta_ao_pbe`
|
||||
* :c:data:`potential_c_beta_mo`
|
||||
* :c:data:`potential_new_functional_c_alpha_ao`
|
||||
* :c:data:`potential_new_functional_c_beta_ao`
|
||||
* :c:data:`potential_new_functional_x_alpha_ao`
|
||||
* :c:data:`potential_new_functional_x_beta_ao`
|
||||
* :c:data:`potential_sr_c_alpha_ao_lda`
|
||||
* :c:data:`potential_sr_c_alpha_ao_pbe`
|
||||
* :c:data:`potential_sr_c_beta_ao_lda`
|
||||
@ -815,7 +823,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`compute_ao_two_e_integrals_erf`
|
||||
* :c:func:`connect_to_taskserver`
|
||||
* :c:func:`connected_to_ref`
|
||||
* :c:func:`connected_to_ref_by_mono`
|
||||
* :c:func:`connected_to_ref_by_single`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`copy_psi_bilinear_to_psi`
|
||||
* :c:func:`create_guess`
|
||||
@ -831,6 +839,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`davidson_diag_hs2`
|
||||
* :c:func:`davidson_pull_results`
|
||||
* :c:func:`davidson_push_results`
|
||||
* :c:func:`davidson_push_results_async_recv`
|
||||
* :c:func:`davidson_push_results_async_send`
|
||||
* :c:func:`davidson_run_slave`
|
||||
* :c:func:`davidson_slave_inproc`
|
||||
* :c:func:`davidson_slave_tcp`
|
||||
@ -863,7 +873,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`disconnect_from_taskserver_state`
|
||||
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_at_r`
|
||||
* :c:func:`do_mono_excitation`
|
||||
* :c:func:`do_single_excitation`
|
||||
* :c:func:`dpol`
|
||||
* :c:func:`dpold`
|
||||
* :c:func:`dpoldd`
|
||||
@ -957,9 +967,9 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_excitation_degree_spin`
|
||||
* :c:func:`get_excitation_degree_vector`
|
||||
* :c:func:`get_excitation_degree_vector_double_alpha_beta`
|
||||
* :c:func:`get_excitation_degree_vector_mono`
|
||||
* :c:func:`get_excitation_degree_vector_mono_or_exchange`
|
||||
* :c:func:`get_excitation_degree_vector_mono_or_exchange_verbose`
|
||||
* :c:func:`get_excitation_degree_vector_single`
|
||||
* :c:func:`get_excitation_degree_vector_single_or_exchange`
|
||||
* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose`
|
||||
* :c:func:`get_excitation_spin`
|
||||
* :c:func:`get_index_in_psi_det_alpha_unique`
|
||||
* :c:func:`get_index_in_psi_det_beta_unique`
|
||||
@ -979,15 +989,15 @@ Index of Subroutines/Functions
|
||||
* :c:func:`get_mo_two_e_integrals_exch_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_i1j1`
|
||||
* :c:func:`get_mo_two_e_integrals_ij`
|
||||
* :c:func:`get_mono_excitation`
|
||||
* :c:func:`get_mono_excitation_from_fock`
|
||||
* :c:func:`get_mono_excitation_spin`
|
||||
* :c:func:`get_occupation_from_dets`
|
||||
* :c:func:`get_phase`
|
||||
* :c:func:`get_phase_bi`
|
||||
* :c:func:`get_phasemask_bit`
|
||||
* :c:func:`get_pseudo_inverse`
|
||||
* :c:func:`get_s2`
|
||||
* :c:func:`get_single_excitation`
|
||||
* :c:func:`get_single_excitation_from_fock`
|
||||
* :c:func:`get_single_excitation_spin`
|
||||
* :c:func:`get_task_from_taskserver`
|
||||
* :c:func:`get_tasks_from_taskserver`
|
||||
* :c:func:`get_two_e_integral`
|
||||
@ -997,7 +1007,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
* :c:func:`give_all_aos_at_r_old`
|
||||
* :c:func:`give_all_erf_kl_ao`
|
||||
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
||||
* :c:func:`give_all_mos_and_grad_at_r`
|
||||
@ -1057,16 +1066,16 @@ Index of Subroutines/Functions
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_j_double_alpha_beta`
|
||||
* :c:func:`i_h_j_double_spin`
|
||||
* :c:func:`i_h_j_mono_spin`
|
||||
* :c:func:`i_h_j_mono_spin_one_e`
|
||||
* :c:func:`i_h_j_one_e`
|
||||
* :c:func:`i_h_j_s2`
|
||||
