mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
This commit is contained in:
commit
957dc8b502
32
.readthedocs.yaml
Normal file
32
.readthedocs.yaml
Normal file
@ -0,0 +1,32 @@
|
||||
# .readthedocs.yaml
|
||||
# Read the Docs configuration file
|
||||
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
|
||||
|
||||
# Required
|
||||
version: 2
|
||||
|
||||
# Set the OS, Python version and other tools you might need
|
||||
build:
|
||||
os: ubuntu-22.04
|
||||
tools:
|
||||
python: "3.12"
|
||||
# You can also specify other tool versions:
|
||||
# nodejs: "19"
|
||||
# rust: "1.64"
|
||||
# golang: "1.19"
|
||||
|
||||
# Build documentation in the "docs/" directory with Sphinx
|
||||
sphinx:
|
||||
configuration: docs/source/conf.py
|
||||
|
||||
# Optionally build your docs in additional formats such as PDF and ePub
|
||||
# formats:
|
||||
# - pdf
|
||||
# - epub
|
||||
|
||||
# Optional but recommended, declare the Python requirements required
|
||||
# to build your documentation
|
||||
# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
|
||||
python:
|
||||
install:
|
||||
- requirements: docs/requirements.txt
|
2
Makefile
2
Makefile
@ -2,4 +2,4 @@ default: build.ninja
|
||||
bash -c "source quantum_package.rc ; ninja"
|
||||
|
||||
build.ninja:
|
||||
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
|
||||
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
|
||||
|
@ -1,3 +1,10 @@
|
||||
**Important**: The Intel ifx compiler is not able to produce correct
|
||||
executables for Quantum Package. Please use ifort as long as you can, and
|
||||
consider switching to gfortran in the long term.
|
||||
|
||||
---
|
||||
|
||||
|
||||
# Quantum Package 2.2
|
||||
|
||||
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
||||
|
@ -224,14 +224,18 @@ def write_ezfio(res, filename):
|
||||
exponent += [p.expo for p in b.prim]
|
||||
ang_mom.append(str.count(s, "z"))
|
||||
shell_prim_num.append(len(b.prim))
|
||||
shell_index += [nshell_tot+1] * len(b.prim)
|
||||
shell_index += [nshell_tot] * len(b.prim)
|
||||
|
||||
shell_num = len(ang_mom)
|
||||
assert(shell_index[0] == 1)
|
||||
assert(shell_index[-1] == shell_num)
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# W r i t e #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
ezfio.set_basis_basis("Read from ResultsFile")
|
||||
ezfio.set_basis_shell_num(len(ang_mom))
|
||||
ezfio.set_basis_shell_num(shell_num)
|
||||
ezfio.set_basis_basis_nucleus_index(nucl_index)
|
||||
ezfio.set_basis_prim_num(len(coefficient))
|
||||
|
||||
@ -309,10 +313,19 @@ def write_ezfio(res, filename):
|
||||
|
||||
MoMatrix = []
|
||||
sym0 = [i.sym for i in res.mo_sets[MO_type]]
|
||||
sym = [i.sym for i in res.mo_sets[MO_type]]
|
||||
sym = [i.sym for i in res.mo_sets[MO_type]]
|
||||
for i in range(len(sym)):
|
||||
sym[MOmap[i]] = sym0[i]
|
||||
|
||||
irrep = {}
|
||||
for i in sym:
|
||||
irrep[i] = 0
|
||||
|
||||
for i, j in enumerate(irrep.keys()):
|
||||
irrep[j] = i+1
|
||||
|
||||
sym = [ irrep[k] for k in sym ]
|
||||
|
||||
MoMatrix = []
|
||||
for i in range(len(MOs)):
|
||||
m = MOs[i]
|
||||
@ -329,6 +342,7 @@ def write_ezfio(res, filename):
|
||||
ezfio.set_mo_basis_mo_num(mo_num)
|
||||
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
||||
ezfio.set_mo_basis_mo_occ(OccNum)
|
||||
ezfio.set_mo_basis_mo_symmetry(sym)
|
||||
|
||||
print("OK")
|
||||
|
||||
|
@ -97,7 +97,7 @@ end
|
||||
|
||||
def get_repositories():
|
||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||
if f not in [".gitignore", "local"] ]
|
||||
if f not in [".gitignore", "local", "README.rst"] ]
|
||||
return sorted(l_result)
|
||||
|
||||
|
||||
|
@ -83,6 +83,7 @@ def main(arguments):
|
||||
elif charge <= 118: n_frozen += 43
|
||||
|
||||
elif arguments["--small"]:
|
||||
for charge in ezfio.nuclei_nucl_charge:
|
||||
if charge <= 4: pass
|
||||
elif charge <= 18: n_frozen += 1
|
||||
elif charge <= 36: n_frozen += 5
|
||||
|
23
bin/zcat
23
bin/zcat
@ -1,23 +0,0 @@
|
||||
#!/bin/bash
|
||||
|
||||
# On Darwin: try gzcat if available, otherwise use Python
|
||||
|
||||
if [[ $(uname -s) = Darwin ]] ; then
|
||||
which gzcat &> /dev/null
|
||||
if [[ $? -eq 0 ]] ; then
|
||||
exec gzcat $@
|
||||
else
|
||||
|
||||
exec python3 << EOF
|
||||
import sys
|
||||
import gzip
|
||||
with gzip.open("$1", "rt") as f:
|
||||
print(f.read())
|
||||
EOF
|
||||
fi
|
||||
else
|
||||
SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
|
||||
command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
|
||||
exec $command $@
|
||||
fi
|
||||
|
62
config/gfortran_mkl.cfg
Normal file
62
config/gfortran_mkl.cfg
Normal file
@ -0,0 +1,62 @@
|
||||
# Common flags
|
||||
##############
|
||||
#
|
||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
||||
# -I . : Include the curent directory (Mandatory)
|
||||
#
|
||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
#
|
||||
[COMMON]
|
||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
|
||||
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
||||
|
||||
# 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
|
||||
####################
|
||||
#
|
||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
||||
# It also enables optimizations that are not valid
|
||||
# for all standard-compliant programs. It turns on
|
||||
# -ffast-math and the Fortran-specific
|
||||
# -fno-protect-parens and -fstack-arrays.
|
||||
[OPT]
|
||||
FCFLAGS : -Ofast -mavx
|
||||
|
||||
# Profiling flags
|
||||
#################
|
||||
#
|
||||
[PROFILE]
|
||||
FC : -p -g
|
||||
FCFLAGS : -Ofast
|
||||
|
||||
# Debugging flags
|
||||
#################
|
||||
#
|
||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -fcheck=all -g
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
#
|
||||
[OPENMP]
|
||||
FC : -fopenmp
|
||||
IRPF90_FLAGS : --openmp
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
FC : ifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
FC : mpiifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
FC : ifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
FC : ifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
FC : mpiifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
FC : ifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic
|
||||
FC : ifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : mpiifort -fpic
|
||||
FC : mpiifort -fpic -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
||||
|
@ -6,7 +6,7 @@
|
||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||
#
|
||||
[COMMON]
|
||||
FC : ifort -fpic -diag-disable 5462
|
||||
FC : ifort -fpic -diag-disable=5462 -diag-disable=10448
|
||||
LAPACK_LIB : -mkl=parallel
|
||||
IRPF90 : irpf90
|
||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL
|
||||
|
10
configure
vendored
10
configure
vendored
@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
|
||||
unset CC
|
||||
unset CCXX
|
||||
|
||||
TREXIO_VERSION=2.3.2
|
||||
TREXIO_VERSION=2.4.2
|
||||
|
||||
# Force GCC instead of ICC for dependencies
|
||||
export CC=gcc
|
||||
@ -219,7 +219,7 @@ EOF
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
(make -j 8 || make) && make check && make -j 8 install
|
||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
||||
mv ninja "\${QP_ROOT}"/bin/
|
||||
EOF
|
||||
@ -233,7 +233,7 @@ EOF
|
||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
||||
make -j 8 && make -j 8 check && make -j 8 install
|
||||
(make -j 8 || make) && make check && make -j 8 install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
||||
|
||||
@ -245,7 +245,7 @@ EOF
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
(make -j 8 || make) && make check && make install
|
||||
EOF
|
||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
||||
|
||||
@ -257,7 +257,7 @@ EOF
|
||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||
cd qmckl-${VERSION}
|
||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
||||
make && make -j 4 check && make install
|
||||
(make -j 8 || make) && make check && make install
|
||||
EOF
|
||||
|
||||
|
||||
|
2
docs/ref
2
docs/ref
@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
|
||||
or use `IRPF90`_ and define
|
||||
_IRPF90: http://irpf90.ups-tlse.fr
|
||||
somewhere
|
||||
* References of published results with QP should be added into docs/source/research.bib in bibtex
|
||||
* References of published results with QP should be added into docs/source/references.bib in bibtex
|
||||
format
|
||||
|
@ -1,2 +1,2 @@
|
||||
sphinxcontrib-bibtex==0.4.0
|
||||
sphinx-rtd-theme==0.4.2
|
||||
sphinxcontrib-bibtex
|
||||
sphinx-rtd-theme
|
||||
|
@ -2,13 +2,13 @@
|
||||
Contributors
|
||||
============
|
||||
|
||||
The |qp| is maintained by
|
||||
The |qp| is maintained by
|
||||
|
||||
Anthony Scemama
|
||||
Anthony Scemama
|
||||
| `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
|
||||
| CNRS - Université Paul Sabatier
|
||||
| Toulouse, France
|
||||
| scemama@irsamc.ups-tlse.fr
|
||||
| scemama@irsamc.ups-tlse.fr
|
||||
|
||||
|
||||
Emmanuel Giner
|
||||
@ -18,27 +18,27 @@ Emmanuel Giner
|
||||
| emmanuel.giner@lct.jussieu.fr
|
||||
|
||||
|
||||
Thomas Applencourt
|
||||
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
|
||||
| Argonne, USA
|
||||
| tapplencourt@anl.gov
|
||||
|
||||
|
||||
|
||||
The following people have contributed to this project (by alphabetical order):
|
||||
|
||||
* Abdallah Ammar
|
||||
* Thomas Applencourt
|
||||
* Roland Assaraf
|
||||
* Pierrette Barbaresco
|
||||
* Anouar Benali
|
||||
* Chandler Bennet
|
||||
* Michel Caffarel
|
||||
* Vijay Gopal Chilkuri
|
||||
* Yann Damour
|
||||
* Grégoire David
|
||||
* Amanda Dumi
|
||||
* Anthony Ferté
|
||||
* Madeline Galbraith
|
||||
* Madeline Galbraith
|
||||
* Yann Garniron
|
||||
* Kevin Gasperich
|
||||
* Fabris Kossoski
|
||||
* Pierre-François Loos
|
||||
* Jean-Paul Malrieu
|
||||
* Antoine Marie
|
||||
* Barry Moore
|
||||
* Julien Paquier
|
||||
* Barthélémy Pradines
|
||||
@ -46,9 +46,11 @@ The following people have contributed to this project (by alphabetical order):
|
||||
* Nicolas Renon
|
||||
* Lorenzo Tenti
|
||||
* Julien Toulouse
|
||||
* Diata Traoré
|
||||
* Mikaël Véril
|
||||
|
||||
|
||||
If you have contributed and don't appear in this list, please modify this file
|
||||
If you have contributed and don't appear in this list, please modify the file
|
||||
`$QP_ROOT/docs/source/appendix/contributors.rst`
|
||||
and submit a pull request.
|
||||
|
||||
|
8
docs/source/appendix/references.rst
Normal file
8
docs/source/appendix/references.rst
Normal file
@ -0,0 +1,8 @@
|
||||
References
|
||||
==========
|
||||
|
||||
.. bibliography:: /references.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
@ -1,8 +0,0 @@
|
||||
Some research made with the |qp|
|
||||
================================
|
||||
|
||||
.. bibliography:: /research.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
|
||||
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||
config_file = configparser.ConfigParser()
|
||||
with open(EZFIO, 'r') as f:
|
||||
config_file.readfp(f)
|
||||
# config_file.readfp(f)
|
||||
config_file.read_file(f)
|
||||
for section in config_file.sections():
|
||||
doc = config_file.get(section, "doc")
|
||||
doc = " " + doc.replace("\n", "\n\n ")+"\n"
|
||||
|
@ -70,7 +70,7 @@ master_doc = 'index'
|
||||
#
|
||||
# This is also used if you do content translation via gettext catalogs.
|
||||
# Usually you set "language" from the command line for these cases.
|
||||
language = None
|
||||
language = "en"
|
||||
|
||||
# List of patterns, relative to source directory, that match files and
|
||||
# directories to ignore when looking for source files.
|
||||
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
|
||||
|
||||
# -- Extension configuration -------------------------------------------------
|
||||
|
||||
bibtex_bibfiles = [ "references.bib" ]
|
||||
|
||||
|
@ -39,9 +39,10 @@
|
||||
programmers_guide/programming
|
||||
programmers_guide/ezfio
|
||||
programmers_guide/plugins
|
||||
programmers_guide/plugins_tuto_intro
|
||||
programmers_guide/plugins_tuto_I
|
||||
programmers_guide/new_ks
|
||||
programmers_guide/index
|
||||
programmers_guide/plugins
|
||||
|
||||
|
||||
.. toctree::
|
||||
@ -52,5 +53,6 @@
|
||||
appendix/benchmarks
|
||||
appendix/license
|
||||
appendix/contributors
|
||||
appendix/references
|
||||
|
||||
|
||||
|
@ -11,25 +11,25 @@ The |qp|
|
||||
What it is
|
||||
==========
|
||||
|
||||
The |qp| is an open-source **programming environment** for quantum chemistry.
|
||||
It has been built from the **developper** point of view in order to help
|
||||
the design of new quantum chemistry methods,
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
|
||||
The |qp| is an open-source **programming environment** for quantum chemistry.
|
||||
It has been built from the **developper** point of view in order to help
|
||||
the design of new quantum chemistry methods,
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
|
||||
|
||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||
to use optimized selected configuration interaction |sCI| based on the
|
||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
||||
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`).
|
||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||
to use optimized selected configuration interaction |sCI| based on the
|
||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
||||
|FCI| quality for relatively large systems.
|
||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||
|
||||
|
||||
The main goal is the development of selected configuration interaction |sCI|
|
||||
methods and multi-reference perturbation theory |MRPT| in the
|
||||
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
|
||||
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
|
||||
|
||||
The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
determinants in the variational space, and thus gives a complete freedom in the methodological
|
||||
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
determinants in the variational space, and thus gives a complete freedom in the methodological
|
||||
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
|
||||
All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
|
||||
the collaborative development, and the development of new features.
|
||||
@ -40,20 +40,20 @@ What it is not
|
||||
==============
|
||||
|
||||
The |qp| is *not* a general purpose quantum chemistry program.
|
||||
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
|
||||
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
|
||||
Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs.
|
||||
|
||||
The |qp| has been designed specifically for |sCI|, so all the
|
||||
algorithms which are programmed are not adapted to run SCF or DFT calculations
|
||||
on thousands of atoms. Currently, the systems targeted have less than 600
|
||||
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
|
||||
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
|
||||
|
||||
The |qp| is *not* a massive production code. For conventional
|
||||
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
|
||||
existing standard production codes which are designed to make these methods run
|
||||
fast. Again, the role of the |qp| is to make life simple for the
|
||||
developer. Once a new method is developed and tested, the developer is encouraged
|
||||
to consider re-expressing it with an integral-driven formulation, and to
|
||||
to consider re-expressing it with an integral-driven formulation, and to
|
||||
implement the new method in open-source production codes, such as `NWChem`_
|
||||
or |GAMESS|.
|
||||
|
||||
|
@ -1,182 +0,0 @@
|
||||
@article{Bytautas_2009,
|
||||
doi = {10.1016/j.chemphys.2008.11.021},
|
||||
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
year = 2009,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {356},
|
||||
number = {1-3},
|
||||
pages = {64--75},
|
||||
author = {Laimutis Bytautas and Klaus Ruedenberg},
|
||||
title = {A priori identification of configurational deadwood},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Anderson_2018,
|
||||
doi = {10.1016/j.comptc.2018.08.017},
|
||||
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
|
||||
year = 2018,
|
||||
month = {oct},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {1142},
|
||||
pages = {66--77},
|
||||
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
|
||||
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
|
||||
journal = {Computational and Theoretical Chemistry}
|
||||
}
|
||||
|
||||
@article{Bender_1969,
|
||||
doi = {10.1103/physrev.183.23},
|
||||
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
year = 1969,
|
||||
month = {jul},
|
||||
publisher = {American Physical Society ({APS})},
|
||||
volume = {183},
|
||||
number = {1},
|
||||
pages = {23--30},
|
||||
author = {Charles F. Bender and Ernest R. Davidson},
|
||||
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||||
journal = {Phys. Rev.}
|
||||
}
|
||||
|
||||
@article{Whitten_1969,
|
||||
doi = {10.1063/1.1671985},
|
||||
url = {https://doi.org/10.1063%2F1.1671985},
|
||||
year = 1969,
|
||||
month = {dec},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {51},
|
||||
number = {12},
|
||||
pages = {5584--5596},
|
||||
author = {J. L. Whitten and Melvyn Hackmeyer},
|
||||
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Huron_1973,
|
||||
doi = {10.1063/1.1679199},
|
||||
url = {https://doi.org/10.1063%2F1.1679199},
|
||||
year = 1973,
|
||||
month = {jun},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {58},
|
||||
number = {12},
|
||||
pages = {5745--5759},
|
||||
author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
||||
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Knowles_1984,
|
||||
author="Peter J. Knowles and Nicholas C Handy",
|
||||
year=1984,
|
||||
journal={Chem. Phys. Letters},
|
||||
volume=111,
|
||||
pages="315--321",
|
||||
title="A New Determinant-based Full Configuration Interaction Method"
|
||||
}
|
||||
|
||||
|
||||
@article{Scemama_2013,
|
||||
author = {{Scemama}, A. and {Giner}, E.},
|
||||
title = "{An efficient implementation of Slater-Condon rules}",
|
||||
journal = {ArXiv [physics.comp-ph]},
|
||||
pages = {1311.6244},
|
||||
year = 2013,
|
||||
month = nov,
|
||||
url = {https://arxiv.org/abs/1311.6244}
|
||||
}
|
||||
|
||||
@article{Sharma_2017,
|
||||
doi = {10.1021/acs.jctc.6b01028},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
|
||||
year = 2017,
|
||||
month = {mar},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {13},
|
||||
number = {4},
|
||||
pages = {1595--1604},
|
||||
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
|
||||
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
@article{Holmes_2016,
|
||||
doi = {10.1021/acs.jctc.6b00407},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
|
||||
year = 2016,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {12},
|
||||
number = {8},
|
||||
pages = {3674--3680},
|
||||
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
|
||||
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
@article{Evangelisti_1983,
|
||||
doi = {10.1016/0301-0104(83)85011-3},
|
||||
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
year = 1983,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {75},
|
||||
number = {1},
|
||||
pages = {91--102},
|
||||
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
||||
title = {Convergence of an improved {CIPSI} algorithm},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
@article{Booth_2009,
|
||||
doi = {10.1063/1.3193710},
|
||||
url = {https://doi.org/10.1063%2F1.3193710},
|
||||
year = 2009,
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {131},
|
||||
number = {5},
|
||||
pages = {054106},
|
||||
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
|
||||
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Booth_2010,
|
||||
doi = {10.1063/1.3407895},
|
||||
url = {https://doi.org/10.1063%2F1.3407895},
|
||||
year = 2010,
|
||||
month = {may},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {17},
|
||||
pages = {174104},
|
||||
author = {George H. Booth and Ali Alavi},
|
||||
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Cleland_2010,
|
||||
doi = {10.1063/1.3302277},
|
||||
url = {https://doi.org/10.1063%2F1.3302277},
|
||||
year = 2010,
|
||||
month = {jan},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {4},
|
||||
pages = {041103},
|
||||
author = {Deidre Cleland and George H. Booth and Ali Alavi},
|
||||
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Garniron_2017b,
|
||||
doi = {10.1063/1.4992127},
|
||||
url = {https://doi.org/10.1063%2F1.4992127},
|
||||
year = 2017,
|
||||
month = {jul},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {147},
|
||||
number = {3},
|
||||
pages = {034101},
|
||||
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
||||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
@ -99,6 +99,71 @@ EZFIO parameters
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_grid_becke
|
||||
|
||||
if True, the number of angular and radial grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_grid
|
||||
|
||||
Number of radial grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_grid
|
||||
|
||||
Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: n_points_extra_final_grid
|
||||
|
||||
Total number of extra_grid points
|
||||
|
||||
|
||||
.. option:: extra_grid_type_sgn
|
||||
|
||||
Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
Default: 0
|
||||
|
||||
.. option:: thresh_extra_grid
|
||||
|
||||
threshold on the weight of a given extra_grid point
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_extra_grid_becke
|
||||
|
||||
if True, the number of angular and radial extra_grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_extra_grid
|
||||
|
||||
Number of radial extra_grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_extra_grid
|
||||
|
||||
Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
.. option:: extra_rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -122,6 +187,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
@ -156,6 +223,66 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra 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_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_extra_integral
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
|
||||
@ -223,6 +350,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -241,11 +373,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_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_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_per_atom
|
||||
|
||||
|
||||
@ -272,12 +453,28 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_transp
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_transp (n_points_final_grid,3)
|
||||
|
||||
|
||||
Transposed final_grid_points
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -304,6 +501,8 @@ Providers
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
Needed by:
|
||||
@ -317,6 +516,43 @@ Providers
|
||||
* :c:data:`n_pts_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_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_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
|
||||
@ -355,6 +591,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -373,11 +614,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_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_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_per_atom
|
||||
|
||||
|
||||
@ -404,12 +694,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_atomic_number
|
||||
@ -438,9 +722,77 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_per_atom (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
x,y,z coordinates of grid points_extra used for integration in 3d space
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_radial
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
@ -466,6 +818,8 @@ Providers
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -544,6 +898,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -562,11 +921,101 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_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_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_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_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom
|
||||
|
||||
|
||||
@ -593,12 +1042,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom_reverse
|
||||
@ -627,12 +1070,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -673,6 +1110,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -691,8 +1133,16 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
@ -714,9 +1164,148 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_final_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_final_grid
|
||||
|
||||
|
||||
Number of points_extra which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
* :c:data:`aos_in_r_array_extra_transp`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
Number of grid points_extra per atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_integration_angular
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_radial_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
