LCPQ/qp2
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Develop (#10)

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* 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:
Anthony Scemama 2019-02-22 19:19:58 +01:00 committed by GitHub
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31
INSTALL.rst
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@ -8,7 +8,7 @@ repository <https://github.com/LCPQ/quantum_package>`_.
.. code:: bash
git clone https://github.com/LCPQ/quantum_package
git clone https://github.com/QuantumPackage/qp2
Before anything, go into your :file:`quantum_package` directory and run
@ -43,6 +43,7 @@ Requirements
- `Zlib`_
- `GNU Patch`_
- |ZeroMQ| : networking library
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager
- |Ninja| : a parallel build system
@ -84,6 +85,7 @@ The following packages are supported by the :command:`configure` installer:
* irpf90
* zeromq
* f77zmq
* gmp
* ocaml ( :math:`\approx` 10 minutes)
* ezfio
* docopt
@ -110,11 +112,11 @@ If the :command:`configure` executable fails to install a specific dependency
-----------------------------------------------------------------------------
If the :command:`configure` executable does not succeed to install a specific dependency,
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
Before doing anything below, try to install the packages with your package manager
(:command:`apt`, :command:`yum`, etc)
(:command:`apt`, :command:`yum`, etc).
Ninja
@ -216,6 +218,29 @@ With Debian or Ubuntu, you can use
sudo apt install zlib1g-dev
GMP
---
GMP is the GNU Multiple Precision Arithmetic Library.
* Download the latest version of gmp here:
`<ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`gmp-*` directory and run
the following commands
.. code:: bash
./configure --prefix=${QP_ROOT}
make
make install
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install libgmp-dev
OCaml

11
TODO
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@ -57,4 +57,13 @@ Doc: plugins et qp_plugins
Ajouter les symetries dans devel
Compiler ezfio avec openmp
# Parallelize i_H_psi
IMPORTANT:
Davidson Diagonalization
------------------------
Not enough memory: aborting in davidson_diag_hjj_sjj

95
bin/qp_e_conv_fci
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@ -1,19 +1,96 @@
#!/bin/bash
file=$1
# Check the QP_ROOT directory
if [[ -z ${QP_ROOT} ]] ; then
>&2 echo "please source quantum_package.rc"
exit 1
fi
source ${QP_ROOT}/quantum_package.rc
qp_run print_e_conv $1
nstates=`cat ${1}/determinants/n_states`
TEMP=$(getopt -o h -l ,help -n $0 -- "$@") || exit 1 # get the input / options
eval set -- "$TEMP"
function help(){
cat <<EOF
Check the convergence of a CIPSI calculation
Usage:
$(basename $0) EZFIO
Output:
For each ELECTRONIC STATE \$i, produces plain text files
* for the convergence of the TOTAL variational and E+PT2 energies
files EZFIO.\$i.conv
* gnuplot file to generate pdf image of the converge
files EZFIO.\$i.conv.plt
* if gnuplot is available, creates the pdf image
files EZFIO.\$i.conv.pdf
For each EXCITED STATE \$i, produces plain text files
* for the convergence of the ENERGY DIFFERENCE with the ground state
files EZFIO.\$i.delta_e.conv
* gnuplot file to generate pdf image of the converge
files EZFIO.\$i.delta_e.conv.plt
* if gnuplot is available, creates the pdf image
files EZFIO.\$i.delta_e.conv.pdf
Note:
If you're in qpsh mode and that a EZFIO is set, this will be taken as the EZFIO file
Options:
-h, --help Print the HELP message
Example: ground state calculation on the EZFIO h2o.ezfio
$(basename $0) h2o.ezfio
produces h2o.ezfio.1.conv, h2o.ezfio.1.conv.plt and h2o.ezfio.1.conv.pdf if gnuplot is available
EOF
exit
}
while true ; do
case "$1" in
-h|-help|--help)
help
exit 0;;
--) shift ; break ;;
"") help ; break ;;
esac
done
ezfio=${1%/} # take off the / at the end
if [[ ! -z ${EZFIO_FILE} ]] ; then
file=${EZFIO_FILE}
else
file=$ezfio
fi
if [[ -z ${file} ]] ; then
>&2 echo "You did not specify any EZFIO directory. "
exit 1
fi
gnuplot_ok=`hash gnuplot`
qp_run print_e_conv $file
nstates=`cat ${file}/determinants/n_states`
echo $nstates
for i in $(seq 1 $nstates) ; do
out=${1}.${i}.conv
out=${file}.${i}.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
@ -25,13 +102,14 @@ plot "$out" w lp title "E_{var} state $i", "$out" u 1:3 w lp title "E_{var} + PT
EOF
gnuplot ${out}.plt
#rm ${out}.plt
if [[ -z ${gnuplot_ok} ]] ; then
gnuplot ${out}.plt
fi
done
for i in $(seq 2 $nstates) ; do
out=${1}.${i}.delta_e.conv
out=${file}.${i}.delta_e.conv
cat << EOF > ${out}.plt
set term pdf
set output "$out.pdf"
@ -42,6 +120,7 @@ set ylabel "Energy difference (a.u.)"
plot "$out" w lp title "Delta E_{var} state $i", "$out" u 1:3 w lp title "Delta E_{var} + PT2 state $i"
EOF
if [[ -z ${gnuplot_ok} ]] ; then
gnuplot ${out}.plt
# rm ${out}.plt
fi
done