* :c:func:`i_h_j_single_spin`
|
||||
* :c:func:`i_h_j_two_e`
|
||||
* :c:func:`i_h_j_verbose`
|
||||
* :c:func:`i_h_psi`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
* :c:func:`i_s2_psi_minilist`
|
||||
* :c:func:`i_wee_j_mono`
|
||||
* :c:func:`i_wee_j_single`
|
||||
* :c:func:`i_x1_pol_mult`
|
||||
* :c:func:`initialize_bitmask_to_restart_ones`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
@ -1094,7 +1103,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`is_a_2p`
|
||||
* :c:func:`is_a_two_holes_two_particles`
|
||||
* :c:func:`is_connected_to`
|
||||
* :c:func:`is_connected_to_by_mono`
|
||||
* :c:func:`is_connected_to_by_single`
|
||||
* :c:func:`is_i_in_virtual`
|
||||
* :c:func:`is_in_wavefunction`
|
||||
* :c:func:`is_spin_flip_possible`
|
||||
@ -1135,7 +1144,6 @@ Index of Subroutines/Functions
|
||||
* :c:func:`modify_bitmasks_for_hole_in_out`
|
||||
* :c:func:`modify_bitmasks_for_particl`
|
||||
* :c:func:`molden`
|
||||
* :c:func:`mono_excitation_wee`
|
||||
* :c:func:`mpi_print`
|
||||
* :c:func:`multiply_poly`
|
||||
* :c:func:`n_pt_sup`
|
||||
@ -1213,6 +1221,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`push_integrals`
|
||||
* :c:func:`push_pt2`
|
||||
* :c:func:`push_pt2_results`
|
||||
* :c:func:`push_pt2_results_async_recv`
|
||||
* :c:func:`push_pt2_results_async_send`
|
||||
* :c:func:`push_selection_results`
|
||||
* :c:func:`qp_stop`
|
||||
* :c:func:`qrpa`
|
||||
@ -1249,6 +1259,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`run`
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_pt2_slave`
|
||||
* :c:func:`run_pt2_slave_large`
|
||||
* :c:func:`run_pt2_slave_small`
|
||||
* :c:func:`run_selection_slave`
|
||||
* :c:func:`run_slave_cipsi`
|
||||
* :c:func:`run_slave_main`
|
||||
@ -1285,6 +1297,7 @@ Index of Subroutines/Functions
|
||||
* :c:func:`set_natural_mos`
|
||||
* :c:func:`set_order`
|
||||
* :c:func:`set_order_big`
|
||||
* :c:func:`single_excitation_wee`
|
||||
* :c:func:`sort`
|
||||
* :c:func:`sort_dets_ab`
|
||||
* :c:func:`sort_dets_ab_v`
|
||||
@ -1341,6 +1354,8 @@ Index of Subroutines/Functions
|
||||
* :c:func:`write_time`
|
||||
* :c:func:`zmq_abort`
|
||||
* :c:func:`zmq_delete_task`
|
||||
* :c:func:`zmq_delete_task_async_recv`
|
||||
* :c:func:`zmq_delete_task_async_send`
|
||||
* :c:func:`zmq_delete_tasks`
|
||||
* :c:func:`zmq_delete_tasks_async_recv`
|
||||
* :c:func:`zmq_delete_tasks_async_send`
|
||||
|
||||
139
docs/source/programmers_guide/new_ks.rst
Normal file
139
docs/source/programmers_guide/new_ks.rst
Normal file
@ -0,0 +1,139 @@
|
||||
============================================
|
||||
Developping new functionals for KS or RS-DFT
|
||||
============================================
|
||||
|
||||
The very basics
|
||||
===============
|
||||
|
||||
To develop new functionals for |DFT| (or |RSDFT|) to be used in the SCF programs (:ref:`ks_scf` or :ref:`rs_ks_scf` ) or in multi-configurational |RSDFT| (see `<https://gitlab.com/eginer/qp_plugins_eginer>`_), you need to specify, at the end of the day, two things:
|
||||
|
||||
* *exchange/correlation* **energy functionals** used to compute the **energy**
|
||||
|
||||
* *exchange/correlation* **potentials** for (alpha/beta electrons) used to **optimize the wave function**
|
||||
|
||||
|
||||
The providers to define such quantities, and then used by all the all the |DFT| programs, are (see :ref:`module_dft_one_e`):
|
||||
|
||||
* :c:data:`energy_x` and :c:data:`energy_c` : the *exchange* and *correlation* energy functionals (see :file:`e_xc_genera l.irp.f`)
|
||||
|
||||