|
||||
@ -744,9 +1333,17 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`act_mos_in_r_array`
|
||||
* :c:data:`alpha_dens_kin_in_r`
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_3`
|
||||
* :c:data:`aos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -759,6 +1356,14 @@ Providers
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_sr_pbe_w`
|
||||
* :c:data:`basis_mos_in_r_array`
|
||||
* :c:data:`core_density`
|
||||
* :c:data:`core_inact_act_mos_grad_in_r_array`
|
||||
* :c:data:`core_inact_act_mos_in_r_array`
|
||||
* :c:data:`core_inact_act_v_kl_contracted`
|
||||
* :c:data:`core_mos_in_r_array`
|
||||
* :c:data:`effective_alpha_dm`
|
||||
* :c:data:`effective_spin_dm`
|
||||
* :c:data:`elec_beta_num_grid_becke`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
@ -766,14 +1371,39 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_cas_ab_old`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd_trans`
|
||||
* :c:data:`full_occ_v_kl_cntrctd`
|
||||
* :c:data:`grad_total_cas_on_top_density`
|
||||
* :c:data:`inact_density`
|
||||
* :c:data:`inact_mos_in_r_array`
|
||||
* :c:data:`kinetic_density_generalized`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`mos_grad_in_r_array_tranp`
|
||||
* :c:data:`mos_grad_in_r_array_transp_3`
|
||||
* :c:data:`mos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mos_in_r_array_transp`
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`mos_lapl_in_r_array_tranp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_of_r_hf`
|
||||
* :c:data:`mu_of_r_prov`
|
||||
* :c:data:`mu_of_r_psi_cas`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_act_density_alpha`
|
||||
* :c:data:`one_e_act_density_beta`
|
||||
* :c:data:`one_e_cas_total_density`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_x_alpha_ao_sr_pbe`
|
||||
@ -789,6 +1419,8 @@ Providers
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
* :c:data:`total_cas_on_top_density`
|
||||
* :c:data:`virt_mos_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
@ -928,7 +1560,6 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
@ -960,10 +1591,31 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: r_gill
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: r_gill
|
||||
|
||||
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
@ -1001,6 +1653,43 @@ Providers
|
||||
* :c:data:`final_weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Weight function at grid points_extra : 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_extra are labelled by the
|
||||
other dimensions.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_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_extra`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
|
||||
@ -1032,6 +1721,37 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra 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_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -1043,7 +1763,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function cell_function_becke(r,atom_number)
|
||||
double precision function cell_function_becke(r, atom_number)
|
||||
|
||||
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||
@ -1067,7 +1787,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function derivative_knowles_function(alpha,m,x)
|
||||
double precision function derivative_knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
@ -1118,7 +1838,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function knowles_function(alpha,m,x)
|
||||
double precision function knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
||||
|
@ -21,7 +21,7 @@ The :c:func:`run_cipsi` subroutine iteratively:
|
||||
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
|
||||
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||
* Diagonalizes |H| in the enlarged internal space
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
|
||||
or deterministically, depending on :option:`perturbation do_pt2`
|
||||
* Extrapolates the variational energy by fitting
|
||||
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
|
||||
|
1
docs/source/programmers_guide/plugins_tuto_I.rst
Normal file
1
docs/source/programmers_guide/plugins_tuto_I.rst
Normal file
@ -0,0 +1 @@
|
||||
.. include:: ../../../plugins/local/tuto_plugins/tuto_I/tuto_I.rst
|
1
docs/source/programmers_guide/plugins_tuto_intro.rst
Normal file
1
docs/source/programmers_guide/plugins_tuto_intro.rst
Normal file
@ -0,0 +1 @@
|
||||
.. include:: ../../../plugins/README.rst
|
847
docs/source/references.bib
Normal file
847
docs/source/references.bib
Normal file
@ -0,0 +1,847 @@
|
||||
|
||||
@article{Ammar_2023,
|
||||
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {159},
|
||||
number = {11},
|
||||
year = {2023},
|
||||
month = sep,
|
||||
issn = {0021-9606},
|
||||
publisher = {AIP Publishing},
|
||||
doi = {10.1063/5.0163831}
|
||||
}
|
||||
|
||||
@article{Ammar_2023.2,
|
||||
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
volume = {19},
|
||||
number = {15},
|
||||
pages = {4883--4896},
|
||||
year = {2023},
|
||||
month = aug,
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.3c00257}
|
||||
}
|
||||
|
||||
@article{Damour_2023,
|
||||
author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
|
||||
title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
volume = {19},
|
||||
number = {1},
|
||||
pages = {221--234},
|
||||
year = {2023},
|
||||
month = jan,
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.2c01111}
|
||||
}
|
||||
|
||||
@article{Ammar_2022,
|
||||
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{Extension of selected configuration interaction for transcorrelated methods}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {157},
|
||||
number = {13},
|
||||
year = {2022},
|
||||
month = oct,
|
||||
issn = {0021-9606},
|
||||
publisher = {AIP Publishing},
|
||||
doi = {10.1063/5.0115524}
|
||||
}
|
||||
|
||||
@article{Ammar_2022.2,
|
||||
author = {Ammar, Abdallah and Giner, Emmanuel and Scemama, Anthony},
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||||
volume = {149},
|
||||
number = {6},
|
||||
pages = {064103},
|
||||
author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
||||
title = {Selected configuration interaction dressed by perturbation},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Giner_2017,
|
||||
doi = {10.1063/1.4984616},
|
||||
url = {https://doi.org/10.1063%2F1.4984616},
|
||||
year = 2017,
|
||||
month = {jun},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {146},
|
||||
number = {22},
|
||||
pages = {224108},
|
||||
author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
|
||||
title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Garniron_2017,
|
||||
doi = {10.1063/1.4980034},
|
||||
url = {https://doi.org/10.1063%2F1.4980034},
|
||||
year = 2017,
|
||||
month = {apr},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {146},
|
||||
number = {15},
|
||||
pages = {154107},
|
||||
author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
|
||||
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Garniron_2017.2,
|
||||
doi = {10.1063/1.4992127},
|
||||
url = {https://doi.org/10.1063%2F1.4992127},
|
||||
year = 2017,
|
||||
month = {jul},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {147},
|
||||
number = {3},
|
||||
pages = {034101},
|
||||
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
||||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Giner_2017.2,
|
||||
doi = {10.1016/j.comptc.2017.03.001},
|
||||
url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
|
||||
year = 2017,
|
||||
month = {sep},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {1116},
|
||||
pages = {134--140},
|
||||
author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
|
||||
title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
|
||||
journal = {Computational and Theoretical Chemistry}
|
||||
}
|
||||
|
||||
@article{Giner_2017.3,
|
||||
author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
|
||||
title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
|
||||
journal = {Journal of Chemical Theory and Computation},
|
||||
volume = {13},
|
||||
number = {2},
|
||||
pages = {475-487},
|
||||
year = {2017},
|
||||
doi = {10.1021/acs.jctc.6b00827},
|
||||
note ={PMID: 28094936},
|
||||
URL = {https://doi.org/10.1021/acs.jctc.6b00827},
|
||||
eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
|
||||
}
|
||||
|
||||
@article{Giner2016Mar,
|
||||
author = {Giner, Emmanuel and Angeli, Celestino},
|
||||
title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {144},
|
||||
number = {10},
|
||||
pages = {104104},
|
||||
year = {2016},
|
||||
month = {Mar},
|
||||
issn = {0021-9606},
|
||||
publisher = {American Institute of Physics},
|
||||
doi = {10.1063/1.4943187}
|
||||
}
|
||||
@article{Giner_2016,
|
||||
doi = {10.1063/1.4940781},
|
||||
url = {https://doi.org/10.1063%2F1.4940781},
|
||||
year = 2016,
|
||||
month = {feb},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {144},
|
||||
number = {6},
|
||||
pages = {064101},
|
||||
author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
|
||||
title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Caffarel_2016,
|
||||
doi = {10.1063/1.4947093},
|
||||
url = {https://doi.org/10.1063%2F1.4947093},
|
||||
year = 2016,
|
||||
month = {apr},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {144},
|
||||
number = {15},
|
||||
pages = {151103},
|
||||
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@incollection{Caffarel_2016.2,
|
||||
doi = {10.1021/bk-2016-1234.ch002},
|
||||
url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
|
||||
year = 2016,
|
||||
month = {jan},
|
||||
publisher = {American Chemical Society},
|
||||
pages = {15--46},
|
||||
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
|
||||
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
|
||||
booktitle = {{ACS} Symposium Series}
|
||||
}
|
||||
@article{Giner_2015,
|
||||
doi = {10.1063/1.4905528},
|
||||
url = {https://doi.org/10.1063%2F1.4905528},
|
||||
year = 2015,
|
||||
month = {jan},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {142},
|
||||
number = {4},
|
||||
pages = {044115},
|
||||
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
||||
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Giner2015Sep,
|
||||
author = {Giner, Emmanuel and Angeli, Celestino},
|
||||
title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {143},
|
||||
number = {12},
|
||||
pages = {124305},
|
||||
year = {2015},
|
||||
month = {Sep},
|
||||
issn = {0021-9606},
|
||||
publisher = {American Institute of Physics},
|
||||
doi = {10.1063/1.4931639}
|
||||
}
|
||||
|
||||
@article{Scemama_2014,
|
||||
doi = {10.1063/1.4903985},
|
||||
url = {https://doi.org/10.1063%2F1.4903985},
|
||||
year = 2014,
|
||||
month = {dec},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {141},
|
||||
number = {24},
|
||||
pages = {244110},
|
||||
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
|
||||
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Caffarel_2014,
|
||||
doi = {10.1021/ct5004252},
|
||||
url = {https://doi.org/10.1021%2Fct5004252},
|
||||
year = 2014,
|
||||
month = {nov},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {10},
|
||||
number = {12},
|
||||
pages = {5286--5296},
|
||||
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
|
||||
title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
@article{Giner_2013,
|
||||
doi = {10.1139/cjc-2013-0017},
|
||||
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
|
||||
year = 2013,
|
||||
month = {sep},
|
||||
publisher = {Canadian Science Publishing},
|
||||
volume = {91},
|
||||
number = {9},
|
||||
pages = {879--885},
|
||||
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
|
||||
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
|
||||
journal = {Canadian Journal of Chemistry}
|
||||
}
|
||||
|
||||
@article{Scemama2013Nov,
|
||||
author = {Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{An efficient implementation of Slater-Condon rules}},
|
||||
journal = {arXiv},
|
||||
year = {2013},
|
||||
month = {Nov},
|
||||
eprint = {1311.6244},
|
||||
url = {https://arxiv.org/abs/1311.6244}
|
||||
}
|
||||
|
||||
|
||||
|
||||
@article{Bytautas_2009,
|
||||
doi = {10.1016/j.chemphys.2008.11.021},
|
||||
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
year = 2009,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {356},
|
||||
number = {1-3},
|
||||
pages = {64--75},
|
||||
author = {Laimutis Bytautas and Klaus Ruedenberg},
|
||||
title = {A priori identification of configurational deadwood},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Anderson_2018,
|
||||
doi = {10.1016/j.comptc.2018.08.017},
|
||||
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
|
||||
year = 2018,
|
||||
month = {oct},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {1142},
|
||||
pages = {66--77},
|
||||
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
|
||||
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
|
||||
journal = {Computational and Theoretical Chemistry}
|
||||
}
|
||||
|
||||
@article{Bender_1969,
|
||||
doi = {10.1103/physrev.183.23},
|
||||
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
year = 1969,
|
||||
month = {jul},
|
||||
publisher = {American Physical Society ({APS})},
|
||||
volume = {183},
|
||||
number = {1},
|
||||
pages = {23--30},
|
||||
author = {Charles F. Bender and Ernest R. Davidson},
|
||||
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||||
journal = {Phys. Rev.}
|
||||
}
|
||||
|
||||
@article{Whitten_1969,
|
||||
doi = {10.1063/1.1671985},
|
||||
url = {https://doi.org/10.1063%2F1.1671985},
|
||||
year = 1969,
|
||||
month = {dec},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {51},
|
||||
number = {12},
|
||||
pages = {5584--5596},
|
||||
author = {J. L. Whitten and Melvyn Hackmeyer},
|
||||
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Huron_1973,
|
||||
doi = {10.1063/1.1679199},
|
||||
url = {https://doi.org/10.1063%2F1.1679199},
|
||||
year = 1973,
|
||||
month = {jun},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {58},
|
||||
number = {12},
|
||||
pages = {5745--5759},
|
||||
author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
||||
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Knowles_1984,
|
||||
author="Peter J. Knowles and Nicholas C Handy",
|
||||
year=1984,
|
||||
journal={Chem. Phys. Letters},
|
||||
volume=111,
|
||||
pages="315--321",
|
||||
title="A New Determinant-based Full Configuration Interaction Method"
|
||||
}
|
||||
|
||||
|
||||
@article{Sharma_2017,
|
||||
doi = {10.1021/acs.jctc.6b01028},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
|
||||
year = 2017,
|
||||
month = {mar},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {13},
|
||||
number = {4},
|
||||
pages = {1595--1604},
|
||||
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
|
||||
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
@article{Holmes_2016,
|
||||
doi = {10.1021/acs.jctc.6b00407},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
|
||||
year = 2016,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {12},
|
||||
number = {8},
|
||||
pages = {3674--3680},
|
||||
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
|
||||
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
@article{Evangelisti_1983,
|
||||
doi = {10.1016/0301-0104(83)85011-3},
|
||||
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
year = 1983,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {75},
|
||||
number = {1},
|
||||
pages = {91--102},
|
||||
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
||||
title = {Convergence of an improved {CIPSI} algorithm},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
@article{Booth_2009,
|
||||
doi = {10.1063/1.3193710},
|
||||
url = {https://doi.org/10.1063%2F1.3193710},
|
||||
year = 2009,
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {131},
|
||||
number = {5},
|
||||
pages = {054106},
|
||||
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
|
||||
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Booth_2010,
|
||||
doi = {10.1063/1.3407895},
|
||||
url = {https://doi.org/10.1063%2F1.3407895},
|
||||
year = 2010,
|
||||
month = {may},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {17},
|
||||
pages = {174104},
|
||||
author = {George H. Booth and Ali Alavi},
|
||||
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Cleland_2010,
|
||||
doi = {10.1063/1.3302277},
|
||||
url = {https://doi.org/10.1063%2F1.3302277},
|
||||
year = 2010,
|
||||
month = {jan},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {4},
|
||||
pages = {041103},
|
||||
author = {Deidre Cleland and George H. Booth and Ali Alavi},
|
||||
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Garniron_2017b,
|
||||
doi = {10.1063/1.4992127},
|
||||
url = {https://doi.org/10.1063%2F1.4992127},
|
||||
year = 2017,
|
||||
month = {jul},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {147},
|
||||
number = {3},
|
||||
pages = {034101},
|
||||
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
||||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
|
||||
|
@ -120,7 +120,9 @@ function qp()
|
||||
if [[ $? -eq 0 ]] ; then
|
||||
COMMAND='qp_$@'
|
||||
eval "$COMMAND" "${EZFIO_FILE}"
|
||||
result=$?
|
||||
unset COMMAND
|
||||
return $result
|
||||
else
|
||||
_qp_usage
|
||||
fi
|
||||
|
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
|
||||
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
|
||||
Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
|
@ -26,8 +26,7 @@ let of_string = function
|
||||
| "J" | "j" -> J
|
||||
| "K" | "k" -> K
|
||||
| "L" | "l" -> L
|
||||
| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L,
|
||||
not "^x^"."))
|
||||
| x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L, not "^x^"."))
|
||||
|
||||
let of_char = function
|
||||
| 'S' | 's' -> S
|
||||
|
@ -22,10 +22,15 @@ let of_string ~units s =
|
||||
}
|
||||
| [ name; x; y; z ] ->
|
||||
let e = Element.of_string name in
|
||||
{ element = e ;
|
||||
charge = Element.to_charge e;
|
||||
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
|
||||
}
|
||||
begin
|
||||
try
|
||||
{ element = e ;
|
||||
charge = Element.to_charge e;
|
||||
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
|
||||
}
|
||||
with
|
||||
| err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
|
||||
end
|
||||
| _ -> raise (AtomError s)
|
||||
|
||||
|
||||
|
@ -17,7 +17,7 @@ let read in_channel at_number =
|
||||
(** Find an element in the basis set file *)
|
||||
let find in_channel element =
|
||||
seek_in in_channel 0;
|
||||
let element_read = ref Element.X in
|
||||
let element_read = ref Element.Og in
|
||||
while !element_read <> element
|
||||
do
|
||||
let buffer = input_line in_channel in
|
||||
|
@ -4,7 +4,7 @@ open Qptypes
|
||||
exception ElementError of string
|
||||
|
||||
type t = X
|
||||
|
||||
|
||||
|H |He
|
||||
|Li|Be |B |C |N |O |F |Ne
|
||||
|Na|Mg |Al|Si|P |S |Cl|Ar
|
||||
@ -20,7 +20,7 @@ type t = X
|
||||
|
||||
let of_string x =
|
||||
match (String.capitalize_ascii (String.lowercase_ascii x)) with
|
||||
| "X" | "Dummy" -> X
|
||||
| "X" | "Ghost" -> X
|
||||
| "H" | "Hydrogen" -> H
|
||||
| "He" | "Helium" -> He
|
||||
| "Li" | "Lithium" -> Li
|
||||
@ -265,7 +265,7 @@ let to_string = function
|
||||
|
||||
|
||||
let to_long_string = function
|
||||
| X -> "Dummy"
|
||||
| X -> "Ghost"
|
||||
| H -> "Hydrogen"
|
||||
| He -> "Helium"
|
||||
| Li -> "Lithium"
|
||||
@ -492,20 +492,20 @@ let to_charge c =
|
||||
| No -> 102
|
||||
| Lr -> 103
|
||||
| Rf -> 104
|
||||
| Db -> 105
|
||||
| Sg -> 106
|
||||
| Bh -> 107
|
||||
| Hs -> 108
|
||||
| Mt -> 109
|
||||
| Ds -> 110
|
||||
| Rg -> 111
|
||||
| Cn -> 112
|
||||
| Nh -> 113
|
||||
| Fl -> 114
|
||||
| Mc -> 115
|
||||
| Lv -> 116
|
||||
| Ts -> 117
|
||||
| Og -> 118
|
||||
| Db -> 105
|
||||
| Sg -> 106
|
||||
| Bh -> 107
|
||||
| Hs -> 108
|
||||
| Mt -> 109
|
||||
| Ds -> 110
|
||||
| Rg -> 111
|
||||
| Cn -> 112
|
||||
| Nh -> 113
|
||||
| Fl -> 114
|
||||
| Mc -> 115
|
||||
| Lv -> 116
|
||||
| Ts -> 117
|
||||
| Og -> 118
|
||||
in Charge.of_int result
|
||||
|
||||
|
||||
@ -565,7 +565,7 @@ let of_charge c = match (Charge.to_int c) with
|
||||
| 52 -> Te
|
||||
| 53 -> I
|
||||
| 54 -> Xe
|
||||
| 55 -> Cs
|
||||
| 55 -> Cs
|
||||
| 56 -> Ba
|
||||
| 57 -> La
|
||||
| 58 -> Ce
|
||||
@ -880,7 +880,7 @@ let vdw_radius x =
|
||||
| Ts -> None
|
||||
| Og -> None
|
||||
in
|
||||
match result x with
|
||||
match result x with
|
||||
| Some y -> Some (Positive_float.of_float @@ Units.angstrom_to_bohr *. y )
|
||||
| None -> None
|
||||
|
||||
|
@ -142,13 +142,21 @@ let of_xyz_string
|
||||
result
|
||||
|
||||
|
||||
let regexp_r = Str.regexp {|
|}
|
||||
let regexp_t = Str.regexp {| |}
|
||||
|
||||
|
||||
let of_xyz_file
|
||||
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
||||
?(units=Units.Angstrom)
|
||||
filename =
|
||||
let lines =
|
||||
match Io_ext.input_lines filename with
|
||||
Io_ext.input_lines filename
|
||||
|> List.map (fun s -> Str.global_replace regexp_r "" s)
|
||||
|> List.map (fun s -> Str.global_replace regexp_t " " s)
|
||||
in
|
||||
let lines =
|
||||
match lines with
|
||||
| natoms :: title :: rest ->
|
||||
let natoms =
|
||||
try
|
||||
@ -173,6 +181,8 @@ let of_zmt_file
|
||||
?(units=Units.Angstrom)
|
||||
filename =
|
||||
Io_ext.read_all filename
|
||||
|> Str.global_replace regexp_r ""
|
||||
|> Str.global_replace regexp_t " "
|
||||
|> Zmatrix.of_string
|
||||
|> Zmatrix.to_xyz_string
|
||||
|> of_xyz_string ~charge ~multiplicity ~units
|
||||
|
@ -24,7 +24,9 @@ let of_string ~units s =
|
||||
let l = s
|
||||
|> String_ext.split ~on:' '
|
||||
|> List.filter (fun x -> x <> "")
|
||||
|> list_map float_of_string
|
||||
|> list_map (fun x ->
|
||||
try float_of_string x with
|
||||
| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
|
||||
|> Array.of_list
|
||||
in
|
||||
{ x = l.(0) *. f ;
|
||||
|
@ -6,8 +6,8 @@ type element =
|
||||
| Element of Element.t
|
||||
| Int_elem of (Nucl_number.t * Element.t)
|
||||
|
||||
(** Handle dummy atoms placed on bonds *)
|
||||
let dummy_centers ~threshold ~molecule ~nuclei =
|
||||
(** Handle ghost atoms placed on bonds *)
|
||||
let ghost_centers ~threshold ~molecule ~nuclei =
|
||||
let d =
|
||||
Molecule.distance_matrix molecule
|
||||
in
|
||||
@ -68,11 +68,11 @@ let run ?o b au c d m p cart xyz_file =
|
||||
(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
|
||||
~multiplicity:(Multiplicity.of_int m) )
|
||||
in
|
||||
let dummy =
|
||||
dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
|
||||
let ghost =
|
||||
ghost_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
|
||||
in
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
molecule.Molecule.nuclei @ ghost
|
||||
in
|
||||
|
||||
|
||||
@ -145,8 +145,6 @@ let run ?o b au c d m p cart xyz_file =
|
||||
| i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k)
|
||||
| _ -> failwith "Expected format is int,Element:basis"
|
||||
in Int_elem result
|
||||
and basis =
|
||||
String.lowercase_ascii basis
|
||||
in
|
||||
let key =
|
||||
match elem with
|
||||
@ -313,7 +311,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
}
|
||||
in
|
||||
let nuclei =
|
||||
molecule.Molecule.nuclei @ dummy
|
||||
molecule.Molecule.nuclei @ ghost
|
||||
in
|
||||
|
||||
|
||||
@ -491,11 +489,7 @@ let run ?o b au c d m p cart xyz_file =
|
||||
|> List.rev
|
||||
|> list_map (fun (x,i) ->
|
||||
try
|
||||
let e =
|
||||
match x.Atom.element with
|
||||
| Element.X -> Element.H
|
||||
| e -> e
|
||||
in
|
||||
let e = x.Atom.element in
|
||||
let key =
|
||||
Int_elem (i,x.Atom.element)
|
||||
in
|
||||
@ -507,9 +501,15 @@ let run ?o b au c d m p cart xyz_file =
|
||||
in
|
||||
try
|
||||
Basis.read_element (basis_channel key) i e
|
||||
with Not_found ->
|
||||
failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
|
||||
(Element.to_string x.Atom.element) )
|
||||
with _ ->
|
||||
try
|
||||
if e = Element.X then
|
||||
Basis.read_element (basis_channel key) i (Element.H)
|
||||
else
|
||||
raise Not_found
|
||||
with Not_found ->
|
||||
failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
|
||||
(Element.to_string x.Atom.element) )
|
||||
with
|
||||
| End_of_file -> failwith
|
||||
("Element "^(Element.to_string x.Atom.element)^" not found in basis set.")
|
||||
@ -710,9 +710,9 @@ If a file with the same name as the basis set exists, this file will be read. O
|
||||
arg=With_arg "<int>";
|
||||
doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
|
||||
|
||||
{ opt=Optional ; short='d'; long="dummy";
|
||||
{ opt=Optional ; short='g'; long="ghost";
|
||||
arg=With_arg "<float>";
|
||||
doc="Add dummy atoms. x * (covalent radii of the atoms)."} ;
|
||||
doc="Add ghost atoms. x * (covalent radii of the atoms)."} ;
|
||||
|
||||
{ opt=Optional ; short='m'; long="multiplicity";
|
||||
arg=With_arg "<int>";
|
||||
@ -756,8 +756,8 @@ If a file with the same name as the basis set exists, this file will be read. O
|
||||
int_of_string x )
|
||||
in
|
||||
|
||||
let dummy =
|
||||
match Command_line.get "dummy" with
|
||||
let ghost =
|
||||
match Command_line.get "ghost" with
|
||||
| None -> 0.