67
config/cray.cfg Normal file
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@ -0,0 +1,67 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ftn -dynamic -fpic
LAPACK_LIB :
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32 -DMPI
# For KNL, use:
#IRPF90_FLAGS : --ninja --align=64 -DMPI
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
#
#For KNL, use:
#FCFLAGS : -xMIC-AVX512 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
#
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -qopt-prefetch
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xCORE-AVX2 -C -fpe0 -traceback
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

31
configure vendored
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@ -9,6 +9,12 @@ eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT
# Check if the module to create new DFT functionals exists or not
if [[ ! -d ${QP_ROOT}/src/new_functionals ]] ; then
cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
fi
function help()
{
@ -175,7 +181,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja irpf90 zeromq f77zmq ocaml ezfio docopt resultsFile bats"
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp ocaml ezfio docopt resultsFile bats"
fi
@ -192,6 +198,21 @@ for PACKAGE in ${PACKAGES} ; do
EOF
elif [[ ${PACKAGE} = gmp ]] ; then
download \
"ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" \
"${QP_ROOT}"/external/gmp.tar.bz2
execute << EOF
cd "\${QP_ROOT}"/external
tar --bzip2 --extract --file gmp.tar.bz2
rm gmp.tar.bz2
cd gmp*
./configure --prefix=$QP_ROOT && make -j 8
make install
EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then
# When changing version of irpf90, don't forget to update etc/irpf90.rc
@ -380,6 +401,12 @@ if [[ ${F77ZMQ} = $(not_found) ]] ; then
fail
fi
GMP=$(find_lib -lgmp)
if [[ ${ZLIB} = $(not_found) ]] ; then
error "GMP (gmp) is not installed."
fail
fi
OPAM=$(find_exe opam)
if [[ ${OPAM} = $(not_found) ]] ; then
error "OPAM (ocaml) package manager is not installed."
@ -443,7 +470,7 @@ else
echo "See ./configure --help for more details."
echo ""
fi
exit 0

2
docs/ref
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@ -4,7 +4,7 @@
* option provider :option:`name_of_module provider`
* subroutine :c:func:`my_subroutine`
* module :ref:`module`
* provider :c:data:`my_subroutine`
* provider :c:data:`my_provider`
* qp_command :ref:`qp_command`
* linux command :command:`qp_command`
* linux command with option :command:`qp_command -o`

69
docs/source/_static/dependencies_func.fig Normal file
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@ -0,0 +1,69 @@
#FIG 3.2 Produced by xfig version 3.2.5c
Landscape
Center
Metric
A4
100.00
Single
-2
1200 2
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

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5
docs/source/_static/links.rst
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@ -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`

3
docs/source/index.rst
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@ -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

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docs/source/modules/ao_basis.rst
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docs/source/modules/ao_one_e_ints.rst
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docs/source/modules/ao_two_e_erf_ints.rst
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@ -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`

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.. _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

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.. _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))

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.. _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`

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@ -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`

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docs/source/modules/davidson.rst
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.. _module_davidson_dressed:
.. program:: davidson_dressed
.. default-role:: option
================
davidson_dressed
================
Davidson with single-column dressing.

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.. _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`

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.. _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`

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.. _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`

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.. _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`

3765
docs/source/modules/dft_utils_one_e.rst
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36
docs/source/modules/dressing.rst
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.. _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

114
docs/source/modules/electrons.rst
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.. _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`

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docs/source/modules/ezfio_files.rst
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.. _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`

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docs/source/modules/fci.rst
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@ -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`

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.. _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).

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.. _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`

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.. _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`

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.. _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`

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.. _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
-----------------------

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.. _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`

815
docs/source/modules/mo_basis.rst
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@ -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`

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.. _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`

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.. _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`

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.. _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`

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.. _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