* :c:data:`potential_x_alpha_ao` and :c:data:`potential_x_beta_ao` : the exchange potential for alpha/beta electrons on the |AO| basis (se e :file:`pot_general.irp.f`)
|
||||
|
||||
* :c:data:`potential_c_alpha_ao` and :c:data:`potential_c_beta_ao` : the correlation potential for alpha/beta electrons on the |AO| basis ( see :file:`pot_general.irp.f`)
|
||||
|
||||
From the |AO| basis, the providers for the exchange/correlation potentials of alpha/beta electrons on the |MO| basis are automatically obtained by a |AO| --> |MO| transformation.
|
||||
|
||||
So, at the end of the day, adding a new functional consists only in **setting a new value to these providers**.
|
||||
|
||||
|
||||
The general philosphy
|
||||
---------------------
|
||||
|
||||
We have created a quite easy way to develop new functionals that is based on
|
||||
|
||||
* the used of **your own external plugins**
|
||||
|
||||
* the module :ref:`module_new_functionals` acting as **hub**
|
||||
|
||||
A pictorial representation of the main dependencies can be seen here:
|
||||
|
||||
.. image:: /_static/dependencies_func.pdf
|
||||
:align: center
|
||||
:width: 200px
|
||||
:alt: Summary of dependencies
|
||||
|
||||
|
||||
The main idea is the following:
|
||||
|
||||
1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
|
||||
|
||||
* Example:
|
||||
|
||||
* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential
|
||||
|
||||
* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r` (see below).
|
||||
|
||||
|
||||
2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* add **fancy_functionals** to the NEED file of **new_functionals**
|
||||
|
||||
3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* for the exchange/correlation energy
|
||||
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
|
||||
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! energy_x_new_functional = define here your functional
|
||||
! energy_c_new_functional = define here your functional
|
||||
END_DOC
|
||||
energy_c_new_functional = e_c_new_fancy_func
|
||||
energy_x_new_functional = e_x_new_fancy_func
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
4. Compile at the root of the |QP|
|
||||
|
||||
* Example:
|
||||
|
||||
|
||||
.. code:: bash
|
||||
|
||||
cd ${QP_ROOT}
|
||||
ninja
|
||||
|
||||
|
||||
5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".
|
||||
|
||||
|
||||
Using the density for DFT calculations in the |QP|
|
||||
==================================================
|
||||
|
||||
Different ways of defining the density for the DFT
|
||||
--------------------------------------------------
|
||||
|
||||
There are many ways of defining a density, and the keyword to define it is :option:`density_for_dft density_for_dft`.
|
||||
Here are the following options for that keyword:
|
||||
|
||||
* "KS" : density is obtained from **a single Slater determinant**
|
||||
|
||||
* "WFT" : density is obtained from **the wave function** which is stored in the |EZFIO| data base
|
||||
|
||||
* "input_density" : a one-body density matrix on the |MO| basis is read from the |EZFIO| data base, and the density is built from there (see :c:data:`data_one_e_dm_alpha_mo`)
|
||||
|
||||
* "damping_rs_dft" : damped density between "WFT" and "input_density" with the damping factor :option:`density_for_dft damping_for_rs_dft`.
|
||||
|
||||
.. note::
|
||||
If an |MO| basis is already defined in the |EZFIO| data base, the one-body density matrices will be defined
|
||||
according to this |MO| basis. For instance, if "KS", the density constructed will be density of a single Slater
|
||||
determinant built with the current |MO| basis stored in the |EZFIO| data base.