|
||||
| Some x -> float_of_string x
|
||||
in
|
||||
@ -782,7 +782,7 @@ If a file with the same name as the basis set exists, this file will be read. O
|
||||
| x::_ -> x
|
||||
in
|
||||
|
||||
run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
|
||||
run ?o:output basis au charge ghost multiplicity pseudo cart xyz_filename
|
||||
)
|
||||
with
|
||||
(* | Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt *)
|
||||
|
131
plugins/README.rst
Normal file
131
plugins/README.rst
Normal file
@ -0,0 +1,131 @@
|
||||
==============================
|
||||
Tutorial for creating a plugin
|
||||
==============================
|
||||
|
||||
Introduction: what is a plugin, and what tutorial will be about ?
|
||||
=================================================================
|
||||
|
||||
The |QP| is split into two kinds of routines/global variables (i.e. *providers*):
|
||||
1) the **core modules** locatedin qp2/src/, which contains all the bulk of a quantum chemistry software (integrals, matrix elements between Slater determinants, linear algebra routines, DFT stuffs etc..)
|
||||
2) the **plugins** which are external routines/*providers* connected to the qp2/src/ routines/*providers*.
|
||||
|
||||
More precisely, a **plugin** of the |QP| is a directory where you can create routines,
|
||||
providers and executables that use all the global variables/functions/routines already created
|
||||
in the modules of qp2/src or in other plugins.
|
||||
|
||||
Instead of giving a theoretical lecture on what is a plugin,
|
||||
we will go through a series of examples that allow you to do the following thing:
|
||||
|
||||
1) print out **one- and two-electron integrals** on the AO/MO basis, creates two providers which manipulate these objects, print out these providers,
|
||||
|
||||
2) browse the **Slater determinants stored** in the |EZFIO| wave function and compute their matrix elements,
|
||||
|
||||
3) build the **Hamiltonian matrix** and **diagonalize** it either with **Lapack or Davidson**,
|
||||
|
||||
4) print out the **one- and two-electron rdms**,
|
||||
|
||||
5) obtain the **AOs** and **MOs** on the **DFT grid**, together with the **density**,
|
||||
|
||||
How the tutorial will be done
|
||||
-----------------------------
|
||||
|
||||
This tuto is as follows:
|
||||
|
||||
1) you **READ THIS FILE UNTIL THE END** in order to get the big picture and vocabulary,
|
||||
|
||||
2) you go to the directory :file:`qp2/plugins/tuto_plugins/` and you will find detailed tutorials for each of the 5 examples.
|
||||
|
||||
Creating a plugin: the basic
|
||||
----------------------------
|
||||
|
||||
The first thing to do is to be in the QPSH mode: you execute the qp2/bin/qpsh script that essentially loads all
|
||||
the environement variables and allows for the completion of command lines in bash (that is an AMAZING feature :)
|
||||
|
||||
Then, you need to known **where** you want to create your plugin, and what is the **name** of the plugin.
|
||||
|
||||
.. important::
|
||||
|
||||
The plugins are **NECESSARILY** located in qp2/plugins/, and from there you can create any structures of directories.
|
||||
|
||||
|
||||
Ex: If you want to create a plugin named "my_fancy_plugin" in the directory plugins/plugins_test/,
|
||||
this goes with the command
|
||||
|
||||
.. code:: bash
|
||||
|
||||
qp plugins create -n my_fancy_plugin -r plugins_test/
|
||||
|
||||
Then, to create the plugin of your dreams, the two questions you need to answer are the following:
|
||||
|
||||
1) What do I **need** to compute what I want, which means what are the **objects** that I need ?
|
||||
|
||||
There are two kind of objects:
|
||||
|
||||
+ the *routines/functions*:
|
||||
|
||||
Ex: Linear algebra routines, integration routines etc ...
|
||||
|
||||
+ the global variables which are called the *providers*:
|
||||
|
||||
Ex: one-electron integrals, Slater determinants, density matrices etc ...
|
||||
|
||||
2) **Where do I find** these objects ?
|
||||
|
||||
The objects (routines/functions/providers) are necessarily created in other *modules/plugins*.
|
||||
|
||||
.. seealso::
|
||||
|
||||
The routine :c:func:`lapack_diagd` (which diagonalises a real hermitian matrix) is located in the file
|
||||
:file:`qp2/src/utils/linear_algebra.irp.f`
|
||||
therefore it "belongs" to the module :ref:`module_utils`
|
||||
|
||||
The routine :c:func:`ao_to_mo` (which converts a given matrix A from the AO basis to the MO basis) is located in the file
|
||||
:file:`qp2/src/mo_one_e_ints/ao_to_mo.irp.f`
|
||||
therefore it "belongs" to the module :ref:`module_mo_one_e_ints`
|
||||
|
||||
The provider :c:data:`ao_one_e_integrals` (which is the integrals of one-body part of H on the AO basis) is located in the file
|
||||
:file:`qp2/src/ao_one_e_ints/ao_one_e_ints.irp.f`
|
||||
therefore it belongs to the module :ref:`module_ao_one_e_ints`
|
||||
|
||||
The provider :c:data:`one_e_dm_mo_beta_average` (which is the state average beta density matrix on the MO basis) is located in the file
|
||||
:file:`qp2/src/determinants/density_matrix.irp.f`
|
||||
therefore it belongs to the module :ref:`module_determinants`
|
||||
|
||||
To import all the variables that you need, you just need to write the name of the plugins in the :file:`NEED` file .
|
||||
|
||||
To import all the variables/routines of the module :ref:`module_utils`, :ref:`module_determinants` and :ref:`module_mo_one_e_ints`, the :file:`NEED` file you will need is simply the following:
|
||||
|
||||
.. code:: bash
|
||||
|
||||
cat NEED
|
||||
|
||||
utils
|
||||
determinants
|
||||
mo_one_e_ints
|
||||
|
||||
|
||||
.. important::
|
||||
|
||||
There are **many** routines/providers in the core modules of QP.
|
||||
|
||||
Nevertheless, as everything is coded with the |IRPF90|, you can use the following amazing tools: :command:`irpman`
|
||||
|
||||
:command:`irpman` can be used in command line in bash to obtain all the info on a routine or variable !
|
||||
|
||||
|
||||
Example: execute the following command line :
|
||||
|
||||
.. code:: bash
|
||||
|
||||
irpman ao_one_e_integrals
|
||||
|
||||
Then all the information you need on :c:data:`ao_one_e_integrals` will appear on the screen.
|
||||
This includes
|
||||
|
||||
- **where** the provider is created, (*i.e.* the actual file where the provider is designed)
|
||||
- the **type** of the provider (*i.e.* a logical, integer etc ...)
|
||||
- the **dimension** if it is an array,
|
||||
- what other *providers* are **needed** to build this provider,
|
||||
- what other *providers* **need** this provider.
|
||||
|
||||
|
@ -37,14 +37,6 @@ function run_sd() {
|
||||
eq $energy1 $1 $thresh
|
||||
}
|
||||
|
||||
@test "O2 CAS" {
|
||||
qp set_file o2_cas.gms.ezfio
|
||||
qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
|
||||
run -149.72435425 3.e-4 10000
|
||||
qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
|
||||
run_md -0.1160222327 1.e-6
|
||||
}
|
||||
|
||||
|
||||
@test "LiF RHF" {
|
||||
qp set_file lif.ezfio
|
||||
|
@ -322,6 +322,12 @@ END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, noL_0e]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! < Phi_left | L | Phi_right >
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, ipoint
|
||||
double precision :: t0, t1
|
||||
@ -330,10 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
|
||||
double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
||||
|
||||
|
||||
call wall_time(t0)
|
||||
print*, " Providing noL_0e ..."
|
||||
|
||||
if(elec_alpha_num .eq. elec_beta_num) then
|
||||
|
||||
allocate(tmp(elec_beta_num))
|
||||
@ -708,11 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
|
||||
|
||||
endif
|
||||
|
||||
call wall_time(t1)
|
||||
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
|
||||
|
||||
print*, " noL_0e = ", noL_0e
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -107,8 +107,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
print *, ' providing int2_grad1_u12_ao_transp ...'
|
||||
call wall_time(wall0)
|
||||
!print *, ' providing int2_grad1_u12_ao_transp ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
if(test_cycle_tc) then
|
||||
|
||||
@ -142,15 +142,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
||||
|
||||
endif
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
|
||||
call print_memory_usage()
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
|
||||
|
||||
implicit none
|
||||
integer :: ipoint
|
||||
@ -159,7 +159,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE int2_grad1_u12_ao_transp
|
||||
|
||||
!print *, ' providing int2_grad1_u12_bimo_transp'
|
||||
!print *, ' providing int2_grad1_u12_bimo_transp ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
@ -167,33 +167,35 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
|
||||
!$OMP PRIVATE (ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
|
||||
!$OMP DO SCHEDULE (dynamic)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
enddo
|
||||
do ipoint = 1, n_points_final_grid
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,1,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,2,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp (1,1,3,ipoint), size(int2_grad1_u12_ao_transp , 1) &
|
||||
, int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
!FREE int2_grad1_u12_ao_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!call wall_time(wall0)
|
||||
!print *, ' Providing int2_grad1_u12_bimo_t ...'
|
||||
!print *, ' providing int2_grad1_u12_bimo_t ...'
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
PROVIDE int2_grad1_u12_bimo_transp
|
||||
@ -211,17 +213,21 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid,
|
||||
FREE int2_grad1_u12_bimo_transp
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
|
||||
!print *, ' wall time for int2_grad1_u12_bimo_t (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
|
||||
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ipoint
|
||||
integer :: i, j, ipoint
|
||||
double precision :: wall0, wall1
|
||||
|
||||
!call wall_time(wall0)
|
||||
!print *, ' providing int2_grad1_u12_ao_t ...'
|
||||
|
||||
PROVIDE int2_grad1_u12_ao
|
||||
|
||||
@ -235,6 +241,10 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3,
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!call wall_time(wall1)
|
||||
!print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
|
||||
!call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
@ -275,8 +285,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
||||
call wall_time(wall0)
|
||||
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -300,8 +310,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
|
||||
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||
|
||||
call wall_time(wall1)
|
||||
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
||||
!call wall_time(wall1)
|
||||
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -323,8 +333,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
|
||||
double precision :: xyz
|
||||
double precision :: wall0, wall1
|
||||
|
||||
print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
||||
call wall_time(wall0)
|
||||
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
||||
!call wall_time(wall0)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
@ -343,8 +353,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(wall1)
|
||||
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
||||
!call wall_time(wall1)
|
||||
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
|
||||
endif
|
||||
|
||||
return
|
||||
end subroutine give_integrals_3_body_bi_ort_spin
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -168,7 +168,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
|
||||
integral = integral + tmp * final_weight_at_r_vector(ipoint)
|
||||
enddo
|
||||
|
||||
end subroutine give_integrals_3_body_bi_ort
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -16,10 +16,10 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
|
||||
integer :: m, n, p, q
|
||||
|
||||
bi_ortho_mo_ints = 0.d0
|
||||
do m = 1, ao_num
|
||||
do p = 1, ao_num
|
||||
do n = 1, ao_num
|
||||
do q = 1, ao_num
|
||||
do p = 1, ao_num
|
||||
do m = 1, ao_num
|
||||
do q = 1, ao_num
|
||||
do n = 1, ao_num
|
||||
! p1h1p2h2 l1 l2 r1 r2
|
||||
bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
|
||||
enddo
|
||||
@ -27,7 +27,7 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end function bi_ortho_mo_ints
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
@ -40,38 +40,106 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, m, n, p, q
|
||||
integer :: i, j, k, l, m, n, p, q, s, r
|
||||
double precision :: t1, t2, tt1, tt2
|
||||
double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
|
||||
double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)
|
||||
|
||||
print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
|
||||
call wall_time(t1)
|
||||
call print_memory_usage()
|
||||
|
||||
PROVIDE mo_r_coef mo_l_coef
|
||||
|
||||
allocate(a2(ao_num,ao_num,ao_num,mo_num))
|
||||
if(ao_to_mo_tc_n3) then
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
||||
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 0.d0 , a2(1,1,1,1), ao_num*ao_num*ao_num)
|
||||
print*, ' memory scale of TC ao -> mo: O(N3) '
|
||||
|
||||
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
||||
if(.not.read_tc_integ) then
|
||||
stop 'read_tc_integ needs to be set to true'
|
||||
endif
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
|
||||
allocate(a_jkp(ao_num,ao_num,mo_num))
|
||||
allocate(a_kpq(ao_num,mo_num,mo_num))
|
||||
allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))
|
||||
|
||||
deallocate(a2)
|
||||
allocate(a2(ao_num,mo_num,mo_num,mo_num))
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
|
||||
call wall_time(tt1)
|
||||
|
||||
deallocate(a1)
|
||||
mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
|
||||
do l = 1, ao_num
|
||||
read(11) ao_two_e_tc_tot_tmp(:,:,:)
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
|
||||
do s = 1, mo_num
|
||||
|
||||
deallocate(a2)
|
||||
call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
||||
, ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 0.d0, a_jkp(1,1,1), ao_num*ao_num)
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||
, 0.d0, a_kpq(1,1,1), ao_num*mo_num)
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
|
||||
, a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)
|
||||
|
||||
enddo ! s
|
||||
|
||||
if(l == 2) then
|
||||
call wall_time(tt2)
|
||||
print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
|
||||
print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
|
||||
elseif(l == 11) then
|
||||
call wall_time(tt2)
|
||||
print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
|
||||
print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
|
||||
elseif(l == 101) then
|
||||
call wall_time(tt2)
|
||||
print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
|
||||
print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
|
||||
endif
|
||||
enddo ! l
|
||||
|
||||
close(11)
|
||||
|
||||
deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)
|
||||
|
||||
else
|
||||
|
||||
print*, ' memory scale of TC ao -> mo: O(N4) '
|
||||
|
||||
allocate(a2(ao_num,ao_num,ao_num,mo_num))
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0 &
|
||||
, ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
|
||||
|
||||
FREE ao_two_e_tc_tot
|
||||
|
||||
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||
, 0.d0, a1(1,1,1,1), ao_num*ao_num*mo_num)
|
||||
|
||||
deallocate(a2)
|
||||
allocate(a2(ao_num,mo_num,mo_num,mo_num))
|
||||
|
||||
call dgemm( 'T', 'N', ao_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a1(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
|
||||
, 0.d0, a2(1,1,1,1), ao_num*mo_num*mo_num)
|
||||
|
||||
deallocate(a1)
|
||||
|
||||
call dgemm( 'T', 'N', mo_num*mo_num*mo_num, mo_num, ao_num, 1.d0 &
|
||||
, a2(1,1,1,1), ao_num, mo_r_coef(1,1), ao_num &
|
||||
, 0.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,1), mo_num*mo_num*mo_num)
|
||||
|
||||
deallocate(a2)
|
||||
|
||||
endif
|
||||
|
||||
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
|
||||
!a1 = 0.d0
|
||||
@ -135,6 +203,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
||||
!enddo
|
||||
!deallocate(a1)
|
||||
|
||||
call wall_time(t2)
|
||||
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
@ -176,6 +248,34 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
!
|
||||
! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
|
||||
!
|
||||
! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
|
||||
!
|
||||
END_DOC
|
||||
|
||||
integer :: i,j,k,l
|
||||
print*,'Providing mo_bi_ortho_tc_two_e_transp'
|
||||
double precision :: t0,t1
|
||||
call wall_time(t0)
|
||||
do i = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do l = 1, mo_num
|
||||
mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
call wall_time(t1)
|
||||
|
||||
print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
|
||||
|
||||
END_PROVIDER
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj, (mo_num,mo_num)]
|
||||
@ -232,3 +332,23 @@ END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals_transp , (mo_num,mo_num,mo_num)]
|
||||
&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals_transp, (mo_num,mo_num,mo_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
! tc_2e_3idx_coulomb_integrals_transp (j,k,i) = <jk|ji>
|
||||
! tc_2e_3idx_exchange_integrals_transp(j,k,i) = <kj|ji>
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i, j, k
|
||||
|
||||
do i = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
do j = 1, mo_num
|
||||
tc_2e_3idx_coulomb_integrals_transp(j, k,i) = mo_bi_ortho_tc_two_e_transp(j ,k ,j ,i )
|
||||
tc_2e_3idx_exchange_integrals_transp(j,k,i) = mo_bi_ortho_tc_two_e_transp(k ,j ,j ,i )
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -56,10 +56,10 @@
|
||||
print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
|
||||
print*,'And bi orthogonality is off by an average of ',accu_nd
|
||||
print*,'****************'
|
||||
print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
|
||||
do i = 1, mo_num
|
||||
write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
|
||||
enddo
|
||||
!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
|
||||
!do i = 1, mo_num
|
||||
! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
|
||||
!enddo
|
||||
endif
|
||||
print*,'Average trace of overlap_bi_ortho (should be 1.)'
|
||||
print*,'accu_d = ',accu_d
|
||||
|
@ -1,3 +1,4 @@
|
||||
cipsi_utils
|
||||
json
|
||||
mpi
|
||||
perturbation
|
||||
|
@ -65,7 +65,7 @@ subroutine run_cipsi
|
||||
|
||||
if (N_det > N_det_max) then
|
||||
psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
|
||||
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
|
||||
psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
|
||||
N_det = N_det_max
|
||||
soft_touch N_det psi_det psi_coef
|
||||
if (s2_eig) then
|
||||
|
@ -15,37 +15,5 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
||||
|
||||
pt2_E0_denominator = eigval_right_tc_bi_orth
|
||||
|
||||
! if (initialize_pt2_E0_denominator) then
|
||||
! if (h0_type == "EN") then
|
||||
! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||
! else if (h0_type == "HF") then
|
||||
! do i=1,N_states
|
||||
! j = maxloc(abs(psi_coef(:,i)),1)
|
||||
! pt2_E0_denominator(i) = psi_det_hii(j)
|
||||
! enddo
|
||||
! else if (h0_type == "Barycentric") then
|
||||
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
||||
! else if (h0_type == "CFG") then
|
||||
! pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
||||
! else
|
||||
! print *, h0_type, ' not implemented'
|
||||
! stop
|
||||
! endif
|
||||
! do i=1,N_states
|
||||
! call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
|
||||
! enddo
|
||||
! else
|
||||
! pt2_E0_denominator = -huge(1.d0)
|
||||
! endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Overlap between the perturbed wave functions
|
||||
END_DOC
|
||||
pt2_overlap(1:N_states,1:N_states) = 0.d0
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -1,14 +0,0 @@
|
||||
BEGIN_PROVIDER [ integer, nthreads_pt2 ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of threads for Davidson
|
||||
END_DOC
|
||||
nthreads_pt2 = nproc
|
||||
character*(32) :: env
|
||||
call getenv('QP_NTHREADS_PT2',env)
|
||||
if (trim(env) /= '') then
|
||||
read(env,*) nthreads_pt2
|
||||
call write_int(6,nthreads_pt2,'Target number of threads for PT2')
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
108
plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f
Normal file
108
plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f
Normal file
@ -0,0 +1,108 @@
|
||||
subroutine get_d0_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
|
||||
!todo: indices/conjg should be okay for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states,2)
|
||||
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
|
||||
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
|
||||
double precision :: phase
|
||||
double precision :: hij,hji
|
||||
double precision, external :: get_phase_bi
|
||||
logical :: ok
|
||||
|
||||
integer, parameter :: bant=1
|
||||
double precision, allocatable :: hij_cache1(:), hij_cache2(:)
|
||||
allocate (hij_cache1(mo_num),hij_cache2(mo_num))
|
||||
double precision, allocatable :: hji_cache1(:), hji_cache2(:)
|
||||
allocate (hji_cache1(mo_num),hji_cache2(mo_num))
|
||||
! print*,'in get_d0_new'
|
||||
! call debug_det(gen,N_int)
|
||||
! print*,'coefs',coefs(1,:)
|
||||
|
||||
if(sp == 3) then ! AB
|
||||
h1 = p(1,1)
|
||||
h2 = p(1,2)
|
||||
do p1=1, mo_num
|
||||
if(bannedOrb(p1, 1)) cycle
|
||||
! call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
|
||||
do mm = 1, mo_num
|
||||
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
|
||||
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,p1,h2,h1)
|
||||
enddo
|
||||
!!!!!!!!!! <alpha|H|psi>
|
||||
do p2=1, mo_num
|
||||
if(bannedOrb(p2,2)) cycle
|
||||
if(banned(p1, p2, bant)) cycle ! rentable?
|
||||
if(p1 == h1 .or. p2 == h2) then
|
||||
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
|
||||
! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
|
||||
! call i_h_j_complex(det, gen, N_int, hij)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
|
||||
else
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = hij_cache1(p2) * phase
|
||||
hji = hji_cache1(p2) * phase
|
||||
end if
|
||||
if (hij == 0.d0.or.hji == 0.d0) cycle
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij ! HOTSPOT
|
||||
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji ! HOTSPOT
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
|
||||
else ! AA BB
|
||||
p1 = p(1,sp)
|
||||
p2 = p(2,sp)
|
||||
do puti=1, mo_num
|
||||
if(bannedOrb(puti, sp)) cycle
|
||||
! call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
|
||||
! call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
|
||||
do mm = 1, mo_num
|
||||
hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
|
||||
hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
|
||||
hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p2,p1)
|
||||
hji_cache2(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p1,p2)
|
||||
enddo
|
||||
!!!!!!!!!! <alpha|H|psi>
|
||||
do putj=puti+1, mo_num
|
||||
if(bannedOrb(putj, sp)) cycle
|
||||
if(banned(puti, putj, bant)) cycle ! rentable?
|
||||
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
|
||||
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
|
||||
!call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
|
||||
! call i_h_j_complex(det, gen, N_int, hij)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
|
||||
if (hij == 0.d0.or.hji == 0.d0) cycle
|
||||
else
|
||||
! hij = (mo_two_e_integral_complex(p1, p2, puti, putj) - mo_two_e_integral_complex(p2, p1, puti, putj))
|
||||
! hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) - mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
|
||||
hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
|
||||
hji = (mo_bi_ortho_tc_two_e_transp(puti, putj, p1, p2) - mo_bi_ortho_tc_two_e_transp(puti, putj, p2, p1))
|
||||
if (hij == 0.d0.or.hji == 0.d0) cycle
|
||||
phase = get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
|
||||
hij = (hij) * phase
|
||||
hji = (hji) * phase
|
||||
end if
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
|
||||
enddo
|
||||
end do
|
||||
|
||||
end do
|
||||
end if
|
||||
|
||||
deallocate(hij_cache1,hij_cache2)
|
||||
end
|
||||
|
358
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
Normal file
358
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
Normal file
@ -0,0 +1,358 @@
|
||||
subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
|
||||
!todo: indices should be okay for complex?
