mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-13 23:23:31 +01:00
Develop (#10)
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison
This commit is contained in:
parent
f6e5b4aeef
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31
INSTALL.rst
31
INSTALL.rst
@ -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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@ -43,6 +43,7 @@ Requirements
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- `Zlib`_
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- `GNU Patch`_
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- |Ninja| : a parallel build system
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@ -84,6 +85,7 @@ The following packages are supported by the :command:`configure` installer:
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* irpf90
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* zeromq
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* f77zmq
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* gmp
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* ocaml ( :math:`\approx` 10 minutes)
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* ezfio
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* docopt
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@ -110,11 +112,11 @@ If the :command:`configure` executable fails to install a specific dependency
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-----------------------------------------------------------------------------
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If the :command:`configure` executable does not succeed to install a specific dependency,
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
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Before doing anything below, try to install the packages with your package manager
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(:command:`apt`, :command:`yum`, etc)
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(:command:`apt`, :command:`yum`, etc).
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Ninja
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@ -216,6 +218,29 @@ With Debian or Ubuntu, you can use
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sudo apt install zlib1g-dev
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GMP
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---
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GMP is the GNU Multiple Precision Arithmetic Library.
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* Download the latest version of gmp here:
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`<ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2>`_
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and move it in the :file:`${QP_ROOT}/external` directory
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* Extract the archive, go into the :file:`gmp-*` directory and run
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the following commands
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.. code:: bash
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./configure --prefix=${QP_ROOT}
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make
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make install
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With Debian or Ubuntu, you can use
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.. code:: bash
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sudo apt install libgmp-dev
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OCaml
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11
TODO
11
TODO
@ -57,4 +57,13 @@ Doc: plugins et qp_plugins
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Ajouter les symetries dans devel
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Compiler ezfio avec openmp
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# Parallelize i_H_psi
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IMPORTANT:
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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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67
config/cray.cfg
Normal file
67
config/cray.cfg
Normal file
@ -0,0 +1,67 @@
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# Common flags
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##############
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#
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# -mkl=[parallel|sequential] : Use the MKL library
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# --ninja : Allow the utilisation of ninja. It is mandatory !
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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[COMMON]
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FC : ftn -dynamic -fpic
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LAPACK_LIB :
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 -DMPI
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# For KNL, use:
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#IRPF90_FLAGS : --ninja --align=64 -DMPI
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -xHost : Compile a binary optimized for the current architecture
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# -O2 : O3 not better than O2.
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# -ip : Inter-procedural optimizations
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# -ftz : Flushes denormal results to zero
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#
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[OPT]
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FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
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#
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#For KNL, use:
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#FCFLAGS : -xMIC-AVX512 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
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#
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch
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# Debugging flags
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#################
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#
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# -traceback : Activate backtrace on runtime
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# -fpe0 : All floating point exaceptions
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# -C : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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# -xSSE2 : Valgrind needs a very simple x86 executable
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#
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[DEBUG]
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FC : -g -traceback
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FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -qopenmp
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IRPF90_FLAGS : --openmp
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31
configure
vendored
31
configure
vendored
@ -9,6 +9,12 @@ 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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cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
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fi
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function help()
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{
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@ -175,7 +181,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
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fi
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if [[ ${PACKAGES} = all ]] ; then
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PACKAGES="zlib ninja irpf90 zeromq f77zmq ocaml ezfio docopt resultsFile bats"
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PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp ocaml ezfio docopt resultsFile bats"
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fi
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@ -192,6 +198,21 @@ for PACKAGE in ${PACKAGES} ; do
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EOF
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elif [[ ${PACKAGE} = gmp ]] ; then
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download \
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"ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" \
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"${QP_ROOT}"/external/gmp.tar.bz2
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --bzip2 --extract --file gmp.tar.bz2
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rm gmp.tar.bz2
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cd gmp*
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./configure --prefix=$QP_ROOT && make -j 8
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make install
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EOF
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elif [[ ${PACKAGE} = irpf90 ]] ; then
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# When changing version of irpf90, don't forget to update etc/irpf90.rc
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@ -380,6 +401,12 @@ if [[ ${F77ZMQ} = $(not_found) ]] ; then
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fail
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fi
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GMP=$(find_lib -lgmp)
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if [[ ${ZLIB} = $(not_found) ]] ; then
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error "GMP (gmp) is not installed."
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fail
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||||
fi
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OPAM=$(find_exe opam)
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if [[ ${OPAM} = $(not_found) ]] ; then
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error "OPAM (ocaml) package manager is not installed."
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@ -443,7 +470,7 @@ 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
|
||||
Center
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||||
Metric
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A4
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100.00
|
||||
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
|
||||
9 0 4.00 120.00 180.00
|
||||
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
|
||||
9 0 2.00 90.00 180.00
|
||||
6 3375 8730 7650 11070
|
||||
2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
|
||||
7605 11025 3420 11025 3420 8775 7605 8775 7605 11025
|
||||
4 0 0 50 -1 0 12 0.0000 4 135 720 3825 10485 etc ... \001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 2430 3825 10080 potential_sr_x_alpha_ao_LDA\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 2610 3825 9675 energy_x_LDA, energy_sr_c_PBE\001
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 2700 3465 9135 providers from dft_utils_one_e\001
|
||||
-6
|
||||
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
|
||||
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
|
||||
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
|
||||
8820 11295 14850 11295 14850 14625 8820 14625 8820 11295
|
||||
2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
|
||||
2790 0 8190 0 8190 11475 2790 11475 2790 0
|
||||
2 2 0 3 15 7 50 -1 -1 0.000 0 0 -1 0 0 5
|
||||
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
|
||||
13815 13950 9630 13950 9630 11700 13815 11700 13815 13950
|
||||
2 4 1 2 4 7 50 -1 -1 4.000 0 0 7 0 0 5
|
||||
13680 11070 9495 11070 9495 8820 13680 8820 13680 11070
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 2160 3690 4005 providers from dft_one_e\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 150 540 3465 1485 ks_scf\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 150 810 3465 1935 rs_ks_scf\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 2790 3465 2340 rsdft_cipsi, rsdft_ecmd etc ...\001
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 2070 3735 1035 DFT programs or plugins\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 3690 3825 4545 potential_x_alpha_ao, potential_x_beta_ao\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 135 720 3825 5355 etc ... \001
|
||||
4 0 0 50 -1 0 12 0.0000 4 120 1620 3825 4950 energy_x, energy_c\001
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 2250 3780 6570 options from dft_keywords\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 1710 3870 6885 exchange_functional\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 150 1980 3870 7245 correlation_functional\001
|
||||
4 0 15 50 -1 0 20 0.0000 4 150 1980 3645 315 Core modules of the QP\001
|
||||
4 0 15 50 -1 0 20 0.0000 4 165 2700 10260 8505 link beetween core and plugins\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 165 1890 9765 12960 pot_ao_alpha_new_func\001
|
||||
4 0 1 50 -1 0 20 0.0000 4 165 3060 9720 12105 providers from "fancy_functionals"\001
|
||||
4 0 0 50 -1 0 12 0.0000 4 135 720 10035 13410 etc ... \001
|
||||
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
|
||||
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
|
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 @@
|
||||
.. |OPAM| replace:: `OPAM`_
|
||||
.. |Python| replace:: `Python`_
|
||||
.. |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
|
||||
|
||||
|
||||