|
||||
|
||||
Once that you have defined how to define the density, you can easily access to the providers associated to it.
|
||||
|
||||
|
||||
Value of the density and its gradients in real space
|
||||
----------------------------------------------------
|
||||
|
||||
The density and its gradients evaluated on all grid points are (see :ref:`module_dft_utils_in_r`):
|
||||
|
||||
* :c:data:`one_e_dm_alpha_at_r` and :c:data:`one_e_dm_beta_at_r` : alpha/beta density at grid points
|
||||
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`, :c:data:`one_e_dm_and_grad_beta_in_r`: alpha/beta gradients (and densities)
|
||||
|
||||
If you want to evaluate the density and its gradients at a given point in space, please refer to:
|
||||
|
||||
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
||||
|
||||
If you use these *providers* and subroutines, the density computed will be coherent with the choice of density that you specified
|
||||
with :option:`density_for_dft density_for_dft`, and it will impact automatically the general providers of :ref:`module_dft_one_e`.
|
||||
|
||||
|
||||
@ -81,7 +81,9 @@ fci
|
||||
* :c:data:`psi_det`
|
||||
* :c:data:`psi_det_size`
|
||||
* :c:data:`psi_det_sorted_bit`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`psi_occ_pattern`
|
||||
* :c:data:`psi_energy`
|
||||
* :c:data:`pt2_e0_denominator`
|
||||
* :c:data:`pt2_stoch_istate`
|
||||
* :c:data:`read_wf`
|
||||
|
||||
@ -10,7 +10,10 @@ the the basics of the |qp|. As an example, we will run a frozen core
|
||||
Demo video
|
||||
==========
|
||||
|
||||
.. Include demo video here
|
||||
This tutorial can be directly watched at:
|
||||
|
||||
|
||||
`<https://www.youtube.com/watch?v=4nmdCAPkZlc>`_
|
||||
|
||||
|
||||
Hands on
|
||||
@ -18,9 +21,72 @@ Hands on
|
||||
|
||||
.. important::
|
||||
|
||||
Before using the |qp|, it is required to source the file
|
||||
:file:`quantum_package.rc` if it has not been done already in the
|
||||
current shell.
|
||||
Before using the |qp|, it is required to load the environment variables
|
||||
relatives to the |QP| or to be in the |qpsh| mode.
|
||||
|
||||
|
||||
Please execute in the current shell:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
${QP_ROOT}/bin/qpsh
|
||||
|
||||
where :code:`${QP_ROOT}` is the path to the source files of the |QP| installed on your architecture.
|
||||
|
||||
The |QPSH| mode: a bash-like experience for quantum chemistry
|
||||
-------------------------------------------------------------
|
||||
|
||||
The |QP| has been designed pretty much as an *interactive* environment for quantum-chemistry calculations,
|
||||
in order to facilitate the user experience.
|
||||
|
||||
Just like in bash, there are many commands in the |QP| (see for instance :ref:`qp_edit` or :ref:`qp_run`)
|
||||
which help in handling useful data or running executables (see for instance :ref:`scf` or :ref:`fci`).
|
||||
|
||||
All commands designed within the |qp| **begins** with `qp`, and are two ways of running a **command**:
|
||||
|
||||
* the *executable* associated to the command:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_command
|
||||
|
||||
or the *qp* command which calls the *executable* :code:`qp_command`:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp command
|
||||
|
||||
Usually, when using the :command:`qp` command, the name of the |EZFIO| database is omitted.
|
||||
|
||||
The advantage or using :code:`qp command` is that you can, just like in bash, have:
|
||||
|
||||
* the :kbd:`Tab` key for the auto-completion for basically any command of the |QP|
|
||||
|
||||
* man pages with -h, --help or qp man
|
||||
|
||||
|
||||
Just try, for instance:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp
|
||||
|
||||
and then use the auto-completion. You will show appear all possible commands that you can run:
|
||||
|
||||
|
||||
.. code:: bash
|
||||
|
||||
convert_output_to_ezfio -h plugins unset_file
|
||||
create_ezfio man set_file update
|
||||
|
||||
Then, try, still with the auto-completion,
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp create
|
||||
|
||||
You will see appear all the options for the :ref:`qp_create_ezfio` commands.