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
integer(bit_kind) :: det(N_int, 2)
|
||||
double precision, intent(in) :: coefs(N_states,2)
|
||||
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
|
||||
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
double precision, external :: get_phase_bi
|
||||
double precision, external :: mo_two_e_integral_complex
|
||||
logical :: ok
|
||||
|
||||
logical, allocatable :: lbanned(:,:)
|
||||
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
|
||||
integer :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
|
||||
|
||||
integer, parameter :: turn2(2) = (/2,1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
double precision, allocatable :: hij_cache(:,:)
|
||||
double precision :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase
|
||||
double precision, allocatable :: hji_cache(:,:)
|
||||
double precision :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
|
||||
! PROVIDE mo_integrals_map N_int
|
||||
! print*,'in get_d1_new'
|
||||
! call debug_det(gen,N_int)
|
||||
! print*,'coefs',coefs(1,:)
|
||||
|
||||
allocate (lbanned(mo_num, 2))
|
||||
allocate (hij_cache(mo_num,2))
|
||||
allocate (hji_cache(mo_num,2))
|
||||
lbanned = bannedOrb
|
||||
|
||||
do i=1, p(0,1)
|
||||
lbanned(p(i,1), 1) = .true.
|
||||
end do
|
||||
do i=1, p(0,2)
|
||||
lbanned(p(i,2), 2) = .true.
|
||||
end do
|
||||
|
||||
ma = 1
|
||||
if(p(0,2) >= 2) ma = 2
|
||||
mi = turn2(ma)
|
||||
|
||||
bant = 1
|
||||
|
||||
if(sp == 3) then
|
||||
!move MA
|
||||
if(ma == 2) bant = 2
|
||||
puti = p(1,mi)
|
||||
hfix = h(1,ma)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
if(.not. bannedOrb(puti, mi)) then
|
||||
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
do mm = 1, mo_num
|
||||
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
|
||||
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
|
||||
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
|
||||
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
|
||||
do istate = 1,N_states
|
||||
tmp_rowij(istate,mm) = 0.d0
|
||||
tmp_rowji(istate,mm) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
!! <alpha|H|psi>
|
||||
do putj=1, hfix-1
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
hji = hji_cache(putj,1) - hji_cache(putj,2)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
|
||||
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1, mo_num
|
||||
if(lbanned(putj, ma)) cycle
|
||||
if(banned(putj, puti,bant)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
hji = hji_cache(putj,2) - hji_cache(putj,1)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
|
||||
tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
|
||||
if(ma == 1) then
|
||||
mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
|
||||
mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
|
||||
mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
|
||||
end if
|
||||
|
||||
!MOVE MI
|
||||
pfix = p(1,mi)
|
||||
! call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
! call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
do mm = 1, mo_num
|
||||
do istate = 1,N_states
|
||||
tmp_rowij(istate,mm) = 0.d0
|
||||
tmp_rowij2(istate,mm) = 0.d0
|
||||
tmp_rowji(istate,mm) = 0.d0
|
||||
tmp_rowji2(istate,mm) = 0.d0
|
||||
enddo
|
||||
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
|
||||
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
|
||||
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
|
||||
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2)
|
||||
enddo
|
||||
putj = p1
|
||||
!! <alpha|H|psi>
|
||||
do puti=1,mo_num !HOT
|
||||
if(lbanned(puti,mi)) cycle
|
||||
!p1 fixed
|
||||
putj = p1
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,2)
|
||||
hji = hji_cache(puti,2)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
|
||||
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
!
|
||||
putj = p2
|
||||
if(.not. banned(putj,puti,bant)) then
|
||||
hij = hij_cache(puti,1)
|
||||
hji = hji_cache(puti,1)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
do k=1,N_states
|
||||
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
|
||||
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
|
||||
if(mi == 1) then
|
||||
mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
|
||||
mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
|
||||
mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
|
||||
mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
|
||||
else
|
||||
do l=1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
|
||||
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
|
||||
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
|
||||
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
|
||||
else ! sp /= 3
|
||||
|
||||
if(p(0,ma) == 3) then
|
||||
do i=1,3
|
||||
hfix = h(1,ma)
|
||||
puti = p(i, ma)
|
||||
p1 = p(turn3(1,i), ma)
|
||||
p2 = p(turn3(2,i), ma)
|
||||
! call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
! call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
do mm = 1, mo_num
|
||||
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
|
||||
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
|
||||
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
|
||||
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
|
||||
do istate = 1, N_states
|
||||
tmp_rowij(istate,mm) = 0.d0
|
||||
tmp_rowji(istate,mm) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
!! <alpha|H|psi>
|
||||
do putj=1,hfix-1
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,1) - hij_cache(putj,2)
|
||||
hji = hji_cache(putj,1) - hji_cache(putj,2)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
|
||||
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
|
||||
endif
|
||||
end do
|
||||
do putj=hfix+1,mo_num
|
||||
if(banned(putj,puti,1)) cycle
|
||||
if(lbanned(putj,ma)) cycle
|
||||
hij = hij_cache(putj,2) - hij_cache(putj,1)
|
||||
hji = hji_cache(putj,2) - hji_cache(putj,1)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
|
||||
tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
|
||||
endif
|
||||
end do
|
||||
|
||||
mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
|
||||
mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
|
||||
do l=puti,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
|
||||
mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end do
|
||||
else
|
||||
hfix = h(1,mi)
|
||||
pfix = p(1,mi)
|
||||
p1 = p(1,ma)
|
||||
p2 = p(2,ma)
|
||||
! call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
|
||||
! call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
|
||||
do mm = 1, mo_num
|
||||
hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
|
||||
hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
|
||||
hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
|
||||
hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
|
||||
do istate = 1,N_states
|
||||
tmp_rowij (istate,mm) = 0.d0
|
||||
tmp_rowij2(istate,mm) = 0.d0
|
||||
tmp_rowji (istate,mm) = 0.d0
|
||||
tmp_rowji2(istate,mm) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
putj = p2
|
||||
!! <alpha|H|psi>
|
||||
do puti=1,mo_num
|
||||
if(lbanned(puti,ma)) cycle
|
||||
putj = p2
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,1)
|
||||
hji = hji_cache(puti,1)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
|
||||
tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
|
||||
putj = p1
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
hij = hij_cache(puti,2)
|
||||
hji = hji_cache(puti,2)
|
||||
if (hij /= 0.d0.and.hji/=0.d0) then
|
||||
phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
do k=1,N_states
|
||||
tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
|
||||
tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
|
||||
enddo
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
|
||||
mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
|
||||
do l=p2,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
|
||||
mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
|
||||
enddo
|
||||
enddo
|
||||
mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
|
||||
mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
|
||||
do l=p1,mo_num
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
|
||||
mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
|
||||
enddo
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
deallocate(lbanned,hij_cache, hji_cache)
|
||||
|
||||
!! MONO
|
||||
if(sp == 3) then
|
||||
s1 = 1
|
||||
s2 = 2
|
||||
else
|
||||
s1 = sp
|
||||
s2 = sp
|
||||
end if
|
||||
|
||||
do i1=1,p(0,s1)
|
||||
ib = 1
|
||||
if(s1 == s2) ib = i1+1
|
||||
do i2=ib,p(0,s2)
|
||||
p1 = p(i1,s1)
|
||||
p2 = p(i2,s2)
|
||||
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
! gen is a selector; mask is ionized generator; det is alpha
|
||||
! hij is contribution to <psi|H|alpha>
|
||||
! call i_h_j_complex(gen, det, N_int, hij)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e_both(det, gen, N_int, hij,hji)
|
||||
! call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
|
||||
mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
|
||||
mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
end
|
||||
|
@ -25,9 +25,6 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
! print*, 'in get_d2_new'
|
||||
! call debug_det(gen,N_int)
|
||||
! print*,'coefs',coefs(1,:)
|
||||
|
||||
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
|
||||
|
||||
|
235
plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f
Normal file
235
plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f
Normal file
@ -0,0 +1,235 @@
|
||||
|
||||
subroutine get_d2_new_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
|
||||
!todo: indices/conjg should be correct for complex
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
|
||||
integer(bit_kind), intent(in) :: phasemask(N_int,2)
|
||||
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
|
||||
double precision, intent(in) :: coefs(N_states,2)
|
||||
double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
|
||||
double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
|
||||
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
|
||||
|
||||
double precision, external :: get_phase_bi
|
||||
|
||||
integer :: i, j, k, tip, ma, mi, puti, putj
|
||||
integer :: h1, h2, p1, p2, i1, i2
|
||||
double precision :: phase
|
||||
double precision :: hij,hji
|
||||
|
||||
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
|
||||
integer, parameter :: turn2(2) = (/2, 1/)
|
||||
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
|
||||
|
||||
integer :: bant
|
||||
bant = 1
|
||||
|
||||
tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
|
||||
|
||||
ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b)
|
||||
if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles
|
||||
if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles
|
||||
mi = mod(ma, 2) + 1
|
||||
|
||||
if(sp == 3) then ! if one alpha and one beta xhole
|
||||
!(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator)
|
||||
if(ma == 2) bant = 2 ! if more beta particles than alpha particles
|
||||
|
||||
if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin
|
||||
puti = p(1, mi)
|
||||
if(bannedOrb(puti, mi)) return
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
|
||||
!! <alpha|H|psi>
|
||||
do i = 1, 3 ! loop over all 3 combinations of 2 particles with spin ma
|
||||
putj = p(i, ma)
|
||||
if(banned(putj,puti,bant)) cycle
|
||||
i1 = turn3(1,i)
|
||||
i2 = turn3(2,i)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
|
||||
! |G> = |psi_{gen,i}>
|
||||
! |G'> = a_{x1} a_{x2} |G>
|
||||
! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
|
||||
! |alpha> = t_{x1,x2}^{puti,putj} |G>
|
||||
! hij = <psi_{selectors,i}|H|alpha>
|
||||
! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
|
||||
!todo: <i|H|j> = (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
|
||||
! <psi|H|j> += dconjg(c_i) * <i|H|j>
|
||||
! <j|H|i> = (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
|
||||
! <j|H|psi> += <j|H|i> * c_i
|
||||
|
||||
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
|
||||
! take the transpose of what's written above because later use the complex conjugate
|
||||
|
||||
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1)
|
||||
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e_transp( h1, h2, p2, p1)
|
||||
hij = mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp( p1, p2, h2, h1)
|
||||
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e( p1, p2, h2, h1)
|
||||
if (hij == 0.d0.or.hji==0.d0) cycle
|
||||
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
|
||||
if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
|
||||
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
|
||||
enddo
|
||||
else ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
|
||||
enddo
|
||||
end if
|
||||
end do
|
||||
else ! if 2 alpha and 2 beta particles
|
||||
h1 = h(1,1)
|
||||
h2 = h(1,2)
|
||||
!! <alpha|H|psi>
|
||||
do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle
|
||||
putj = p(j, 2)
|
||||
if(bannedOrb(putj, 2)) cycle
|
||||
p2 = p(turn2(j), 2)
|
||||
do i = 1,2
|
||||
puti = p(i, 1)
|
||||
if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
|
||||
p1 = p(turn2(i), 1)
|
||||
! hij = <psi_{selectors,i}|H|alpha>
|
||||
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
|
||||
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
|
||||
! take the transpose of what's written above because later use the complex conjugate
|
||||
! hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 )
|
||||
! hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2 )
|
||||
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2 )
|
||||
hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2)
|
||||
if (hij /= 0.d0.or.hji==0.d0) then
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end if
|
||||
|
||||
else ! if holes are (a,a) or (b,b)
|
||||
if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b)
|
||||
h1 = h(1, ma)
|
||||
h2 = h(2, ma)
|
||||
!! <alpha|H|psi>
|
||||
do i=1,3
|
||||
puti = p(i, ma)
|
||||
if(bannedOrb(puti,ma)) cycle
|
||||
do j=i+1,4
|
||||
putj = p(j, ma)
|
||||
if(bannedOrb(putj,ma)) cycle
|
||||
if(banned(puti,putj,1)) cycle
|
||||
|
||||
i1 = turn2d(1, i, j)
|
||||
i2 = turn2d(2, i, j)
|
||||
p1 = p(i1, ma)
|
||||
p2 = p(i2, ma)
|
||||
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)
|
||||
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
|
||||
! take the transpose of what's written above because later use the complex conjugate
|
||||
hij = mo_bi_ortho_tc_two_e_transp(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e_transp(p1, p2, h2,h1 )
|
||||
hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p1, p2, h2,h1 )
|
||||
if (hij == 0.d0.or.hji == 0.d0) cycle
|
||||
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(1, ma)
|
||||
p1 = p(1, mi)
|
||||
!! <alpha|H|psi>
|
||||
do i=1,3
|
||||
puti = p(turn3(1,i), ma)
|
||||
if(bannedOrb(puti,ma)) cycle
|
||||
putj = p(turn3(2,i), ma)
|
||||
if(bannedOrb(putj,ma)) cycle
|
||||
if(banned(puti,putj,1)) cycle
|
||||
p2 = p(i, ma)
|
||||
|
||||
! hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
|
||||
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
|
||||
! take the transpose of what's written above because later use the complex conjugate
|
||||
hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2)
|
||||
hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2 )
|
||||
if (hij == 0.d0) cycle
|
||||
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
|
||||
phase = get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji * phase
|
||||
if (puti < putj) then
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
|
||||
enddo
|
||||
else
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
|
||||
mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
|
||||
enddo
|
||||
endif
|
||||
end do
|
||||
else ! tip == 4 (a,a,b,b)
|
||||
puti = p(1, sp)
|
||||
putj = p(2, sp)
|
||||
if(.not. banned(puti,putj,1)) then
|
||||
p1 = p(1, mi)
|
||||
p2 = p(2, mi)
|
||||
h1 = h(1, mi)
|
||||
h2 = h(2, mi)
|
||||
!! <alpha|H|psi>
|
||||
! hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2))
|
||||
!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!!
|
||||
! take the transpose of what's written above because later use the complex conjugate
|
||||
hij = (mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp(p2,p1,h1, h2))
|
||||
hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2))
|
||||
if (hij /= 0.d0.or.hji==0.d0) then
|
||||
! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
|
||||
! hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
|
||||
phase = get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
|
||||
hij = hij * phase
|
||||
hji = hji* phase
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do k=1,N_states
|
||||
mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
|
||||
mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end if
|
||||
end
|
@ -65,8 +65,12 @@ subroutine tc_pt2
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
call pt2_alloc(pt2_data_err, N_states)
|
||||
if(transpose_two_e_int)then
|
||||
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
|
||||
endif
|
||||
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
||||
|
||||
end
|
||||
|
||||
|
@ -1,868 +1,3 @@
|
||||
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! State for stochatsic PT2
|
||||
END_DOC
|
||||
pt2_stoch_istate = 1
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
|
||||
implicit none
|
||||
logical, external :: testTeethBuilding
|
||||
integer :: i,j
|
||||
pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
|
||||
pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
|
||||
call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
|
||||
|
||||
pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
|
||||
do i=1,pt2_n_0(1+pt2_N_teeth/4)
|
||||
pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
|
||||
enddo
|
||||
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10)
|
||||
pt2_F(i) = pt2_min_parallel_tasks
|
||||
enddo
|
||||
do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators
|
||||
pt2_F(i) = 1
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_N_teeth ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
|
||||
implicit none
|
||||
logical, external :: testTeethBuilding
|
||||
|
||||
if(N_det_generators < 500) then
|
||||
pt2_minDetInFirstTeeth = 1
|
||||
pt2_N_teeth = 1
|
||||
else
|
||||
pt2_minDetInFirstTeeth = min(5, N_det_generators)
|
||||
do pt2_N_teeth=100,2,-1
|
||||
if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
|
||||
end do
|
||||
end if
|
||||
call write_int(6,pt2_N_teeth,'Number of comb teeth')
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
logical function testTeethBuilding(minF, N)
|
||||
implicit none
|
||||
integer, intent(in) :: minF, N
|
||||
integer :: n0, i
|
||||
double precision :: u0, Wt, r
|
||||
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
integer, external :: dress_find_sample
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate) * &
|
||||
psi_coef_sorted_tc_gen(i,pt2_stoch_istate)
|
||||
norm2 = norm2 + tilde_w(i)
|
||||
enddo
|
||||
|
||||
f = 1.d0/norm2
|
||||
tilde_w(:) = tilde_w(:) * f
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||
deallocate(tilde_w)
|
||||
|
||||
n0 = 0
|
||||
testTeethBuilding = .false.
|
||||
double precision :: f
|
||||
integer :: minFN
|
||||
minFN = N_det_generators - minF * N
|
||||
f = 1.d0/dble(N)
|
||||
do
|
||||
u0 = tilde_cW(n0)
|
||||
r = tilde_cW(n0 + minF)
|
||||
Wt = (1d0 - u0) * f
|
||||
if (dabs(Wt) <= 1.d-3) then
|
||||
exit
|
||||
endif
|
||||
if(Wt >= r - u0) then
|
||||
testTeethBuilding = .true.
|
||||
exit
|
||||
end if
|
||||
n0 += 1
|
||||
if(n0 > minFN) then
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
deallocate(tilde_cW)
|
||||
|
||||
end function
|
||||
|
||||
|
||||
|
||||
subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||
integer, intent(in) :: N_in
|
||||
! integer, intent(inout) :: N_in
|
||||
double precision, intent(in) :: relative_error, E(N_states)
|
||||
type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
|
||||
!
|
||||
integer :: i, N
|
||||
|
||||
double precision :: state_average_weight_save(N_states), w(N_states,4)
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
type(selection_buffer) :: b
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc psi_det_sorted_tc
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
if (h0_type == 'CFG') then
|
||||
PROVIDE psi_configuration_hii det_to_configuration
|
||||
endif
|
||||
|
||||
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
|
||||
print*,'ZMQ_selection'
|
||||
call ZMQ_selection(N_in, pt2_data)
|
||||
else
|
||||
print*,'else ZMQ_selection'
|
||||
|
||||
N = max(N_in,1) * N_states
|
||||
state_average_weight_save(:) = state_average_weight(:)
|
||||
if (int(N,8)*2_8 > huge(1)) then
|
||||
print *, irp_here, ': integer too large'
|
||||
stop -1
|
||||
endif
|
||||
call create_selection_buffer(N, N*2, b)
|
||||
ASSERT (associated(b%det))
|
||||
ASSERT (associated(b%val))
|
||||
|
||||
do pt2_stoch_istate=1,N_states
|
||||
state_average_weight(:) = 0.d0
|
||||
state_average_weight(pt2_stoch_istate) = 1.d0
|
||||
TOUCH state_average_weight pt2_stoch_istate selection_weight
|
||||
|
||||
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
|
||||
PROVIDE pt2_u pt2_J pt2_R
|
||||
call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
|
||||
integer, external :: zmq_put_psi
|
||||
integer, external :: zmq_put_N_det_generators
|
||||
integer, external :: zmq_put_N_det_selectors
|
||||
integer, external :: zmq_put_dvector
|
||||
integer, external :: zmq_put_ivector
|
||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||
stop 'Unable to put psi on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_generators on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||||
stop 'Unable to put energy on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||||
stop 'Unable to put state_average_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
|
||||
stop 'Unable to put selection_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
|
||||
stop 'Unable to put pt2_stoch_istate on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
|
||||
stop 'Unable to put threshold_generators on ZMQ server'
|
||||
endif
|
||||
|
||||
|
||||
integer, external :: add_task_to_taskserver
|
||||
character(300000) :: task
|
||||
|
||||
integer :: j,k,ipos,ifirst
|
||||
ifirst=0
|
||||
|
||||
ipos=0
|
||||
do i=1,N_det_generators
|
||||
if (pt2_F(i) > 1) then
|
||||
ipos += 1
|
||||
endif
|
||||
enddo
|
||||
call write_int(6,sum(pt2_F),'Number of tasks')
|
||||
call write_int(6,ipos,'Number of fragmented tasks')
|
||||
|
||||
ipos=1
|
||||
do i= 1, N_det_generators
|
||||
do j=1,pt2_F(pt2_J(i))
|
||||
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
|
||||
ipos += 30
|
||||
if (ipos > 300000-30) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
ipos=1
|
||||
if (ifirst == 0) then
|
||||
ifirst=1
|
||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
end do
|
||||
enddo
|
||||
if (ipos > 1) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
endif
|
||||
|
||||
integer, external :: zmq_set_running
|
||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
|
||||
double precision :: mem_collector, mem, rss
|
||||
|
||||
call resident_memory(rss)
|
||||
|
||||
mem_collector = 8.d0 * & ! bytes
|
||||
( 1.d0*pt2_n_tasks_max & ! task_id, index
|
||||
+ 0.635d0*N_det_generators & ! f,d
|
||||
+ pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task
|
||||
+ N_det_generators*pt2_type_size(N_states) & ! pt2_data_I
|
||||
+ 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3
|
||||
+ 1.d0*(N_int*2.d0*N + N) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer
|
||||
) / 1024.d0**3
|
||||
|
||||
integer :: nproc_target, ii
|
||||
nproc_target = nthreads_pt2
|
||||
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
||||
|
||||
do
|
||||
mem = mem_collector + & !
|
||||
nproc_target * 8.d0 * & ! bytes
|
||||
( 0.5d0*pt2_n_tasks_max & ! task_id
|
||||
+ 64.d0*pt2_n_tasks_max & ! task
|
||||
+ pt2_type_size(N_states)*pt2_n_tasks_max*N_states & ! pt2, variance, overlap
|
||||
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
||||
! prefullinteresting, fullinteresting
|
||||
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
||||
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(mem,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (mem+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
nproc_target = nproc_target - 1
|
||||
|
||||
enddo
|
||||
call write_int(6,nproc_target,'Number of threads for PT2')
|
||||
call write_double(6,mem,'Memory (Gb)')
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
print '(A)', ' Samples Energy Variance Norm^2 Seconds'
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
|
||||
!$OMP PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
|
||||
call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, pt2_data, pt2_data_err, b, N)
|
||||
pt2_data % rpt2(pt2_stoch_istate) = &
|
||||
pt2_data % pt2(pt2_stoch_istate)/(1.d0+pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
|
||||
|
||||
!TODO : We should use here the correct formula for the error of X/Y
|
||||
pt2_data_err % rpt2(pt2_stoch_istate) = &
|
||||
pt2_data_err % pt2(pt2_stoch_istate)/(1.d0 + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
|
||||
|
||||
else
|
||||
call pt2_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
|
||||
call omp_set_max_active_levels(8)
|
||||
|
||||
print '(A)', '========== ======================= ===================== ===================== ==========='
|
||||
|
||||
do k=1,N_states
|
||||
pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
|
||||
enddo
|
||||
SOFT_TOUCH pt2_overlap
|
||||
|
||||
enddo
|
||||
FREE pt2_stoch_istate
|
||||
|
||||
! Symmetrize overlap
|
||||
do j=2,N_states
|
||||
do i=1,j-1
|
||||
pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
|
||||
pt2_overlap(j,i) = pt2_overlap(i,j)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print *, 'Overlap of perturbed states:'
|
||||
do k=1,N_states
|
||||
print *, pt2_overlap(k,:)
|
||||
enddo
|
||||
print *, '-------'
|
||||
|
||||
if (N_in > 0) then
|
||||
b%cur = min(N_in,b%cur)
|
||||
if (s2_eig) then
|
||||
call make_selection_buffer_s2(b)
|
||||
else
|
||||
call remove_duplicates_in_selection_buffer(b)
|
||||
endif
|
||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||||
endif
|
||||
call delete_selection_buffer(b)
|
||||
|
||||
state_average_weight(:) = state_average_weight_save(:)
|
||||
TOUCH state_average_weight
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
endif
|
||||
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine pt2_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
PROVIDE global_selection_buffer
|
||||
call run_pt2_slave(1,i,pt2_e0_denominator)
|
||||
subroutine provide_for_zmq_pt2
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc psi_det_sorted_tc_order
|
||||
end
|
||||
|
||||
|
||||
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
double precision, intent(in) :: relative_error, E
|
||||
type(pt2_type), intent(inout) :: pt2_data, pt2_data_err
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: N_
|
||||
|
||||
type(pt2_type), allocatable :: pt2_data_task(:)
|
||||
type(pt2_type), allocatable :: pt2_data_I(:)
|
||||
type(pt2_type), allocatable :: pt2_data_S(:)
|
||||
type(pt2_type), allocatable :: pt2_data_S2(:)
|
||||
type(pt2_type) :: pt2_data_teeth
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
integer, external :: zmq_delete_tasks_async_send
|
||||
integer, external :: zmq_delete_tasks_async_recv
|
||||
integer, external :: zmq_abort
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
PROVIDE pt2_stoch_istate
|
||||
|
||||
integer :: more, n, i, p, c, t, n_tasks, U
|
||||
integer, allocatable :: task_id(:)
|
||||
integer, allocatable :: index(:)
|
||||
|
||||
double precision :: v, x, x2, x3, avg, avg2, avg3(N_states), eqt, E0, v0, n0(N_states)
|
||||
double precision :: eqta(N_states)
|
||||
double precision :: time, time1, time0
|
||||
|
||||
integer, allocatable :: f(:)
|
||||
logical, allocatable :: d(:)
|
||||
logical :: do_exit, stop_now, sending
|
||||
logical, external :: qp_stop
|
||||
type(selection_buffer) :: b2
|
||||
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
sending =.False.
|
||||
|
||||
rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
|
||||
rss += memory_of_double(N_states*N_det_generators)*3.d0
|
||||
rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
|
||||
rss += memory_of_double(pt2_N_teeth+1)*4.d0
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
! If an allocation is added here, the estimate of the memory should also be
|
||||
! updated in ZMQ_pt2
|
||||
allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
|
||||
allocate(d(N_det_generators+1))
|
||||
allocate(pt2_data_task(pt2_n_tasks_max))
|
||||
allocate(pt2_data_I(N_det_generators))
|
||||
allocate(pt2_data_S(pt2_N_teeth+1))
|
||||
allocate(pt2_data_S2(pt2_N_teeth+1))
|
||||
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
call create_selection_buffer(N_, N_*2, b2)
|
||||
|
||||
|
||||
pt2_data % pt2(pt2_stoch_istate) = -huge(1.)
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data_err % variance(pt2_stoch_istate) = huge(1.)
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = 0.d0
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = huge(1.)
|
||||
n = 1
|
||||
t = 0
|
||||
U = 0
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_alloc(pt2_data_task(i),N_states)
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_alloc(pt2_data_S(i),N_states)
|
||||
call pt2_alloc(pt2_data_S2(i),N_states)
|
||||
enddo
|
||||
do i=1,N_det_generators
|
||||
call pt2_alloc(pt2_data_I(i),N_states)
|
||||
enddo
|
||||
f(:) = pt2_F(:)
|
||||
d(:) = .false.
|
||||
n_tasks = 0
|
||||
E0 = E
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
more = 1
|
||||
call wall_time(time0)
|
||||
time1 = time0
|
||||
|
||||
do_exit = .false.
|
||||
stop_now = .false.
|
||||
do while (n <= N_det_generators)
|
||||
if(f(pt2_J(n)) == 0) then
|
||||
d(pt2_J(n)) = .true.
|
||||
do while(d(U+1))
|
||||
U += 1
|
||||
end do
|
||||
|
||||
! Deterministic part
|
||||
do while(t <= pt2_N_teeth)
|
||||
if(U >= pt2_n_0(t+1)) then
|
||||
t=t+1
|
||||
E0 = 0.d0
|
||||
v0 = 0.d0
|
||||
n0(:) = 0.d0
|
||||
do i=pt2_n_0(t),1,-1
|
||||
E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
|
||||
v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
|
||||
n0(:) += pt2_data_I(i) % overlap(:,pt2_stoch_istate)
|
||||
end do
|
||||
else
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
! Add Stochastic part
|
||||
c = pt2_R(n)
|
||||
if(c > 0) then
|
||||
|
||||
call pt2_alloc(pt2_data_teeth,N_states)
|
||||
do p=pt2_N_teeth, 1, -1
|
||||
v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
|
||||
i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
|
||||
v = pt2_W_T / pt2_w(i)
|
||||
call pt2_add ( pt2_data_teeth, v, pt2_data_I(i) )
|
||||
call pt2_add ( pt2_data_S(p), 1.d0, pt2_data_teeth )
|
||||
call pt2_add2( pt2_data_S2(p), 1.d0, pt2_data_teeth )
|
||||
enddo
|
||||
call pt2_dealloc(pt2_data_teeth)
|
||||
|
||||
avg = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
|
||||
avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
|
||||
avg3(:) = n0(:) + pt2_data_S(t) % overlap(:,pt2_stoch_istate) / dble(c)
|
||||
if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
|
||||
do_exit = .true.
|
||||
endif
|
||||
if (qp_stop()) then
|
||||
stop_now = .True.
|
||||
endif
|
||||
pt2_data % pt2(pt2_stoch_istate) = avg
|
||||
pt2_data % variance(pt2_stoch_istate) = avg2
|
||||
pt2_data % overlap(:,pt2_stoch_istate) = avg3(:)
|
||||
call wall_time(time)
|
||||
! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
|
||||
if(c > 2) then
|
||||
eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % pt2(pt2_stoch_istate) = eqt
|
||||
|
||||
eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqt = sqrt(eqt / (dble(c) - 1.5d0))
|
||||
pt2_data_err % variance(pt2_stoch_istate) = eqt
|
||||
|
||||
eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
|
||||
eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
|
||||
pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
|
||||
|
||||
|
||||
if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
|
||||
time1 = time
|
||||
print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
|
||||
pt2_data % pt2(pt2_stoch_istate) +E, &
|
||||
pt2_data_err % pt2(pt2_stoch_istate), &
|
||||
pt2_data % variance(pt2_stoch_istate), &
|
||||
pt2_data_err % variance(pt2_stoch_istate), &
|
||||
pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
|
||||
time-time0
|
||||
if (stop_now .or. ( &
|
||||
(do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) / &
|
||||
(1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
call sleep(10)
|
||||
if (zmq_abort(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Error in sending abort signal (2)'
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
n += 1
|
||||
else if(more == 0) then
|
||||
exit
|
||||
else
|
||||
call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2)
|
||||
if(n_tasks > pt2_n_tasks_max)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
|
||||
stop -1
|
||||
endif
|
||||
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (send)'
|
||||
endif
|
||||
do i=1,n_tasks
|
||||
if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
|
||||
print*,'PB !!!'
|
||||
print*,'If you see this, send a bug report with the following content'
|
||||
print*,irp_here
|
||||
print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
|
||||
stop -1
|
||||
endif
|
||||
call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
|
||||
f(index(i)) -= 1
|
||||
end do
|
||||
do i=1, b2%cur
|
||||
! We assume the pulled buffer is sorted
|
||||
if (b2%val(i) > b%mini) exit
|
||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||
end do
|
||||
if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||
stop 'PT2: Unable to delete tasks (recv)'
|
||||
endif
|
||||
end if
|
||||
end do
|
||||
do i=1,N_det_generators
|
||||
call pt2_dealloc(pt2_data_I(i))
|
||||
enddo
|
||||
do i=1,pt2_N_teeth+1
|
||||
call pt2_dealloc(pt2_data_S(i))
|
||||
call pt2_dealloc(pt2_data_S2(i))
|
||||
enddo
|
||||
do i=1,pt2_n_tasks_max
|
||||
call pt2_dealloc(pt2_data_task(i))
|
||||
enddo
|
||||
!print *, 'deleting b2'
|
||||
call delete_selection_buffer(b2)
|
||||
!print *, 'sorting b'
|
||||
call sort_selection_buffer(b)
|
||||
!print *, 'done'
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function pt2_find_sample(v, w)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators)
|
||||
end function
|
||||
|
||||
|
||||
integer function pt2_find_sample_lr(v, w, l_in, r_in)
|
||||
implicit none
|
||||
double precision, intent(in) :: v, w(0:N_det_generators)
|
||||
integer, intent(in) :: l_in,r_in
|
||||
integer :: i,l,r
|
||||
|
||||
l=l_in
|
||||
r=r_in
|
||||
|
||||
do while(r-l > 1)
|
||||
i = shiftr(r+l,1)
|
||||
if(w(i) < v) then
|
||||
l = i
|
||||
else
|
||||
r = i
|
||||
end if
|
||||
end do
|
||||
i = r
|
||||
do r=i+1,N_det_generators
|
||||
if (w(r) /= w(i)) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
pt2_find_sample_lr = r-1
|
||||
end function
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, pt2_n_tasks ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of parallel tasks for the Monte Carlo
|
||||
END_DOC
|
||||
pt2_n_tasks = N_det_generators
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
|
||||
implicit none
|
||||
integer, allocatable :: seed(:)
|
||||
integer :: m,i
|
||||
call random_seed(size=m)
|
||||
allocate(seed(m))
|
||||
do i=1,m
|
||||
seed(i) = i
|
||||
enddo
|
||||
call random_seed(put=seed)
|
||||
deallocate(seed)
|
||||
|
||||
call RANDOM_NUMBER(pt2_u)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
|
||||
&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! pt2_J contains the list of generators after ordering them according to the
|
||||
! Monte Carlo sampling.
|
||||
!
|
||||
! pt2_R(i) is the number of combs drawn when determinant i is computed.
|
||||
END_DOC
|
||||
integer :: N_c, N_j
|
||||
integer :: U, t, i
|
||||
double precision :: v
|
||||
integer, external :: pt2_find_sample_lr
|
||||
|
||||
logical, allocatable :: pt2_d(:)
|
||||
integer :: m,l,r,k
|
||||
integer :: ncache
|
||||
integer, allocatable :: ii(:,:)
|
||||
double precision :: dt
|
||||
|
||||
ncache = min(N_det_generators,10000)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators))
|
||||
|
||||
pt2_R(:) = 0
|
||||
pt2_d(:) = .false.
|
||||
N_c = 0
|
||||
N_j = pt2_n_0(1)
|
||||
do i=1,N_j
|
||||
pt2_d(i) = .true.
|
||||
pt2_J(i) = i
|
||||
end do
|
||||
|
||||
U = 0
|
||||
do while(N_j < pt2_n_tasks)
|
||||
|
||||
if (N_c+ncache > N_det_generators) then
|
||||
ncache = N_det_generators - N_c
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k)
|
||||
do k=1, ncache
|
||||
dt = pt2_u_0
|
||||
do t=1, pt2_N_teeth
|
||||
v = dt + pt2_W_T *pt2_u(N_c+k)
|
||||
dt = dt + pt2_W_T
|
||||
ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1))
|
||||
end do
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
do k=1,ncache
|
||||
!ADD_COMB
|
||||
N_c = N_c+1
|
||||
do t=1, pt2_N_teeth
|
||||
i = ii(t,k)
|
||||
if(.not. pt2_d(i)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = i
|
||||
pt2_d(i) = .true.
|
||||
end if
|
||||
end do
|
||||
|
||||
pt2_R(N_j) = N_c
|
||||
|
||||
!FILL_TOOTH
|
||||
do while(U < N_det_generators)
|
||||
U += 1
|
||||
if(.not. pt2_d(U)) then
|
||||
N_j += 1
|
||||
pt2_J(N_j) = U
|
||||
pt2_d(U) = .true.
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
if (N_j >= pt2_n_tasks) exit
|
||||
end do
|
||||
enddo
|
||||
|
||||
if(N_det_generators > 1) then
|
||||
pt2_R(N_det_generators-1) = 0
|
||||
pt2_R(N_det_generators) = N_c
|
||||
end if
|
||||
|
||||
deallocate(ii,pt2_d)
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
||||
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
||||
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
||||
implicit none
|
||||
integer :: i, t
|
||||
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
||||
double precision :: r, tooth_width
|
||||
integer, external :: pt2_find_sample
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_double(2*N_det_generators+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
if (N_det_generators == 1) then
|
||||
|
||||
pt2_w(1) = 1.d0
|
||||
pt2_cw(1) = 1.d0
|
||||
pt2_u_0 = 1.d0
|
||||
pt2_W_T = 0.d0
|
||||
pt2_n_0(1) = 0
|
||||
pt2_n_0(2) = 1
|
||||
|
||||
else
|
||||
|
||||
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
||||
|
||||
tilde_cW(0) = 0d0
|
||||
|
||||
do i=1,N_det_generators
|
||||
tilde_w(i) = psi_coef_sorted_tc_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
||||
enddo
|
||||
|
||||
double precision :: norm2
|
||||
norm2 = 0.d0
|
||||
do i=N_det_generators,1,-1
|
||||
norm2 += tilde_w(i)
|
||||
enddo
|
||||
|
||||
tilde_w(:) = tilde_w(:) / norm2
|
||||
|
||||
tilde_cW(0) = -1.d0
|
||||
do i=1,N_det_generators
|
||||
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
||||
enddo
|
||||
tilde_cW(:) = tilde_cW(:) + 1.d0
|
||||
|
||||
pt2_n_0(1) = 0
|
||||
do
|
||||
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
||||
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
||||
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
||||
if(pt2_W_T >= r - pt2_u_0) then
|
||||
exit
|
||||
end if
|
||||
pt2_n_0(1) += 1
|
||||
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
||||
print *, "teeth building failed"
|
||||
stop -1
|
||||
end if
|
||||
end do
|
||||
|
||||
do t=2, pt2_N_teeth
|
||||
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
||||
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
||||
do t=1, pt2_N_teeth
|
||||
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
||||
if (tooth_width == 0.d0) then
|
||||
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
||||
endif
|
||||
ASSERT(tooth_width > 0.d0)
|
||||
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
||||
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
||||
end do
|
||||
end do
|
||||
|
||||
pt2_cW(0) = 0d0
|
||||
do i=1,N_det_generators
|
||||
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
||||
end do
|
||||
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
||||
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
@ -1,549 +0,0 @@
|
||||
use omp_lib
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Global buffer for the OpenMP selection
|
||||
END_DOC
|
||||
call omp_init_lock(global_selection_buffer_lock)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Global buffer for the OpenMP selection
|
||||
END_DOC
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
call delete_selection_buffer(global_selection_buffer)
|
||||
call create_selection_buffer(N_det_generators, 2*N_det_generators, &
|
||||
global_selection_buffer)
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine run_pt2_slave(thread,iproc,energy)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: thread, iproc
|
||||
if (N_det > 100000 ) then
|
||||
call run_pt2_slave_large(thread,iproc,energy)
|
||||
else
|
||||
call run_pt2_slave_small(thread,iproc,energy)
|
||||
endif
|
||||
end
|
||||
|
||||
subroutine run_pt2_slave_small(thread,iproc,energy)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: thread, iproc
|
||||
integer :: rc, i
|
||||
|
||||
integer :: worker_id, ctask, ltask
|
||||
character*(512), allocatable :: task(:)
|
||||
integer, allocatable :: task_id(:)
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
type(selection_buffer) :: b
|
||||
logical :: done, buffer_ready
|
||||
|
||||
type(pt2_type), allocatable :: pt2_data(:)
|
||||
integer :: n_tasks, k, N
|
||||
integer, allocatable :: i_generator(:), subset(:)
|
||||
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
integer :: bsize ! Size of selection buffers
|
||||
|
||||
allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
|
||||
allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
integer, external :: connect_to_taskserver
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
return
|
||||
endif
|
||||
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
b%N = 0
|
||||
buffer_ready = .False.
|
||||
n_tasks = 1
|
||||
|
||||
done = .False.
|
||||
do while (.not.done)
|
||||
|
||||
n_tasks = max(1,n_tasks)
|
||||
n_tasks = min(pt2_n_tasks_max,n_tasks)
|
||||
|
||||
integer, external :: get_tasks_from_taskserver
|
||||
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
|
||||
exit
|
||||
endif
|
||||
done = task_id(n_tasks) == 0
|
||||
if (done) then
|
||||
n_tasks = n_tasks-1
|
||||
endif
|
||||
if (n_tasks == 0) exit
|
||||
|
||||
do k=1,n_tasks
|
||||
call sscanf_ddd(task(k), subset(k), i_generator(k), N)
|
||||
enddo
|
||||
if (b%N == 0) then
|
||||
! Only first time
|
||||
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
|
||||
call create_selection_buffer(bsize, bsize*2, b)
|
||||
buffer_ready = .True.
|
||||
else
|
||||
ASSERT (b%N == bsize)
|
||||
endif
|
||||
|
||||
double precision :: time0, time1
|
||||
call wall_time(time0)
|
||||
do k=1,n_tasks
|
||||
call pt2_alloc(pt2_data(k),N_states)
|
||||
b%cur = 0
|
||||
call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
|
||||
enddo
|
||||
call wall_time(time1)
|
||||
|
||||
integer, external :: tasks_done_to_taskserver
|
||||
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
|
||||
done = .true.
|
||||
endif
|
||||
call sort_selection_buffer(b)
|
||||
call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks)
|
||||
do k=1,n_tasks
|
||||
call pt2_dealloc(pt2_data(k))
|
||||
enddo
|
||||
b%cur=0
|
||||
|
||||
! ! Try to adjust n_tasks around nproc/2 seconds per job
|
||||
n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
||||
n_tasks = min(n_tasks, pt2_n_tasks_max)
|
||||
! n_tasks = 1
|
||||
end do
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
do i=1,300
|
||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
|
||||
call usleep(500)
|
||||
print *, 'Retry disconnect...'
|
||||
end do
|
||||
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
if (buffer_ready) then
|
||||
call delete_selection_buffer(b)
|
||||
endif
|
||||
deallocate(pt2_data)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine run_pt2_slave_large(thread,iproc,energy)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: thread, iproc
|
||||
integer :: rc, i
|
||||
|
||||
integer :: worker_id, ctask, ltask
|
||||
character*(512) :: task
|
||||
integer :: task_id(1)
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
type(selection_buffer) :: b
|
||||
logical :: done, buffer_ready
|
||||
|
||||
type(pt2_type) :: pt2_data
|
||||
integer :: n_tasks, k, N
|
||||
integer :: i_generator, subset
|
||||
|
||||
integer :: bsize ! Size of selection buffers
|
||||
logical :: sending
|
||||
double precision :: time_shift
|
||||
|
||||
PROVIDE global_selection_buffer global_selection_buffer_lock
|
||||
|
||||
call random_number(time_shift)
|
||||
time_shift = time_shift*15.d0
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
integer, external :: connect_to_taskserver
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
return
|
||||
endif
|
||||
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
b%N = 0
|
||||
buffer_ready = .False.
|
||||
n_tasks = 1
|
||||
|
||||
sending = .False.
|
||||
done = .False.
|
||||
double precision :: time0, time1
|
||||
call wall_time(time0)
|
||||
time0 = time0+time_shift
|
||||
do while (.not.done)
|
||||
|
||||
integer, external :: get_tasks_from_taskserver
|
||||
if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
|
||||
exit
|
||||
endif
|
||||
done = task_id(1) == 0
|
||||
if (done) then
|
||||
n_tasks = n_tasks-1
|
||||
endif
|
||||
if (n_tasks == 0) exit
|
||||
|
||||
call sscanf_ddd(task, subset, i_generator, N)
|
||||
if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then
|
||||
print *, irp_here
|
||||
stop 'bug in selection'
|
||||
endif
|
||||
if (b%N == 0) then
|
||||
! Only first time
|
||||
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
|
||||
call create_selection_buffer(bsize, bsize*2, b)
|
||||
buffer_ready = .True.
|
||||
else
|
||||
ASSERT (b%N == bsize)
|
||||
endif
|
||||
|
||||
call pt2_alloc(pt2_data,N_states)
|
||||
b%cur = 0
|
||||
call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
|
||||
|
||||
integer, external :: tasks_done_to_taskserver
|
||||
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
|
||||
done = .true.
|
||||
endif
|
||||
call sort_selection_buffer(b)
|
||||
|
||||
call wall_time(time1)
|
||||
! if (time1-time0 > 15.d0) then
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
global_selection_buffer%mini = b%mini
|
||||
call merge_selection_buffers(b,global_selection_buffer)
|
||||
b%cur=0
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
call wall_time(time0)
|
||||
! endif
|
||||
|
||||
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
||||
if ( iproc == 1 .or. i_generator < 100 .or. done) then
|
||||
call omp_set_lock(global_selection_buffer_lock)
|
||||
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
|
||||
global_selection_buffer%cur = 0
|
||||
call omp_unset_lock(global_selection_buffer_lock)
|
||||
else
|
||||
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
|
||||
endif
|
||||
|
||||
call pt2_dealloc(pt2_data)
|
||||
end do
|
||||
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
do i=1,300
|
||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
|
||||
call sleep(1)
|
||||
print *, 'Retry disconnect...'
|
||||
end do
|
||||
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
if (buffer_ready) then
|
||||
call delete_selection_buffer(b)
|
||||
endif
|
||||
FREE global_selection_buffer
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
type(pt2_type), intent(in) :: pt2_data(n_tasks)
|
||||
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
|
||||
logical :: sending
|
||||
sending = .False.
|
||||
call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
|
||||
call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
type(pt2_type), intent(in) :: pt2_data(n_tasks)
|
||||
integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc, i
|
||||
integer*8 :: rc8
|
||||
double precision, allocatable :: pt2_serialized(:,:)
|
||||
|
||||
if (sending) then
|
||||
print *, irp_here, ': sending is true'
|
||||
stop -1
|
||||
endif
|
||||
sending = .True.
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 1
|
||||
return
|
||||
else if(rc /= 4) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 2
|
||||
return
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||
do i=1,n_tasks
|
||||
call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||
enddo
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
||||
deallocate(pt2_serialized)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 3
|
||||
return
|
||||
else if(rc /= size(pt2_serialized)*8) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 6
|
||||
return
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
if (b%cur == 0) then
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 7
|
||||
return
|
||||
else if(rc /= 4) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
else
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 7
|
||||
return
|
||||
else if(rc /= 4) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE)
|
||||
if (rc8 == -1_8) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 8
|
||||
return
|
||||
else if(rc8 /= 8_8*int(b%cur,8)) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 9
|
||||
return
|
||||
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
||||
stop 'push'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
double precision, intent(out) :: mini
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc
|
||||
|
||||
if (.not.sending) return
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 10
|
||||
return
|
||||
else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
|
||||
print *, irp_here//': error in receiving ok'
|
||||
stop -1
|
||||
endif
|
||||
rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 11
|
||||
return
|
||||
else if (rc /= 8) then
|
||||
print *, irp_here//': error in receiving mini'
|
||||
stop 12
|
||||
endif
|
||||
IRP_ENDIF
|
||||
sending = .False.