|
||||
|
||||
|
||||
Create the EZFIO database
|
||||
-------------------------
|
||||
@ -49,7 +115,7 @@ create an |EZFIO| database with the 6-31G basis set:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_create_ezfio -b "6-31G" hcn.xyz -o hcn
|
||||
qp create_ezfio -b "6-31G" hcn.xyz -o hcn
|
||||
|
||||
The EZFIO database now contains data relative to the nuclear coordinates
|
||||
and the atomic basis set:
|
||||
@ -57,18 +123,21 @@ and the atomic basis set:
|
||||
.. code:: bash
|
||||
|
||||
$ ls hcn
|
||||
ao_basis/ electrons/ ezfio/ nuclei/ pseudo/
|
||||
ao_basis becke_numerical_grid dft_keywords mo_one_e_ints perturbation
|
||||
ao_one_e_ints davidson dressing mo_two_e_erf_ints pseudo
|
||||
ao_two_e_erf_ints density_for_dft electrons mo_two_e_ints scf_utils
|
||||
ao_two_e_ints determinants ezfio nuclei work
|
||||
|
||||
|
||||
Run a Hartree-Fock calculation
|
||||
------------------------------
|
||||
|
||||
The program :ref:`qp_run` is the driver program of the |qp|. To run a
|
||||
|SCF| calculation, just run
|
||||
|scf| calculation, just run
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_run scf hcn
|
||||
qp run scf
|
||||
|
||||
The expected energy is ``-92.827856698`` au.
|
||||
|
||||
@ -84,13 +153,13 @@ the |MOs| are stored by increasing order of Fock energies.
|
||||
Choose the target |MO| space
|
||||
----------------------------
|
||||
|
||||
Now, modify to |EZFIO| database to make |CIPSI| calculation in the
|
||||
Now, we will modify the |EZFIO| database to make |CIPSI| calculation only in the
|
||||
full set of valence |MOs|, keeping the core |MOs| frozen. The simple
|
||||
command :ref:`qp_set_frozen_core` does this automatically:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp_set_frozen_core hcn
|
||||
qp set_frozen_core
|
||||
|
||||
|
||||
The general command to specify core and active orbitals is :ref:`qp_set_mo_class`.
|
||||
@ -98,7 +167,7 @@ In the case of HCN molecule in the 631G basis, one has 20 |MOs| in total and the
|
||||
|
||||
.. code::
|
||||
|
||||
qp_set_mo_class -core "[1-2]" -act "[3-20]" hcn
|
||||
qp set_mo_class --core "[1-2]" --act "[3-20]"
|
||||
|
||||
|
||||
|
||||
@ -109,7 +178,7 @@ We will now use the |CIPSI| algorithm to estimate the |FCI| energy.
|
||||
|
||||
.. code::
|
||||
|
||||
qp_run fci hcn | tee hcn.fci.out
|
||||
qp run fci | tee hcn.fci.out
|
||||
|
||||
|
||||
The program will start with a single determinant and will iteratively:
|
||||
@ -130,7 +199,7 @@ To have a pictural illustration of the convergence of the |CIPSI| algorithm, jus
|
||||
|
||||
.. code::
|
||||
|
||||
qp_e_conv_fci hcn.fci.out
|
||||
qp_e_conv_fci
|
||||
|
||||
This will create the files "hcn.fci.out.conv" containing the data of the convergence of the energy that can be plotted, together with the file "hcn.fci.out.conv.1.eps" which is obtained from the gnuplot plot file "hcn.fci.out.conv.plt".
|
||||
|
||||
@ -142,16 +211,3 @@ The estimated |FCI| energy of HCN is ``-93.0501`` au.
|
||||
The documentation of the :ref:`module_fci` module and that of the :ref:`fci` program.
|
||||
|
||||
|
||||
---------------------------
|
||||
|
||||
TODO
|
||||
|
||||
|
||||
.. important:: TODO
|
||||
|
||||
.. include:: /work.rst
|
||||
|
||||
* Parameters for Hartree-Fock
|
||||
* Parameters for Davidson
|
||||
* Running in parallel
|
||||
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CIS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "CIS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cis \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CISD" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "CISD" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
cisd \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "CONFIGURE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "CONFIGURE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
configure \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "DIAGONALIZE_H" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "DIAGONALIZE_H" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
diagonalize_h \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "EXCITED_STATES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "EXCITED_STATES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
excited_states \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCI" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCI" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fci \- | Quantum Package >
|
||||
.