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
|
||||
use selection_types
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
type(pt2_type), intent(inout) :: pt2_data(*)
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(out) :: index(*)
|
||||
integer, intent(out) :: n_tasks, task_id(*)
|
||||
integer :: rc, rn, i
|
||||
integer*8 :: rc8
|
||||
double precision, allocatable :: pt2_serialized(:,:)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
|
||||
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 8*size(pt2_serialized)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
do i=1,n_tasks
|
||||
call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
|
||||
enddo
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4*n_tasks) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 4) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
if (b%cur > 0) then
|
||||
|
||||
rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc8 /= 8_8*int(b%cur,8)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
|
||||
if (rc8 == -1_8) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
n_tasks = 1
|
||||
task_id(1) = 0
|
||||
else if (rc /= 2) then
|
||||
print *, irp_here//': error in sending ok'
|
||||
stop -1
|
||||
endif
|
||||
rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
@ -1,255 +1,5 @@
|
||||
subroutine run_selection_slave(thread, iproc, energy)
|
||||
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
|
||||
double precision, intent(in) :: energy(N_states)
|
||||
integer, intent(in) :: thread, iproc
|
||||
|
||||
integer :: rc, i
|
||||
integer :: worker_id, task_id(1), ctask, ltask
|
||||
character*(512) :: task
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
||||
type(selection_buffer) :: buf, buf2
|
||||
type(pt2_type) :: pt2_data
|
||||
logical :: done, buffer_ready
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc weight_selection
|
||||
|
||||
call pt2_alloc(pt2_data,N_states)
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
integer, external :: connect_to_taskserver
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
return
|
||||
endif
|
||||
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
buf%N = 0
|
||||
buffer_ready = .False.
|
||||
ctask = 1
|
||||
|
||||
do
|
||||
integer, external :: get_task_from_taskserver
|
||||
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then
|
||||
exit
|
||||
endif
|
||||
done = task_id(ctask) == 0
|
||||
if (done) then
|
||||
ctask = ctask - 1
|
||||
else
|
||||
integer :: i_generator, N, subset, bsize
|
||||
call sscanf_ddd(task, subset, i_generator, N)
|
||||
if(buf%N == 0) then
|
||||
! Only first time
|
||||
call create_selection_buffer(N, N*2, buf)
|
||||
buffer_ready = .True.
|
||||
else
|
||||
if (N /= buf%N) then
|
||||
print *, 'N=', N
|
||||
print *, 'buf%N=', buf%N
|
||||
print *, 'bug in ', irp_here
|
||||
stop '-1'
|
||||
end if
|
||||
end if
|
||||
call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
|
||||
endif
|
||||
|
||||
integer, external :: task_done_to_taskserver
|
||||
|
||||
if(done .or. ctask == size(task_id)) then
|
||||
do i=1, ctask
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
|
||||
call usleep(100)
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
|
||||
ctask = 0
|
||||
done = .true.
|
||||
exit
|
||||
endif
|
||||
endif
|
||||
end do
|
||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
! call merge_selection_buffers(buf,buf2)
|
||||
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_alloc(pt2_data,N_states)
|
||||
! buf%mini = buf2%mini
|
||||
buf%cur = 0
|
||||
end if
|
||||
ctask = 0
|
||||
end if
|
||||
|
||||
if(done) exit
|
||||
ctask = ctask + 1
|
||||
end do
|
||||
|
||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
! call merge_selection_buffers(buf,buf2)
|
||||
call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
|
||||
! buf%mini = buf2%mini
|
||||
buf%cur = 0
|
||||
end if
|
||||
ctask = 0
|
||||
call pt2_dealloc(pt2_data)
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
||||
continue
|
||||
endif
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
if (buffer_ready) then
|
||||
call delete_selection_buffer(buf)
|
||||
! call delete_selection_buffer(buf2)
|
||||
endif
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
type(pt2_type), intent(in) :: pt2_data
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: ntasks, task_id(*)
|
||||
integer :: rc
|
||||
double precision, allocatable :: pt2_serialized(:)
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states)) )
|
||||
call pt2_serialize(pt2_data,N_states,pt2_serialized)
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
|
||||
if (rc == -1) then
|
||||
print *, irp_here, ': error sending result'
|
||||
stop 3
|
||||
return
|
||||
else if(rc /= size(pt2_serialized)*8) then
|
||||
stop 'push'
|
||||
endif
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
if (b%cur > 0) then
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
|
||||
if(rc /= 8*b%cur) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
|
||||
if(rc /= bit_kind*N_int*2*b%cur) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)
|
||||
if(rc /= 4*ntasks) then
|
||||
print *, 'f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)'
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
|
||||
print *, irp_here//': error in receiving ok'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntasks)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
implicit none
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
double precision, intent(out) :: val(*)
|
||||
integer(bit_kind), intent(out) :: det(N_int, 2, *)
|
||||
integer, intent(out) :: N, ntasks, task_id(*)
|
||||
integer :: rc, rn, i
|
||||
double precision, allocatable :: pt2_serialized(:)
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
|
||||
endif
|
||||
|
||||
allocate(pt2_serialized (pt2_type_size(N_states)) )
|
||||
rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized), 0)
|
||||
if (rc == -1) then
|
||||
ntasks = 1
|
||||
task_id(1) = 0
|
||||
else if(rc /= 8*size(pt2_serialized)) then
|
||||
stop 'pull'
|
||||
endif
|
||||
|
||||
call pt2_deserialize(pt2_data,N_states,pt2_serialized)
|
||||
deallocate(pt2_serialized)
|
||||
|
||||
if (N>0) then
|
||||
rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
|
||||
if(rc /= 8*N) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
|
||||
if(rc /= bit_kind*N_int*2*N) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
|
||||
endif
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)
|
||||
if(rc /= 4) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)
|
||||
if(rc /= 4*ntasks) then
|
||||
print *, 'f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)'
|
||||
endif
|
||||
|
||||
! Activate is zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
||||
if (rc /= 2) then
|
||||
print *, irp_here//': error in sending ok'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine provide_for_selection_slave
|
||||
PROVIDE psi_det_sorted_tc_order
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc
|
||||
end
|
||||
|
||||
|
@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
|
||||
|
||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
||||
|
||||
if (csubset == 0) return
|
||||
|
||||
allocate(fock_diag_tmp(2,mo_num+1))
|
||||
|
||||
call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
|
||||
@ -86,10 +88,13 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
|
||||
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
|
||||
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
|
||||
enddo
|
||||
! if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
|
||||
! ! No beta electron to excite
|
||||
! call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
|
||||
! endif
|
||||
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
|
||||
deallocate(fock_diag_tmp)
|
||||
end subroutine select_connected
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
|
||||
@ -136,7 +141,7 @@ double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
|
||||
end
|
||||
|
||||
|
||||
subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
|
||||
subroutine select_singles_and_doubles(i_generator, hole_mask, particle_mask, fock_diag_tmp, E0, pt2_data, buf, subset, csubset)
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
@ -151,8 +156,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
type(selection_buffer), intent(inout) :: buf
|
||||
|
||||
double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
integer :: h1, h2, s1, s2, s3, i1, i2, ib, sp, k, i, j, nt, ii, sze
|
||||
integer :: maskInd
|
||||
integer :: N_holes(2), N_particles(2)
|
||||
@ -170,6 +173,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
integer, allocatable :: preinteresting(:), prefullinteresting(:)
|
||||
integer, allocatable :: interesting(:), fullinteresting(:)
|
||||
integer, allocatable :: tmp_array(:)
|
||||
|
||||
integer, allocatable :: indices(:), exc_degree(:), iorder(:)
|
||||
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
|
||||
logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
|
||||
@ -178,15 +182,16 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_rows psi_bilinear_matrix_order psi_bilinear_matrix_transp_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
|
||||
PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc_order
|
||||
|
||||
PROVIDE banned_excitation
|
||||
|
||||
monoAdo = .true.
|
||||
monoBdo = .true.
|
||||
|
||||
if (csubset == 0) return
|
||||
|
||||
do k=1,N_int
|
||||
hole (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
|
||||
@ -198,7 +203,11 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
|
||||
call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
|
||||
|
||||
allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) )
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!double precision, parameter :: norm_thr = 1.d-16
|
||||
|
||||
allocate (indices(N_det), &
|
||||
exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
|
||||
|
||||
! Pre-compute excitation degrees wrt alpha determinants
|
||||
k=1
|
||||
@ -214,73 +223,76 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
if (nt > 2) cycle
|
||||
do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
|
||||
i = psi_bilinear_matrix_rows(l_a)
|
||||
if(nt + exc_degree(i) <= 4) then
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a))
|
||||
! if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k = k + 1
|
||||
! endif
|
||||
k=k+1
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Pre-compute excitation degrees wrt beta determinants
|
||||
do i=1,N_det_beta_unique
|
||||
call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
|
||||
call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
|
||||
psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
|
||||
enddo
|
||||
|
||||
! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
|
||||
! Remove also contributions < 1.d-20)
|
||||
do j=1,N_det_alpha_unique
|
||||
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int)
|
||||
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
|
||||
psi_det_generators(1,1,i_generator), nt, N_int)
|
||||
if (nt > 1) cycle
|
||||
do l_a = psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
|
||||
do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
|
||||
i = psi_bilinear_matrix_transp_columns(l_a)
|
||||
if(exc_degree(i) < 3) cycle
|
||||
if(nt + exc_degree(i) <= 4) then
|
||||
if (exc_degree(i) < 3) cycle
|
||||
if (nt + exc_degree(i) <= 4) then
|
||||
idx = psi_det_sorted_tc_order( &
|
||||
psi_bilinear_matrix_order( &
|
||||
psi_bilinear_matrix_transp_order(l_a)))
|
||||
! if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
! Removed to avoid introducing determinants already presents in the wf
|
||||
!if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
|
||||
indices(k) = idx
|
||||
k = k + 1
|
||||
! endif
|
||||
k=k+1
|
||||
!endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(exc_degree)
|
||||
nmax = k - 1
|
||||
nmax=k-1
|
||||
|
||||
call isort_noidx(indices,nmax)
|
||||
|
||||
! Start with 32 elements. Size will double along with the filtering.
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), interesting(0:32), fullinteresting(0:32))
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), &
|
||||
interesting(0:32), fullinteresting(0:32))
|
||||
preinteresting(:) = 0
|
||||
prefullinteresting(:) = 0
|
||||
|
||||
do i = 1, N_int
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
|
||||
negMask(i,2) = not(psi_det_generators(i,2,i_generator))
|
||||
enddo
|
||||
|
||||
do k = 1, nmax
|
||||
end do
|
||||
|
||||
do k=1,nmax
|
||||
i = indices(k)
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
do j = 2, N_int
|
||||
do j=2,N_int
|
||||
mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_tc(j,1,i))
|
||||
mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_tc(j,2,i))
|
||||
nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
|
||||
enddo
|
||||
end do
|
||||
|
||||
if(nt <= 4) then
|
||||
if(i <= N_det_selectors) then
|
||||
sze = preinteresting(0)
|
||||
if(sze+1 == size(preinteresting)) then
|
||||
allocate(tmp_array(0:sze))
|
||||
if (sze+1 == size(preinteresting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = preinteresting(0:sze)
|
||||
deallocate(preinteresting)
|
||||
allocate(preinteresting(0:2*sze))
|
||||
@ -289,9 +301,9 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
preinteresting(0) = sze+1
|
||||
preinteresting(sze+1) = i
|
||||
elseif(nt <= 2) then
|
||||
else if(nt <= 2) then
|
||||
sze = prefullinteresting(0)
|
||||
if(sze+1 == size(prefullinteresting)) then
|
||||
if (sze+1 == size(prefullinteresting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = prefullinteresting(0:sze)
|
||||
deallocate(prefullinteresting)
|
||||
@ -301,20 +313,16 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
prefullinteresting(0) = sze+1
|
||||
prefullinteresting(sze+1) = i
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
end if
|
||||
end if
|
||||
end do
|
||||
deallocate(indices)
|
||||
|
||||
allocate( banned(mo_num, mo_num,2), bannedOrb(mo_num, 2) )
|
||||
allocate( mat(N_states, mo_num, mo_num) )
|
||||
allocate( mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num) )
|
||||
allocate(banned(mo_num, mo_num,2), bannedOrb(mo_num, 2))
|
||||
allocate(mat(N_states, mo_num, mo_num))
|
||||
allocate(mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num))
|
||||
maskInd = -1
|
||||
|
||||
|
||||
|
||||
|
||||
do s1 = 1, 2
|
||||
do i1 = N_holes(s1), 1, -1 ! Generate low excitations first
|
||||
|
||||
@ -347,17 +355,17 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
|
||||
do ii = 1, preinteresting(0)
|
||||
i = preinteresting(ii)
|
||||
select case(N_int)
|
||||
case(1)
|
||||
select case (N_int)
|
||||
case (1)
|
||||
mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
case(2)
|
||||
case (2)
|
||||
mobMask(1:2,1) = iand(negMask(1:2,1), psi_det_sorted_tc(1:2,1,i))
|
||||
mobMask(1:2,2) = iand(negMask(1:2,2), psi_det_sorted_tc(1:2,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
|
||||
popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
|
||||
case(3)
|
||||
case (3)
|
||||
mobMask(1:3,1) = iand(negMask(1:3,1), psi_det_sorted_tc(1:3,1,i))
|
||||
mobMask(1:3,2) = iand(negMask(1:3,2), psi_det_sorted_tc(1:3,2,i))
|
||||
nt = 0
|
||||
@ -370,8 +378,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
case(4)
|
||||
end do
|
||||
case (4)
|
||||
mobMask(1:4,1) = iand(negMask(1:4,1), psi_det_sorted_tc(1:4,1,i))
|
||||
mobMask(1:4,2) = iand(negMask(1:4,2), psi_det_sorted_tc(1:4,2,i))
|
||||
nt = 0
|
||||
@ -384,7 +392,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
end do
|
||||
case default
|
||||
mobMask(1:N_int,1) = iand(negMask(1:N_int,1), psi_det_sorted_tc(1:N_int,1,i))
|
||||
mobMask(1:N_int,2) = iand(negMask(1:N_int,2), psi_det_sorted_tc(1:N_int,2,i))
|
||||
@ -398,12 +406,12 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
nt = nt+ popcnt(mobMask(j, 2))
|
||||
if (nt > 4) exit
|
||||
endif
|
||||
enddo
|
||||
end do
|
||||
end select
|
||||
|
||||
if(nt <= 4) then
|
||||
sze = interesting(0)
|
||||
if(sze+1 == size(interesting)) then
|
||||
if (sze+1 == size(interesting)) then
|
||||
allocate (tmp_array(0:sze))
|
||||
tmp_array(0:sze) = interesting(0:sze)
|
||||
deallocate(interesting)
|
||||
@ -425,8 +433,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
fullinteresting(0) = sze+1
|
||||
fullinteresting(sze+1) = i
|
||||
endif
|
||||
endif
|
||||
end if
|
||||
end if
|
||||
|
||||
enddo
|
||||
|
||||
@ -456,10 +464,10 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
endif
|
||||
fullinteresting(0) = sze+1
|
||||
fullinteresting(sze+1) = i
|
||||
endif
|
||||
enddo
|
||||
allocate( fullminilist (N_int, 2, fullinteresting(0)), &
|
||||
minilist (N_int, 2, interesting(0)) )
|
||||
end if
|
||||
end do
|
||||
allocate (fullminilist (N_int, 2, fullinteresting(0)), &
|
||||
minilist (N_int, 2, interesting(0)) )
|
||||
|
||||
do i = 1, fullinteresting(0)
|
||||
do k = 1, N_int
|
||||
@ -517,7 +525,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting, mat_l, mat_r)
|
||||
|
||||
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r)
|
||||
endif
|
||||
end if
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
@ -533,7 +542,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
|
||||
deallocate(banned, bannedOrb,mat)
|
||||
deallocate(mat_l, mat_r)
|
||||
|
||||
end subroutine select_singles_and_doubles
|
||||
|
||||
end subroutine
|
||||
|
||||
! ---
|
||||
|
||||
@ -626,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
negMask(i,2) = not(mask(i,2))
|
||||
end do
|
||||
|
||||
! print*,'in selection '
|
||||
do i = 1, N_sel
|
||||
! call debug_det(det(1,1,i),N_int)
|
||||
! print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
|
||||
if(interesting(i) < 0) then
|
||||
stop 'prefetch interesting(i) and det(i)'
|
||||
endif
|
||||
@ -681,11 +688,23 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
|
||||
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
|
||||
if(nt == 4) then
|
||||
call get_d2_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
if(transpose_two_e_int)then
|
||||
call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
else
|
||||
call get_d2_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
endif
|
||||
elseif(nt == 3) then
|
||||
call get_d1_new(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
if(transpose_two_e_int)then
|
||||
call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
else
|
||||
call get_d1_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
endif
|
||||
else
|
||||
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
if(transpose_two_e_int)then
|
||||
call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
else
|
||||
call get_d0_new (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
|
||||
endif
|
||||
endif
|
||||
elseif(nt == 4) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
@ -785,6 +804,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
|
||||
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
|
||||
|
||||
if (do_ormas) then
|
||||
logical, external :: det_allowed_ormas
|
||||
if (.not.det_allowed_ormas(det)) cycle
|
||||
endif
|
||||
|
||||
if(do_only_cas) then
|
||||
if( number_of_particles(det) > 0 ) cycle
|
||||
if( number_of_holes(det) > 0 ) cycle
|
||||
@ -872,104 +896,27 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
|
||||
do istate = 1,N_states
|
||||
delta_E = E0(istate) - Hii + E_shift
|
||||
double precision :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
|
||||
if(debug_tc_pt2 == 1)then !! Using the old version
|
||||
psi_h_alpha = 0.d0
|
||||
alpha_h_psi = 0.d0
|
||||
do iii = 1, N_det_selectors
|
||||
call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
|
||||
call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
|
||||
if(degree == 0)then
|
||||
print*,'problem !!!'
|
||||
print*,'a determinant is already in the wave function !!'
|
||||
print*,'it corresponds to the selector number ',iii
|
||||
call debug_det(det,N_int)
|
||||
stop
|
||||
endif
|
||||
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
|
||||
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
|
||||
psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
|
||||
alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
|
||||
enddo
|
||||
else if(debug_tc_pt2 == 2)then !! debugging the new version
|
||||
! psi_h_alpha_tmp = 0.d0
|
||||
! alpha_h_psi_tmp = 0.d0
|
||||
! do iii = 1, N_det_selectors ! old version
|
||||
! call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
|
||||
! call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
|
||||
! psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
|
||||
! alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
|
||||
! enddo
|
||||
psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
|
||||
alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
|
||||
psi_h_alpha = 0.d0
|
||||
alpha_h_psi = 0.d0
|
||||
do iii = 1, N_det ! old version
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
|
||||
psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
|
||||
alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
|
||||
enddo
|
||||
if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
|
||||
error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
|
||||
if(error.gt.1.d-2)then
|
||||
call debug_det(det, N_int)
|
||||
print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
|
||||
print*,psi_h_alpha , alpha_h_psi
|
||||
print*,psi_h_alpha_tmp , alpha_h_psi_tmp
|
||||
print*,'selectors '
|
||||
do iii = 1, N_det_selectors ! old version
|
||||
print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
|
||||
call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
|
||||
print*,i_h_alpha,alpha_h_i
|
||||
call debug_det(psi_selectors(1,1,iii),N_int)
|
||||
enddo
|
||||
! print*,'psi_det '
|
||||
! do iii = 1, N_det! old version
|
||||
! print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
|
||||
! call debug_det(psi_det(1,1,iii),N_int)
|
||||
! enddo
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
else
|
||||
psi_h_alpha = mat_l(istate, p1, p2)
|
||||
alpha_h_psi = mat_r(istate, p1, p2)
|
||||
endif
|
||||
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
||||
psi_h_alpha = mat_l(istate, p1, p2)
|
||||
alpha_h_psi = mat_r(istate, p1, p2)
|
||||
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
||||
tmp = dsqrt(delta_E * delta_E + val)
|
||||
! if (delta_E < 0.d0) then
|
||||
! tmp = -tmp
|
||||
! endif
|
||||
e_pert(istate) = 0.25 * val / delta_E
|
||||
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
|
||||
if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
|
||||
coef(istate) = e_pert(istate) / psi_h_alpha
|
||||
if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
|
||||
coef(istate) = e_pert(istate) / psi_h_alpha
|
||||
else
|
||||
coef(istate) = alpha_h_psi / delta_E
|
||||
coef(istate) = alpha_h_psi / delta_E
|
||||
endif
|
||||
|
||||
if(selection_tc == 1)then
|
||||
if(e_pert(istate).lt.0.d0)then
|
||||
if(e_pert(istate).lt.0.d0)then
|
||||
e_pert(istate)=0.d0
|
||||
else
|
||||
else
|
||||
e_pert(istate)=-e_pert(istate)
|
||||
endif
|
||||
else if(selection_tc == -1)then
|
||||
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
|
||||
endif
|
||||
|
||||
! if(selection_tc == 1 )then
|
||||
! if(e_pert(istate).lt.0.d0)then
|
||||
! e_pert(istate) = 0.d0
|
||||
! endif
|
||||
! else if(selection_tc == -1)then
|
||||
! if(e_pert(istate).gt.0.d0)then
|
||||
! e_pert(istate) = 0.d0
|
||||
! endif
|
||||
! endif
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
@ -980,8 +927,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
||||
psi_h_alpha = mat_l(istate, p1, p2)
|
||||
|
||||
pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
|
||||
pt2_data % variance(istate) = pt2_data % variance(istate) + dabs(e_pert(istate))
|
||||
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
|
||||
if(e_pert(istate).gt.0.d0)then! accumulate the positive part of the pt2
|
||||
pt2_data % variance(istate) = pt2_data % variance(istate) + e_pert(istate)
|
||||
else ! accumulate the negative part of the pt2
|
||||
pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)
|
||||
endif
|
||||
|
||||
select case (weight_selection)
|
||||
case(5)
|
||||
|
@ -1,424 +0,0 @@
|
||||
|
||||
subroutine create_selection_buffer(N, size_in, res)
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Allocates the memory for a selection buffer.
|
||||
! The arrays have dimension size_in and the maximum number of elements is N
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: N, size_in
|
||||
type(selection_buffer), intent(out) :: res
|
||||
|
||||
integer :: siz
|
||||
siz = max(size_in,1)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
rss = memory_of_double(siz)*(N_int*2+1)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
allocate(res%det(N_int, 2, siz), res%val(siz))
|
||||
|
||||
res%val(:) = 0d0
|
||||
res%det(:,:,:) = 0_8
|
||||
res%N = N
|
||||
res%mini = 0d0
|
||||
res%cur = 0
|
||||
end subroutine
|
||||
|
||||
subroutine delete_selection_buffer(b)
|
||||
use selection_types
|
||||
implicit none
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
if (associated(b%det)) then
|
||||
deallocate(b%det)
|
||||
endif
|
||||
if (associated(b%val)) then
|
||||
deallocate(b%val)
|
||||
endif
|
||||
NULLIFY(b%det)
|
||||
NULLIFY(b%val)
|
||||
b%cur = 0
|
||||
b%mini = 0.d0
|
||||
b%N = 0
|
||||
end
|
||||
|
||||
|
||||
subroutine add_to_selection_buffer(b, det, val)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer(bit_kind), intent(in) :: det(N_int, 2)
|
||||
double precision, intent(in) :: val
|
||||
integer :: i
|
||||
|
||||
if(b%N > 0 .and. val <= b%mini) then
|
||||
b%cur += 1
|
||||
b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
|
||||
b%val(b%cur) = val
|
||||
if(b%cur == size(b%val)) then
|
||||
call sort_selection_buffer(b)
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
subroutine merge_selection_buffers(b1, b2)
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Merges the selection buffers b1 and b2 into b2
|
||||
END_DOC
|
||||
type(selection_buffer), intent(inout) :: b1
|
||||
type(selection_buffer), intent(inout) :: b2
|
||||
integer(bit_kind), pointer :: detmp(:,:,:)
|
||||
double precision, pointer :: val(:)
|
||||
integer :: i, i1, i2, k, nmwen, sze
|
||||
if (b1%cur == 0) return
|
||||
do while (b1%val(b1%cur) > b2%mini)
|
||||
b1%cur = b1%cur-1
|
||||
if (b1%cur == 0) then
|
||||
return
|
||||
endif
|
||||
enddo
|
||||
nmwen = min(b1%N, b1%cur+b2%cur)
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
sze = max(size(b1%val), size(b2%val))
|
||||
rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
|
||||
call check_mem(rss,irp_here)
|
||||
allocate(val(sze), detmp(N_int, 2, sze))
|
||||
i1=1
|
||||
i2=1
|
||||
do i=1,nmwen
|
||||
if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
|
||||
exit
|
||||
else if (i1 > b1%cur) then
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
else if (i2 > b2%cur) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
if (b1%val(i1) <= b2%val(i2)) then
|
||||
val(i) = b1%val(i1)
|
||||
detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
|
||||
detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
|
||||
i1=i1+1
|
||||
else
|
||||
val(i) = b2%val(i2)
|
||||
detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
|
||||
detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
|
||||
i2=i2+1
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
deallocate(b2%det, b2%val)
|
||||
do i=nmwen+1,b2%N
|
||||
val(i) = 0.d0
|
||||
detmp(1:N_int,1:2,i) = 0_bit_kind
|
||||
enddo
|
||||
b2%det => detmp
|
||||
b2%val => val
|
||||
! if(selection_tc == 1)then
|
||||
! b2%mini = max(b2%mini,b2%val(b2%N))
|
||||
! else
|
||||
b2%mini = min(b2%mini,b2%val(b2%N))
|
||||
! endif
|
||||
b2%cur = nmwen
|
||||
end
|
||||
|
||||
|
||||
subroutine sort_selection_buffer(b)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, allocatable :: iorder(:)
|
||||
integer(bit_kind), pointer :: detmp(:,:,:)
|
||||
integer :: i, nmwen
|
||||
logical, external :: detEq
|
||||
if (b%N == 0 .or. b%cur == 0) return
|
||||
nmwen = min(b%N, b%cur)
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
|
||||
call check_mem(rss,irp_here)
|
||||
allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
|
||||
do i=1,b%cur
|
||||
iorder(i) = i
|
||||
end do
|
||||
call dsort(b%val, iorder, b%cur)
|
||||
do i=1, nmwen
|
||||
detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
|
||||
detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
|
||||
end do
|
||||
deallocate(b%det,iorder)
|
||||
b%det => detmp
|
||||
! if(selection_tc == 1)then
|
||||
! b%mini = max(b%mini,b%val(b%N))
|
||||
! else
|
||||
b%mini = min(b%mini,b%val(b%N))
|
||||
! endif
|
||||
b%cur = nmwen
|
||||
end subroutine
|
||||
|
||||
subroutine make_selection_buffer_s2(b)
|
||||
use selection_types
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
|
||||
integer(bit_kind), allocatable :: o(:,:,:)
|
||||
double precision, allocatable :: val(:)
|
||||
|
||||
integer :: n_d
|
||||
integer :: i,k,sze,n_alpha,j,n
|
||||
logical :: dup
|
||||
|
||||
! Sort
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8, external :: configuration_search_key
|
||||
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
||||
logical, allocatable :: duplicate(:)
|
||||
|
||||
n_d = b%cur
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
rss = (4*N_int+4)*memory_of_double(n_d)
|
||||
call check_mem(rss,irp_here)
|
||||
allocate(o(N_int,2,n_d), iorder(n_d), duplicate(n_d), bit_tmp(n_d), &
|
||||
tmp_array(N_int,2,n_d), val(n_d) )
|
||||
|
||||
do i=1,n_d
|
||||
do k=1,N_int
|
||||
o(k,1,i) = ieor(b%det(k,1,i), b%det(k,2,i))
|
||||
o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i))
|
||||
enddo
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = configuration_search_key(o(1,1,i),N_int)
|
||||
enddo
|
||||
|
||||
deallocate(b%det)
|
||||
|
||||
call i8sort(bit_tmp,iorder,n_d)
|
||||
|
||||
do i=1,n_d
|
||||
do k=1,N_int
|
||||
tmp_array(k,1,i) = o(k,1,iorder(i))
|
||||
tmp_array(k,2,i) = o(k,2,iorder(i))
|
||||
enddo
|
||||
val(i) = b%val(iorder(i))
|
||||
duplicate(i) = .False.
|
||||
enddo
|
||||
|
||||
! Find duplicates
|
||||
do i=1,n_d-1
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
j = i+1
|
||||
do while (bit_tmp(j)==bit_tmp(i))
|
||||
if (duplicate(j)) then
|
||||
j+=1
|
||||
if (j>n_d) then
|
||||
exit
|
||||
endif
|
||||
cycle
|
||||
endif
|
||||
dup = .True.
|
||||
do k=1,N_int
|
||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
|
||||
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
||||
dup = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (dup) then
|
||||
val(i) = max(val(i), val(j))
|
||||
duplicate(j) = .True.
|
||||
endif
|
||||
j+=1
|
||||
if (j>n_d) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate (b%val)
|
||||
! Copy filtered result
|
||||
integer :: n_p
|
||||
n_p=0
|
||||
do i=1,n_d
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
n_p = n_p + 1
|
||||
do k=1,N_int
|
||||
o(k,1,n_p) = tmp_array(k,1,i)
|
||||
o(k,2,n_p) = tmp_array(k,2,i)
|
||||
enddo
|
||||
val(n_p) = val(i)
|
||||
enddo
|
||||
|
||||
! Sort by importance
|
||||
do i=1,n_p
|
||||
iorder(i) = i
|
||||
end do
|
||||
call dsort(val,iorder,n_p)
|
||||
do i=1,n_p
|
||||
do k=1,N_int
|
||||
tmp_array(k,1,i) = o(k,1,iorder(i))
|
||||
tmp_array(k,2,i) = o(k,2,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
do i=1,n_p
|
||||
do k=1,N_int
|
||||
o(k,1,i) = tmp_array(k,1,i)
|
||||
o(k,2,i) = tmp_array(k,2,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Create determinants
|
||||
n_d = 0
|
||||
do i=1,n_p
|
||||
call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
|
||||
n_d = n_d + sze
|
||||
if (n_d > b%cur) then
|
||||
! if (n_d - b%cur > b%cur - n_d + sze) then
|
||||
! n_d = n_d - sze
|
||||
! endif
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
|
||||
rss = (4*N_int+2)*memory_of_double(n_d)
|
||||
call check_mem(rss,irp_here)
|
||||
allocate(b%det(N_int,2,2*n_d), b%val(2*n_d))
|
||||
k=1
|
||||
do i=1,n_p
|
||||
n=n_d
|
||||
call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
|
||||
call configuration_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
|
||||
do j=k,k+n-1
|
||||
b%val(j) = val(i)
|
||||
enddo
|
||||
k = k+n
|
||||
if (k > n_d) exit
|
||||
enddo
|
||||
deallocate(o)
|
||||
b%cur = n_d
|
||||
b%N = n_d
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine remove_duplicates_in_selection_buffer(b)
|
||||
use selection_types
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
|
||||
integer(bit_kind), allocatable :: o(:,:,:)
|
||||
double precision, allocatable :: val(:)
|
||||
|
||||
integer :: n_d
|
||||
integer :: i,k,sze,n_alpha,j,n
|
||||
logical :: dup
|
||||
|
||||
! Sort
|
||||
integer, allocatable :: iorder(:)
|
||||
integer*8, allocatable :: bit_tmp(:)
|
||||
integer*8, external :: det_search_key
|
||||
integer(bit_kind), allocatable :: tmp_array(:,:,:)
|
||||
logical, allocatable :: duplicate(:)
|
||||
|
||||
n_d = b%cur
|
||||
logical :: found_duplicates
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
rss = (4*N_int+4)*memory_of_double(n_d)
|
||||
call check_mem(rss,irp_here)
|
||||
|
||||
found_duplicates = .False.
|
||||
allocate(iorder(n_d), duplicate(n_d), bit_tmp(n_d), &
|
||||
tmp_array(N_int,2,n_d), val(n_d) )
|
||||
|
||||
do i=1,n_d
|
||||
iorder(i) = i
|
||||
bit_tmp(i) = det_search_key(b%det(1,1,i),N_int)
|
||||
enddo
|
||||
|
||||
call i8sort(bit_tmp,iorder,n_d)
|
||||
|
||||
do i=1,n_d
|
||||
do k=1,N_int
|
||||
tmp_array(k,1,i) = b%det(k,1,iorder(i))
|
||||
tmp_array(k,2,i) = b%det(k,2,iorder(i))
|
||||
enddo
|
||||
val(i) = b%val(iorder(i))
|
||||
duplicate(i) = .False.
|
||||
enddo
|
||||
|
||||
! Find duplicates
|
||||
do i=1,n_d-1
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
j = i+1
|
||||
do while (bit_tmp(j)==bit_tmp(i))
|
||||
if (duplicate(j)) then
|
||||
j+=1
|
||||
if (j>n_d) then
|
||||
exit
|
||||
endif
|
||||
cycle
|
||||
endif
|
||||
dup = .True.
|
||||
do k=1,N_int
|
||||
if ( (tmp_array(k,1,i) /= tmp_array(k,1,j)) &
|
||||
.or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
|
||||
dup = .False.
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
if (dup) then
|
||||
duplicate(j) = .True.
|
||||
found_duplicates = .True.
|
||||
endif
|
||||
j+=1
|
||||
if (j>n_d) then
|
||||
exit
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if (found_duplicates) then
|
||||
|
||||
! Copy filtered result
|
||||
integer :: n_p
|
||||
n_p=0
|
||||
do i=1,n_d
|
||||
if (duplicate(i)) then
|
||||
cycle
|
||||
endif
|
||||
n_p = n_p + 1
|
||||
do k=1,N_int
|
||||
b%det(k,1,n_p) = tmp_array(k,1,i)
|
||||
b%det(k,2,n_p) = tmp_array(k,2,i)
|
||||
enddo
|
||||
val(n_p) = val(i)
|
||||
enddo
|
||||
b%cur=n_p
|
||||
b%N=n_p
|
||||
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
@ -1,134 +0,0 @@
|
||||
BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weights adjusted along the selection to make the PT2 contributions
|
||||
! of each state coincide.
|
||||
END_DOC
|
||||
pt2_match_weight(:) = 1.d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weights adjusted along the selection to make the variances
|
||||
! of each state coincide.
|
||||
END_DOC
|
||||
variance_match_weight(:) = 1.d0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
subroutine update_pt2_and_variance_weights(pt2_data, N_st)
|
||||
implicit none
|
||||
use selection_types
|
||||
BEGIN_DOC
|
||||
! Updates the PT2- and Variance- matching weights.
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st
|
||||
type(pt2_type), intent(in) :: pt2_data
|
||||
double precision :: pt2(N_st)
|
||||
double precision :: variance(N_st)
|
||||
|
||||
double precision :: avg, element, dt, x
|
||||
integer :: k
|
||||
pt2(:) = pt2_data % pt2(:)
|
||||
variance(:) = pt2_data % variance(:)
|
||||
|
||||
avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
dt = 8.d0 !* selection_factor
|
||||
do k=1,N_st
|
||||
element = exp(dt*(pt2(k)/avg - 1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
pt2_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
|
||||
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
|
||||
|
||||
do k=1,N_st
|
||||
element = exp(dt*(variance(k)/avg -1.d0))
|
||||
element = min(2.0d0 , element)
|
||||
element = max(0.5d0 , element)
|
||||
variance_match_weight(k) *= element
|
||||
enddo
|
||||
|
||||
if (N_det < 100) then
|
||||
! For tiny wave functions, weights are 1.d0
|
||||
pt2_match_weight(:) = 1.d0
|
||||
variance_match_weight(:) = 1.d0
|
||||
endif
|
||||
|
||||
threshold_davidson_pt2 = min(1.d-6, &
|
||||
max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
|
||||
|
||||
SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Weights used in the selection criterion
|
||||
END_DOC
|
||||
select case (weight_selection)
|
||||
|
||||
case (0)
|
||||
print *, 'Using input weights in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states)
|
||||
|
||||
case (1)
|
||||
print *, 'Using 1/c_max^2 weight in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||
|
||||
case (2)
|
||||
print *, 'Using pt2-matching weight in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
|
||||
case (3)
|
||||
print *, 'Using variance-matching weight in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
case (4)
|
||||
print *, 'Using variance- and pt2-matching weights in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
case (5)
|
||||
print *, 'Using variance-matching weight in selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
case (6)
|
||||
print *, 'Using CI coefficient-based selection'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states)
|
||||
|
||||
case (7)
|
||||
print *, 'Input weights multiplied by variance- and pt2-matching'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
case (8)
|
||||
print *, 'Input weights multiplied by pt2-matching'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states)
|
||||
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
|
||||
|
||||
case (9)
|
||||
print *, 'Input weights multiplied by variance-matching'
|
||||
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states)
|
||||
print *, '# var weight ', real(variance_match_weight(:),4)
|
||||
|
||||
end select
|
||||
print *, '# Total weight ', real(selection_weight(:),4)
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -1,348 +0,0 @@
|
||||
subroutine run_slave_cipsi
|
||||
|
||||
BEGIN_DOC
|
||||
! Helper program for distributed parallelism
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
call omp_set_max_active_levels(1)
|
||||
distributed_davidson = .False.
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf distributed_davidson
|
||||
call provide_everything
|
||||
call switch_qp_run_to_master
|
||||
call run_slave_main
|
||||
end
|
||||
|
||||
subroutine provide_everything
|
||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
|
||||
|
||||
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
|
||||
PROVIDE psi_det psi_coef threshold_generators state_average_weight
|
||||
PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
|
||||
end
|
||||
|
||||
|
||||
subroutine run_slave_main
|
||||
|
||||
use f77_zmq
|
||||
|
||||
implicit none
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
IRP_ENDIF
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
double precision :: energy(N_states)
|
||||
character*(64) :: states(10)
|
||||
character*(64) :: old_state
|
||||
integer :: rc, i, ierr
|
||||
double precision :: t0, t1
|
||||
|
||||
integer, external :: zmq_get_dvector, zmq_get_N_det_generators
|
||||
integer, external :: zmq_get8_dvector
|
||||
integer, external :: zmq_get_ivector
|
||||
integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_psi_bilinear
|
||||
integer, external :: zmq_get_psi_notouch
|
||||
integer, external :: zmq_get_N_states_diag
|
||||
|
||||
zmq_context = f77_zmq_ctx_new ()
|
||||
states(1) = 'selection'
|
||||
states(2) = 'davidson'
|
||||
states(3) = 'pt2'
|
||||
old_state = 'Waiting'
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master
|
||||
PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
|
||||
PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
do
|
||||
|
||||
if (mpi_master) then
|
||||
call wait_for_states(states,zmq_state,size(states))
|
||||
if (zmq_state(1:64) == old_state(1:64)) then
|
||||
call usleep(200)
|
||||
cycle
|
||||
else
|
||||
old_state(1:64) = zmq_state(1:64)
|
||||
endif
|
||||
print *, trim(zmq_state)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in broadcast of zmq_state'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(zmq_state(1:7) == 'Stopped') then
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
if (zmq_state(1:9) == 'selection') then
|
||||
|
||||
! Selection
|
||||
! ---------
|
||||
|
||||
call wall_time(t0)
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_psi')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector threshold_generators')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector energy')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_N_det_generators')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_N_det_selectors')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector state_average_weight')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector selection_weight')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
|
||||
pt2_e0_denominator(1:N_states) = energy(1:N_states)
|
||||
TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
|
||||
|
||||
if (mpi_master) then
|
||||
print *, 'N_det', N_det
|
||||
print *, 'N_det_generators', N_det_generators
|
||||
print *, 'N_det_selectors', N_det_selectors
|
||||
print *, 'pt2_e0_denominator', pt2_e0_denominator
|
||||
print *, 'pt2_stoch_istate', pt2_stoch_istate
|
||||
print *, 'state_average_weight', state_average_weight
|
||||
print *, 'selection_weight', selection_weight
|
||||
endif
|
||||
call wall_time(t1)
|
||||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('Entering OpenMP section')
|
||||
IRP_ENDIF
|
||||
!$OMP PARALLEL PRIVATE(i)
|
||||
i = omp_get_thread_num()
|
||||
call run_selection_slave(0,i,energy)
|
||||
!$OMP END PARALLEL
|
||||
print *, mpi_rank, ': Selection done'
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
call mpi_print('----------')
|
||||
|
||||
else if (zmq_state(1:8) == 'davidson') then
|
||||
|
||||
! Davidson
|
||||
! --------
|
||||
|
||||
call wall_time(t0)
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_N_states_diag')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_psi')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
|
||||
call wall_time(t1)
|
||||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
|
||||
!---
|
||||
call omp_set_max_active_levels(8)
|
||||
call davidson_slave_tcp(0)
|
||||
call omp_set_max_active_levels(1)
|
||||
print *, mpi_rank, ': Davidson done'
|
||||
!---
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
call mpi_print('----------')
|
||||
|
||||
else if (zmq_state(1:3) == 'pt2') then
|
||||
|
||||
! PT2
|
||||
! ---
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
call wall_time(t0)
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_psi')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_N_det_generators')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_N_det_selectors')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector threshold_generators')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector energy')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_ivector pt2_stoch_istate')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector state_average_weight')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('zmq_get_dvector selection_weight')
|
||||
IRP_ENDIF
|
||||
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
|
||||
pt2_e0_denominator(1:N_states) = energy(1:N_states)
|
||||
SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors
|
||||
|
||||
|
||||
call wall_time(t1)
|
||||
call write_double(6,(t1-t0),'Broadcast time')
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
call mpi_print('Entering OpenMP section')
|
||||
IRP_ENDIF
|
||||
if (.true.) then
|
||||
integer :: nproc_target, ii
|
||||
double precision :: mem_collector, mem, rss
|
||||
|
||||
call resident_memory(rss)
|
||||
|
||||
nproc_target = nthreads_pt2
|
||||
ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
|
||||
|
||||
do
|
||||
mem = rss + & !
|
||||
nproc_target * 8.d0 * & ! bytes
|
||||
( 0.5d0*pt2_n_tasks_max & ! task_id
|
||||
+ 64.d0*pt2_n_tasks_max & ! task
|
||||
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
|
||||
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||
+ 3.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
||||
! prefullinteresting, fullinteresting
|
||||
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
||||
+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(mem,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (mem+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
nproc_target = nproc_target - 1
|
||||
|
||||
enddo
|
||||
|
||||
if (N_det > 100000) then
|
||||
|
||||
if (mpi_master) then
|
||||
print *, 'N_det', N_det
|
||||
print *, 'N_det_generators', N_det_generators
|
||||
print *, 'N_det_selectors', N_det_selectors
|
||||
print *, 'pt2_e0_denominator', pt2_e0_denominator
|
||||
print *, 'pt2_stoch_istate', pt2_stoch_istate
|
||||
print *, 'state_average_weight', state_average_weight
|
||||
print *, 'selection_weight', selection_weight
|
||||
print *, 'Number of threads', nproc_target
|
||||
endif
|
||||
|
||||
if (h0_type == 'CFG') then
|
||||
PROVIDE det_to_configuration
|
||||
endif
|
||||
|
||||
PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
|
||||
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
|
||||
|
||||
if (mpi_master) then
|
||||
print *, 'Running PT2'
|
||||
endif
|
||||
!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
i = omp_get_thread_num()
|
||||
call run_pt2_slave(0,i,pt2_e0_denominator)
|
||||
!$OMP END PARALLEL
|
||||
FREE state_average_weight
|
||||
print *, mpi_rank, ': PT2 done'
|
||||
print *, '-------'
|
||||
|
||||
endif
|
||||
endif
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
print *, irp_here, 'error in barrier'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
call mpi_print('----------')
|
||||
|
||||
endif
|
||||
|
||||
end do
|
||||
IRP_IF MPI
|
||||
call MPI_finalize(ierr)
|
||||
IRP_ENDIF
|
||||
end
|
||||
|
||||
|
||||
|
@ -11,15 +11,13 @@ subroutine run_stochastic_cipsi
|
||||
implicit none
|
||||
integer :: i, j, k, ndet
|
||||
integer :: to_select
|
||||
logical :: print_pt2
|
||||
logical :: has
|
||||
type(pt2_type) :: pt2_data, pt2_data_err
|
||||
double precision :: rss
|
||||
double precision :: correlation_energy_ratio, E_denom, E_tc, norm
|
||||
double precision :: correlation_energy_ratio
|
||||
double precision :: hf_energy_ref
|
||||
double precision :: relative_error
|
||||
double precision, allocatable :: ept2(:), pt1(:), extrap_energy(:)
|
||||
double precision, allocatable :: zeros(:)
|
||||
double precision, allocatable :: zeros(:),E_tc(:), norm(:)
|
||||
|
||||
logical, external :: qp_stop
|
||||
double precision, external :: memory_of_double
|
||||
@ -32,14 +30,13 @@ subroutine run_stochastic_cipsi
|
||||
write(*,*) i, Fock_matrix_tc_mo_tot(i,i)
|
||||
enddo
|
||||
|
||||
N_iter = 1
|
||||
threshold_generators = 1.d0
|
||||
SOFT_TOUCH threshold_generators
|
||||
|
||||
rss = memory_of_double(N_states)*4.d0
|
||||
call check_mem(rss, irp_here)
|
||||
|
||||
allocate(zeros(N_states))
|
||||
allocate(zeros(N_states),E_tc(N_states), norm(N_states))
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
call pt2_alloc(pt2_data_err, N_states)
|
||||
|
||||
@ -55,32 +52,27 @@ subroutine run_stochastic_cipsi
|
||||
! if (s2_eig) then
|
||||
! call make_s2_eigenfunction
|
||||
! endif
|
||||
print_pt2 = .False.
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||
! call routine_save_right
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm)
|
||||
|
||||
|
||||
! if (N_det > N_det_max) then
|
||||
! psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
|
||||
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
|
||||
! psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
|
||||
! N_det = N_det_max
|
||||
! soft_touch N_det psi_det psi_coef
|
||||
! if (s2_eig) then
|
||||
! call make_s2_eigenfunction
|
||||
! endif
|
||||
! print_pt2 = .False.
|
||||
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm)
|
||||
! call routine_save_right
|
||||
! endif
|
||||
|
||||
allocate(ept2(1000),pt1(1000),extrap_energy(100))
|
||||
|
||||
correlation_energy_ratio = 0.d0
|
||||
|
||||
! thresh_it_dav = 5.d-5
|
||||
! soft_touch thresh_it_dav
|
||||
|
||||
print_pt2 = .True.
|
||||
do while( (N_det < N_det_max) .and. &
|
||||
(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max))
|
||||
|
||||
@ -91,15 +83,18 @@ subroutine run_stochastic_cipsi
|
||||
to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
|
||||
to_select = max(N_states_diag, to_select)
|
||||
|
||||
E_denom = E_tc ! TC Energy of the current wave function
|
||||
print*,'E_tc = ',E_tc
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
call pt2_alloc(pt2_data_err, N_states)
|
||||
call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
||||
if(transpose_two_e_int)then
|
||||
provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
|
||||
endif
|
||||
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
||||
! stop
|
||||
|
||||
call print_summary(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
||||
call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
|
||||
|
||||
call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
|
||||
|
||||
@ -117,48 +112,19 @@ subroutine run_stochastic_cipsi
|
||||
PROVIDE psi_det
|
||||
PROVIDE psi_det_sorted_tc
|
||||
|
||||
ept2(N_iter-1) = E_tc + nuclear_repulsion + (pt2_data % pt2(1))/norm
|
||||
pt1(N_iter-1) = dsqrt(pt2_data % overlap(1,1))
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm)
|
||||
! stop
|
||||
if (qp_stop()) exit
|
||||
enddo
|
||||
! print*,'data to extrapolate '
|
||||
! do i = 2, N_iter
|
||||
! print*,'iteration ',i
|
||||
! print*,'pt1,Ept2',pt1(i),ept2(i)
|
||||
! call get_extrapolated_energy(i-1,ept2(i),pt1(i),extrap_energy(i))
|
||||
! do j = 2, i
|
||||
! print*,'j,e,energy',j,extrap_energy(j)
|
||||
! enddo
|
||||
! enddo
|
||||
|
||||
! thresh_it_dav = 5.d-6
|
||||
! soft_touch thresh_it_dav
|
||||
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
call pt2_alloc(pt2_data, N_states)
|
||||
call pt2_alloc(pt2_data_err, N_states)
|
||||
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||
! if (.not.qp_stop()) then
|
||||
! if (N_det < N_det_max) then
|
||||
! thresh_it_dav = 5.d-7
|
||||
! soft_touch thresh_it_dav
|
||||
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||
! endif
|
||||
!