|
||||
@ -137,11 +137,15 @@ Touches:
|
||||
\fBpsi_det_size\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_det_sorted_bit\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.UNINDENT
|
||||
.INDENT 2.0
|
||||
.IP \(bu 2
|
||||
\fBpsi_occ_pattern\fP
|
||||
.IP \(bu 2
|
||||
\fBpsi_energy\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_e0_denominator\fP
|
||||
.IP \(bu 2
|
||||
\fBpt2_stoch_istate\fP
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FCIDUMP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "FCIDUMP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
fcidump \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "FOUR_IDX_TRANSFORM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
four_idx_transform \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "INTERFACES" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "INTERFACES" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
interfaces \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "MOLDEN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "MOLDEN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
molden \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "NATURAL_ORBITALS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "NATURAL_ORBITALS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
natural_orbitals \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
plugins \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_E_CONV" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_E_CONV" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_e_conv \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINT_WF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINT_WF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
print_wf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PRINTING" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "PRINTING" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
printing \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "PT2" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "PT2" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
pt2 \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_convert_output_to_ezfio \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_CREATE_EZFIO_FROM_XYZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_create_ezfio_from_xyz \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EDIT" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EDIT" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_edit \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_EXPORT_AS_TGZ" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_export_as_tgz \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_PLUGINS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_PLUGINS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_plugins \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RESET" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RESET" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_reset \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_RUN" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_RUN" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_run \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_FROZEN_CORE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_frozen_core \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_SET_MO_CLASS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_SET_MO_CLASS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_set_mo_class \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_STOP" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_STOP" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_stop \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QP_UPDATE" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QP_UPDATE" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qp_update \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "QPSH" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "QPSH" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
qpsh \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "RS_KS_SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "RS_KS_SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
rs_ks_scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_NATORB" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_NATORB" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_natorb \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ONE_E_DM" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ONE_E_DM" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_one_e_dm \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "SAVE_ORTHO_MOS" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
save_ortho_mos \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "SCF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "SCF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
scf \- | Quantum Package >
|
||||
.
|
||||
|
||||
@ -1,6 +1,6 @@
|
||||
.\" Man page generated from reStructuredText.
|
||||
.
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Jan 29, 2019" "2.0" "Quantum Package"
|
||||
.TH "WRITE_INTEGRALS_ERF" "1" "Feb 06, 2019" "2.0" "Quantum Package"
|
||||
.SH NAME
|
||||
write_integrals_erf \- | Quantum Package >
|
||||
.
|
||||
|
||||
2
ocaml/.gitignore
vendored
2
ocaml/.gitignore
vendored
@ -9,7 +9,6 @@ Input_ao_two_e_erf_ints.ml
|
||||
Input_ao_two_e_ints.ml
|
||||
Input_auto_generated.ml
|
||||
Input_becke_numerical_grid.ml
|
||||
Input_champ.ml
|
||||
Input_davidson.ml
|
||||
Input_density_for_dft.ml
|
||||
Input_determinants.ml
|
||||
@ -22,7 +21,6 @@ Input_nuclei.ml
|
||||
Input_perturbation.ml
|
||||
Input_pseudo.ml
|
||||
Input_scf_utils.ml
|
||||
Input_variance.ml
|
||||
qp_create_ezfio
|
||||
qp_create_ezfio.native
|
||||
qp_edit
|
||||
|
||||
1
scripts/functionals/do_not_touch_func/NEED
Normal file
1
scripts/functionals/do_not_touch_func/NEED
Normal file
@ -0,0 +1 @@
|
||||
|
||||
74
scripts/functionals/do_not_touch_func/README.rst
Normal file
74
scripts/functionals/do_not_touch_func/README.rst
Normal file
@ -0,0 +1,74 @@
|
||||
new_functionals
|
||||
===============
|
||||
|
||||
This module allows to add new |DFT| or |RSDFT| functionals in the |QP|.
|
||||
It works as a **hub** between the *providers* that one can build in some external plugins and the main *providers*
|
||||
used by the various |DFT| or |RSDFT| programs.
|
||||
|
||||
|
||||
.. warning::
|
||||
This module is not tracked by Git and therefore, the modifications performed on this module
|
||||
can be easily lost. Keep in mind this important fact in order not to loose your own work.
|
||||
|
||||
|
||||
A pictorial representation of the main dependencies can be seen here:
|
||||
|
||||
.. image:: /_static/dependencies_func.pdf
|
||||
:align: center
|
||||
:width: 200px
|
||||
:alt: Summary of dependencies
|
||||
|
||||
The main idea is the following:
|
||||
|
||||
1. Develop *new providers* for the new functionals (energy and potential for exchange and correlation) in some **external plugin**.
|
||||
|
||||
* Example:
|
||||
|
||||
* In an **external plugin** named **fancy_functionals**, you create *e_c_new_fancy_func* for the energy and *pot_ao_alpha_new_func* for the alpha potential.
|
||||
|
||||
* If you want to be able to use the |DFT| programs already available in the |QP|, these *providers* must use the providers for the density defined in :ref:`module_density_for_dft` and :ref:`module_dft_utils_in_r`.
|
||||
|
||||
|
||||
2. Add the name of your **external plugin** to the :file:`NEED` in order to link your new providers to **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* add **fancy_functionals** to the :file:`NEED` file of **new_functionals**
|
||||
|
||||
3. Change the file :file:`e_xc_new_func.irp.f` and :file:`pot_xc_new_func.irp.f` to set the value of your new providers to the providers defined in **new_functionals**
|
||||
|
||||
* Example:
|
||||
|
||||
* for the exchange/correlation energy
|
||||
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
|
||||
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! energy_x_new_functional = define here your functional
|
||||
! energy_c_new_functional = define here your functional
|
||||
END_DOC
|
||||
|
||||
energy_c_new_functional = e_c_new_fancy_func
|
||||
energy_x_new_functional = e_x_new_fancy_func
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
4. Compile at the root of the |QP|
|
||||
|
||||
* Example:
|
||||
|
||||
|
||||
.. code:: bash
|
||||
|
||||
cd ${QP_ROOT}
|
||||
ninja
|
||||
|
||||
|
||||
5. When you want to execute a program with your new functional, just set the options :option:`dft_keywords exchange_functional` and :option:`dft_keywords correlation_functional` to "my_functional".
|
||||
|
||||
15
scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
Normal file
15
scripts/functionals/do_not_touch_func/e_xc_new_func.irp.f
Normal file
@ -0,0 +1,15 @@
|
||||
|
||||
BEGIN_PROVIDER[double precision, energy_x_new_functional, (N_states) ]
|
||||
&BEGIN_PROVIDER[double precision, energy_c_new_functional, (N_states) ]
|
||||
implicit none
|
||||
|
||||
BEGIN_DOC
|
||||
! energy_x_new_functional = define here your functional
|
||||
! energy_c_new_functional = define here your functional
|
||||
END_DOC
|
||||
|
||||
energy_x_new_functional = 0.d0 ! replace by your new provider
|
||||
energy_c_new_functional = 0.d0 ! replace by your new provider
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
18
scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f
Normal file
18
scripts/functionals/do_not_touch_func/pot_xc_new_func.irp.f
Normal file
@ -0,0 +1,18 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, potential_new_functional_x_alpha_ao,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_new_functional_x_beta_ao,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_new_functional_c_alpha_ao,(ao_num,ao_num,N_states)]
|
||||
&BEGIN_PROVIDER [double precision, potential_new_functional_c_beta_ao,(ao_num,ao_num,N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! define here your exchange/correlation potentials for alpha/beta electrons
|
||||
END_DOC
|
||||
potential_new_functional_x_alpha_ao = 0.d0 ! replace by your new provider
|
||||
potential_new_functional_x_beta_ao = 0.d0 ! replace by your new provider
|
||||
|
||||
potential_new_functional_c_alpha_ao = 0.d0 ! replace by your new provider
|
||||
potential_new_functional_c_beta_ao = 0.d0 ! replace by your new provider
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user