|
||||
! call pt2_dealloc(pt2_data)
|
||||
! call pt2_dealloc(pt2_data_err)
|
||||
! call pt2_alloc(pt2_data, N_states)
|
||||
! call pt2_alloc(pt2_data_err, N_states)
|
||||
! call ZMQ_pt2(E_denom, pt2_data, pt2_data_err, relative_error, 0) ! Stochastic PT2
|
||||
! call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
|
||||
! endif
|
||||
! call pt2_dealloc(pt2_data)
|
||||
! call pt2_dealloc(pt2_data_err)
|
||||
! call routine_save_right
|
||||
call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm)
|
||||
call pt2_dealloc(pt2_data)
|
||||
call pt2_dealloc(pt2_data_err)
|
||||
|
||||
end
|
||||
|
||||
|
@ -9,6 +9,8 @@ subroutine write_cipsi_json(pt2_data, pt2_data_err)
|
||||
|
||||
call lock_io
|
||||
character*(64), allocatable :: fmtk(:)
|
||||
double precision:: pt2_minus,pt2_plus,pt2_tot, pt2_abs
|
||||
double precision :: error_pt2_minus, error_pt2_plus, error_pt2_tot, error_pt2_abs
|
||||
integer :: N_states_p, N_iter_p
|
||||
N_states_p = min(N_states,N_det)
|
||||
N_iter_p = min(N_iter,8)
|
||||
@ -26,15 +28,34 @@ subroutine write_cipsi_json(pt2_data, pt2_data_err)
|
||||
endif
|
||||
write(json_unit, json_array_open_fmt) 'states'
|
||||
do k=1,N_states_p
|
||||
pt2_plus = pt2_data % variance(k)
|
||||
pt2_minus = pt2_data % pt2(k)
|
||||
pt2_abs = pt2_plus - pt2_minus
|
||||
pt2_tot = pt2_plus + pt2_minus
|
||||
error_pt2_minus = pt2_data_err % pt2(k)
|
||||
error_pt2_plus = pt2_data_err % variance(k)
|
||||
error_pt2_tot = dsqrt(error_pt2_minus**2+error_pt2_plus**2)
|
||||
error_pt2_abs = error_pt2_tot ! same variance because independent variables
|
||||
write(json_unit, json_dict_uopen_fmt)
|
||||
write(json_unit, json_real_fmt) 'energy', psi_energy_with_nucl_rep(k)
|
||||
write(json_unit, json_real_fmt) 's2', psi_s2(k)
|
||||
write(json_unit, json_real_fmt) 'pt2', pt2_data % pt2(k)
|
||||
write(json_unit, json_real_fmt) 'pt2_err', pt2_data_err % pt2(k)
|
||||
|
||||
write(json_unit, json_real_fmt) 'pt2', pt2_tot
|
||||
write(json_unit, json_real_fmt) 'pt2_err', error_pt2_tot
|
||||
|
||||
write(json_unit, json_real_fmt) 'pt2_minus', pt2_minus
|
||||
write(json_unit, json_real_fmt) 'pt2_minus_err', error_pt2_minus
|
||||
|
||||
write(json_unit, json_real_fmt) 'pt2_abs', pt2_abs
|
||||
write(json_unit, json_real_fmt) 'pt2_abs_err', error_pt2_abs
|
||||
|
||||
write(json_unit, json_real_fmt) 'pt2_plus', pt2_plus
|
||||
write(json_unit, json_real_fmt) 'pt2_plus_err', error_pt2_plus
|
||||
|
||||
write(json_unit, json_real_fmt) 'rpt2', pt2_data % rpt2(k)
|
||||
write(json_unit, json_real_fmt) 'rpt2_err', pt2_data_err % rpt2(k)
|
||||
write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
|
||||
write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
|
||||
! write(json_unit, json_real_fmt) 'variance', pt2_data % variance(k)
|
||||
! write(json_unit, json_real_fmt) 'variance_err', pt2_data_err % variance(k)
|
||||
write(json_unit, json_array_open_fmt) 'ex_energy'
|
||||
do i=2,N_iter_p
|
||||
write(json_unit, fmtk(i)) extrapolated_energy(i,k)
|
||||
|
@ -1,235 +0,0 @@
|
||||
subroutine ZMQ_selection(N_in, pt2_data)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
||||
integer, intent(in) :: N_in
|
||||
type(selection_buffer) :: b
|
||||
integer :: i, l, N
|
||||
integer, external :: omp_get_thread_num
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
|
||||
PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
|
||||
|
||||
N = max(N_in,1)
|
||||
N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
|
||||
if (.True.) then
|
||||
PROVIDE pt2_e0_denominator nproc
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
|
||||
|
||||
integer, external :: zmq_put_psi
|
||||
integer, external :: zmq_put_N_det_generators
|
||||
integer, external :: zmq_put_N_det_selectors
|
||||
integer, external :: zmq_put_dvector
|
||||
|
||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||
stop 'Unable to put psi on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_generators on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||||
stop 'Unable to put energy on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||||
stop 'Unable to put state_average_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
|
||||
stop 'Unable to put selection_weight on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
|
||||
stop 'Unable to put threshold_generators on ZMQ server'
|
||||
endif
|
||||
call create_selection_buffer(N, N*2, b)
|
||||
endif
|
||||
|
||||
integer, external :: add_task_to_taskserver
|
||||
character(len=100000) :: task
|
||||
integer :: j,k,ipos
|
||||
ipos=1
|
||||
task = ' '
|
||||
|
||||
|
||||
do i= 1, N_det_generators
|
||||
do j=1,pt2_F(i)
|
||||
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
|
||||
ipos += 30
|
||||
if (ipos > 100000-30) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
ipos=1
|
||||
endif
|
||||
end do
|
||||
enddo
|
||||
if (ipos > 1) then
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||||
stop 'Unable to add task to task server'
|
||||
endif
|
||||
endif
|
||||
N = max(N_in,1)
|
||||
|
||||
|
||||
ASSERT (associated(b%det))
|
||||
ASSERT (associated(b%val))
|
||||
|
||||
integer, external :: zmq_set_running
|
||||
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||||
print *, irp_here, ': Failed in zmq_set_running'
|
||||
endif
|
||||
|
||||
integer :: nproc_target
|
||||
if (N_det < 3*nproc) then
|
||||
nproc_target = N_det/4
|
||||
else
|
||||
nproc_target = nproc
|
||||
endif
|
||||
double precision :: mem
|
||||
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
|
||||
call write_double(6,mem,'Estimated memory/thread (Gb)')
|
||||
if (qp_max_mem > 0) then
|
||||
nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem)))
|
||||
nproc_target = min(nproc_target,nproc)
|
||||
endif
|
||||
|
||||
f(:) = 1.d0
|
||||
if (.not.do_pt2) then
|
||||
double precision :: f(N_states), u_dot_u
|
||||
do k=1,min(N_det,N_states)
|
||||
f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
|
||||
enddo
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2_data) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call selection_collector(zmq_socket_pull, b, N, pt2_data)
|
||||
else
|
||||
call selection_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
|
||||
if (N_in > 0) then
|
||||
if (s2_eig) then
|
||||
call make_selection_buffer_s2(b)
|
||||
endif
|
||||
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||||
endif
|
||||
call delete_selection_buffer(b)
|
||||
|
||||
do k=1,N_states
|
||||
pt2_data % pt2(k) = pt2_data % pt2(k) * f(k)
|
||||
pt2_data % variance(k) = pt2_data % variance(k) * f(k)
|
||||
do l=1,N_states
|
||||
pt2_data % overlap(k,l) = pt2_data % overlap(k,l) * dsqrt(f(k)*f(l))
|
||||
pt2_data % overlap(l,k) = pt2_data % overlap(l,k) * dsqrt(f(k)*f(l))
|
||||
enddo
|
||||
|
||||
pt2_data % rpt2(k) = &
|
||||
pt2_data % pt2(k)/(1.d0 + pt2_data % overlap(k,k))
|
||||
enddo
|
||||
|
||||
pt2_overlap(:,:) = pt2_data % overlap(:,:)
|
||||
|
||||
print *, 'Overlap of perturbed states:'
|
||||
do l=1,N_states
|
||||
print *, pt2_overlap(l,:)
|
||||
enddo
|
||||
print *, '-------'
|
||||
SOFT_TOUCH pt2_overlap
|
||||
call update_pt2_and_variance_weights(pt2_data, N_states)
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine selection_slave_inproc(i)
|
||||
implicit none
|
||||
integer, intent(in) :: i
|
||||
|
||||
call run_selection_slave(1,i,pt2_e0_denominator)
|
||||
end
|
||||
|
||||
subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer, intent(in) :: N
|
||||
type(pt2_type), intent(inout) :: pt2_data
|
||||
type(pt2_type) :: pt2_data_tmp
|
||||
|
||||
double precision :: pt2_mwen(N_states)
|
||||
double precision :: variance_mwen(N_states)
|
||||
double precision :: norm2_mwen(N_states)
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
|
||||
integer :: msg_size, rc, more
|
||||
integer :: acc, i, j, robin, ntask
|
||||
double precision, pointer :: val(:)
|
||||
integer(bit_kind), pointer :: det(:,:,:)
|
||||
integer, allocatable :: task_id(:)
|
||||
type(selection_buffer) :: b2
|
||||
|
||||
|
||||
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
call create_selection_buffer(N, N*2, b2)
|
||||
integer :: k
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_int
|
||||
rss = memory_of_int(N_det_generators)
|
||||
call check_mem(rss,irp_here)
|
||||
allocate(task_id(N_det_generators))
|
||||
more = 1
|
||||
pt2_data % pt2(:) = 0d0
|
||||
pt2_data % variance(:) = 0.d0
|
||||
pt2_data % overlap(:,:) = 0.d0
|
||||
call pt2_alloc(pt2_data_tmp,N_states)
|
||||
do while (more == 1)
|
||||
call pull_selection_results(zmq_socket_pull, pt2_data_tmp, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
||||
|
||||
call pt2_add(pt2_data, 1.d0, pt2_data_tmp)
|
||||
do i=1, b2%cur
|
||||
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||||
if (b2%val(i) > b%mini) exit
|
||||
end do
|
||||
|
||||
do i=1, ntask
|
||||
if(task_id(i) == 0) then
|
||||
print *, "Error in collector"
|
||||
endif
|
||||
integer, external :: zmq_delete_task
|
||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then
|
||||
stop 'Unable to delete task'
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
call pt2_dealloc(pt2_data_tmp)
|
||||
|
||||
|
||||
call delete_selection_buffer(b2)
|
||||
call sort_selection_buffer(b)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
end subroutine
|
||||
|
@ -1,3 +1,4 @@
|
||||
generators_full_tc
|
||||
json
|
||||
tc_bi_ortho
|
||||
davidson_undressed
|
||||
|
@ -1,7 +1,7 @@
|
||||
|
||||
! ---
|
||||
|
||||
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||
subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm )
|
||||
|
||||
BEGIN_DOC
|
||||
! Replace the coefficients of the CI states by the coefficients of the
|
||||
@ -11,49 +11,19 @@ subroutine diagonalize_CI_tc_bi_ortho(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||
use selection_types
|
||||
implicit none
|
||||
integer, intent(inout) :: ndet ! number of determinants from before
|
||||
double precision, intent(inout) :: E_tc, norm ! E and norm from previous wave function
|
||||
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
||||
logical, intent(in) :: print_pt2
|
||||
integer :: i, j
|
||||
double precision :: pt2_tmp, pt1_norm, rpt2_tmp, abs_pt2
|
||||
double precision, intent(inout) :: E_tc(N_states), norm(N_states) ! E and norm from previous wave function
|
||||
integer :: i, j,k
|
||||
|
||||
PROVIDE mo_l_coef mo_r_coef
|
||||
|
||||
pt2_tmp = pt2_data % pt2(1)
|
||||
abs_pt2 = pt2_data % variance(1)
|
||||
pt1_norm = pt2_data % overlap(1,1)
|
||||
rpt2_tmp = pt2_tmp/(1.d0 + pt1_norm)
|
||||
|
||||
print*,'*****'
|
||||
print*,'New wave function information'
|
||||
print*,'N_det tc = ',N_det
|
||||
print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
|
||||
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
||||
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
||||
print*,'*****'
|
||||
|
||||
if(print_pt2) then
|
||||
print*,'*****'
|
||||
print*,'previous wave function info'
|
||||
print*,'norm(before) = ',norm
|
||||
print*,'E(before) = ',E_tc
|
||||
print*,'PT1 norm = ',dsqrt(pt1_norm)
|
||||
print*,'PT2 = ',pt2_tmp
|
||||
print*,'rPT2 = ',rpt2_tmp
|
||||
print*,'|PT2| = ',abs_pt2
|
||||
print*,'Positive PT2 = ',(pt2_tmp + abs_pt2)*0.5d0
|
||||
print*,'Negative PT2 = ',(pt2_tmp - abs_pt2)*0.5d0
|
||||
print*,'E(before) + PT2 = ',E_tc + pt2_tmp/norm
|
||||
print*,'E(before) +rPT2 = ',E_tc + rpt2_tmp/norm
|
||||
write(*,'(A28,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,E+RPT2,|PT2|=',ndet,E_tc ,E_tc + pt2_tmp/norm,E_tc + rpt2_tmp/norm,abs_pt2
|
||||
print*,'*****'
|
||||
endif
|
||||
do k = 1, N_states
|
||||
E_tc(k) = eigval_right_tc_bi_orth(k)
|
||||
norm(k) = norm_ground_left_right_bi_orth(k)
|
||||
enddo
|
||||
|
||||
psi_energy(1:N_states) = eigval_right_tc_bi_orth(1:N_states) - nuclear_repulsion
|
||||
psi_s2(1:N_states) = s2_eigvec_tc_bi_orth(1:N_states)
|
||||
|
||||
E_tc = eigval_right_tc_bi_orth(1)
|
||||
norm = norm_ground_left_right_bi_orth
|
||||
ndet = N_det
|
||||
do j = 1, N_states
|
||||
do i = 1, N_det
|
||||
@ -71,53 +41,3 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine print_CI_dressed(ndet, E_tc, norm, pt2_data, print_pt2)
|
||||
|
||||
BEGIN_DOC
|
||||
! Replace the coefficients of the CI states by the coefficients of the
|
||||
! eigenstates of the CI matrix
|
||||
END_DOC
|
||||
|
||||
use selection_types
|
||||
implicit none
|
||||
integer, intent(inout) :: ndet ! number of determinants from before
|
||||
double precision, intent(inout) :: E_tc,norm ! E and norm from previous wave function
|
||||
type(pt2_type) , intent(in) :: pt2_data ! PT2 from previous wave function
|
||||
logical, intent(in) :: print_pt2
|
||||
integer :: i, j
|
||||
|
||||
print*,'*****'
|
||||
print*,'New wave function information'
|
||||
print*,'N_det tc = ',N_det
|
||||
print*,'norm_ground_left_right_bi_orth = ',norm_ground_left_right_bi_orth
|
||||
print*,'eigval_right_tc = ',eigval_right_tc_bi_orth(1)
|
||||
print*,'Ndet, E_tc = ',N_det,eigval_right_tc_bi_orth(1)
|
||||
print*,'*****'
|
||||
|
||||
if(print_pt2) then
|
||||
print*,'*****'
|
||||
print*,'previous wave function info'
|
||||
print*,'norm(before) = ',norm
|
||||
print*,'E(before) = ',E_tc
|
||||
print*,'PT1 norm = ',dsqrt(pt2_data % overlap(1,1))
|
||||
print*,'E(before) + PT2 = ',E_tc + (pt2_data % pt2(1))/norm
|
||||
print*,'PT2 = ',pt2_data % pt2(1)
|
||||
print*,'Ndet, E_tc, E+PT2 = ',ndet,E_tc,E_tc + (pt2_data % pt2(1))/norm,dsqrt(pt2_data % overlap(1,1))
|
||||
print*,'*****'
|
||||
endif
|
||||
|
||||
E_tc = eigval_right_tc_bi_orth(1)
|
||||
norm = norm_ground_left_right_bi_orth
|
||||
ndet = N_det
|
||||
|
||||
do j = 1, N_states
|
||||
do i = 1, N_det
|
||||
psi_coef(i,j) = reigvec_tc_bi_orth(i,j)
|
||||
enddo
|
||||
enddo
|
||||
SOFT_TOUCH eigval_left_tc_bi_orth eigval_right_tc_bi_orth leigvec_tc_bi_orth norm_ground_left_right_bi_orth psi_coef reigvec_tc_bi_orth
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -13,6 +13,8 @@ program tc_pt2_prog
|
||||
|
||||
pruning = -1.d0
|
||||
touch pruning
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
|
||||
! pt2_relative_error = 0.01d0
|
||||
! touch pt2_relative_error
|
||||
|
85
plugins/local/fci_tc_bi/script_tc_bh_h2o_gd_exc.sh
Executable file
85
plugins/local/fci_tc_bi/script_tc_bh_h2o_gd_exc.sh
Executable file
@ -0,0 +1,85 @@
|
||||
#!/bin/bash
|
||||
|
||||
source ~/qp2/quantum_package.rc
|
||||
|
||||
## Define the system/basis/charge/mult and genric keywords
|
||||
system=H2O
|
||||
xyz=${system}.xyz
|
||||
basis=6-31g
|
||||
mult=1
|
||||
charge=0
|
||||
j2e_type="Boys_Handy"
|
||||
thresh_tcscf=1e-10
|
||||
io_tc_integ="Write"
|
||||
nstates=4
|
||||
|
||||
|
||||
|
||||
##################### Function to create the EZFIO
|
||||
function create_ezfio (){
|
||||
qp create_ezfio -b $basis -m $mult -c $charge $xyz -o $ezfio
|
||||
qp run scf | tee ${EZFIO_FILE}.scf.out
|
||||
}
|
||||
|
||||
##################### Function to set parameters for BH9 jastrow
|
||||
function BH_9 (){
|
||||
j2e_type="Boys_Handy" # type of correlation factor: Boys Handy type
|
||||
env_type="None" # Boys Handy J does not use our envelopes
|
||||
j1e_type="None" # Boys Handy J does not use our J1body
|
||||
tc_integ_type="numeric" # Boys Handy requires numerical integrals
|
||||
jBH_size=9 # Number of parameters for the BH
|
||||
|
||||
######## All parameters for the H2O and Boys Handy Jastrow
|
||||
jBH_c=[[0.50000,-0.57070,0.49861,-0.78663,0.01990,0.13386,-0.60446,-1.67160,1.36590],[0.0,0.0,0.0,0.0,0.12063,-0.18527,0.12324,-0.11187,-0.06558],[0.0,0.0,0.0,0.0,0.12063,-0.18527,0.12324,-0.11187,-0.06558]]
|
||||
jBH_m=[[0,0,0,0,2,3,4,2,2],[0,0,0,0,2,3,4,2,2],[0,0,0,0,2,3,4,2,2]]
|
||||
jBH_n=[[0,0,0,0,0,0,0,2,0],[0,0,0,0,0,0,0,2,0],[0,0,0,0,0,0,0,2,0]]
|
||||
jBH_o=[[1,2,3,4,0,0,0,0,2],[1,2,3,4,0,0,0,0,2],[1,2,3,4,0,0,0,0,2]]
|
||||
jBH_ee=[1.0,1.0,1.0]
|
||||
jBH_en=[1.0,1.0,1.0]
|
||||
|
||||
set_BH_J_keywords
|
||||
}
|
||||
|
||||
|
||||
function set_BH_J_keywords (){
|
||||
qp set jastrow j2e_type $j2e_type # set the jastrow two-e type
|
||||
qp set jastrow env_type $env_type
|
||||
qp set jastrow j1e_type $j1e_type
|
||||
qp set jastrow jBH_size $jBH_size # set the number of parameters in Boys-Handy jastrow
|
||||
qp set jastrow jBH_c "$jBH_c" # set the parameters which are lists for Boys-Handy
|
||||
qp set jastrow jBH_m "$jBH_m" #
|
||||
qp set jastrow jBH_n "$jBH_n" #
|
||||
qp set jastrow jBH_o "$jBH_o" #
|
||||
qp set jastrow jBH_ee $jBH_ee #
|
||||
qp set jastrow jBH_en $jBH_en #
|
||||
qp set tc_keywords tc_integ_type $tc_integ_type # set the analytical or numerical integrals
|
||||
qp set tc_keywords thresh_tcscf $thresh_tcscf
|
||||
qp set tc_keywords io_tc_integ $io_tc_integ # set the io
|
||||
rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
|
||||
}
|
||||
|
||||
function run_ground_state (){
|
||||
qp set tc_keywords minimize_lr_angles True
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp set_frozen_core
|
||||
qp set determinants n_det_max 1e6
|
||||
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi.out
|
||||
}
|
||||
|
||||
function run_excited_state (){
|
||||
qp set determinants n_states $nstates
|
||||
qp run cis | tee ${EZFIO_FILE}.cis.out
|
||||
rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
|
||||
qp run tc_bi_ortho | tee ${EZFIO_FILE}.tc_cis_nst_${nstates}.out
|
||||
qp set determinants read_wf True
|
||||
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_nst_${nstates}.out
|
||||
|
||||
}
|
||||
|
||||
|
||||
## BH9 calculations
|
||||
ezfio=${system}_${charge}_${basis}_${j2e_type}
|
||||
create_ezfio
|
||||
BH_9
|
||||
run_ground_state
|
||||
run_excited_state
|
84
plugins/local/fci_tc_bi/script_tc_jmu_h2o_gd_exc.sh
Executable file
84
plugins/local/fci_tc_bi/script_tc_jmu_h2o_gd_exc.sh
Executable file
@ -0,0 +1,84 @@
|
||||
#!/bin/bash
|
||||
source ~/qp2/quantum_package.rc
|
||||
|
||||
## Define the system/basis/charge/mult and genric keywords
|
||||
system=H2O
|
||||
xyz=${system}.xyz
|
||||
basis=6-31g
|
||||
mult=1
|
||||
charge=0
|
||||
j2e_type=Mu
|
||||
thresh_tcscf=1e-10
|
||||
io_tc_integ="Write"
|
||||
nstates=4
|
||||
nol_standard=False
|
||||
tc_integ_type=numeric # can be changed for semi-analytic
|
||||
|
||||
if (( $nol_standard == "False" ))
|
||||
then
|
||||
three_body_h_tc=True
|
||||
else
|
||||
three_body_h_tc=False
|
||||
fi
|
||||
|
||||
|
||||
##################### Function to create the EZFIO
|
||||
function create_ezfio (){
|
||||
qp create_ezfio -b $basis -m $mult -c $charge $xyz -o $ezfio
|
||||
qp run scf | tee ${EZFIO_FILE}.scf.out
|
||||
}
|
||||
|
||||
function set_env_j_keywords (){
|
||||
|
||||
qp set hamiltonian mu_erf 0.87
|
||||
qp set jastrow env_type Sum_Gauss
|
||||
qp set jastrow env_coef "${coef}"
|
||||
qp set tc_keywords tc_integ_type $tc_integ_type
|
||||
qp set jastrow j1e_type $j1e_type
|
||||
qp set jastrow j2e_type $j2e_type
|
||||
qp set jastrow env_expo "${alpha}"
|
||||
}
|
||||
|
||||
function run_ground_state (){
|
||||
qp set tc_keywords minimize_lr_angles True
|
||||
qp run tc_scf | tee ${EZFIO_FILE}.tc_scf.out
|
||||
qp set_frozen_core
|
||||
qp set determinants n_det_max 1e6
|
||||
qp set perturbation pt2_max 0.001
|
||||
qp set tc_keywords nol_standard $nol_standard
|
||||
qp set tc_keywords three_body_h_tc $three_body_h_tc
|
||||
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi.out
|
||||
}
|
||||
|
||||
function run_excited_state (){
|
||||
qp set determinants n_states $nstates
|
||||
qp run cis | tee ${EZFIO_FILE}.cis.out
|
||||
rm ${EZFIO_FILE}/tc_bi_ortho/psi_*
|
||||
qp run tc_bi_ortho | tee ${EZFIO_FILE}.tc_cis_nst_${nstates}.out
|
||||
qp set determinants read_wf True
|
||||
qp run fci_tc_bi_ortho | tee ${EZFIO_FILE}.fci_tc_bi_nst_${nstates}.out
|
||||
|
||||
}
|
||||
|
||||
|
||||
# Define J(mu) with envelope and without j1e
|
||||
j2e_type=Mu
|
||||
j1e_type=None
|
||||
ezfio=${system}_${charge}_${basis}_${j2e_type}_${j1e_type}
|
||||
create_ezfio
|
||||
alpha=[2.0,1000.,1000.] # parameters for H2O
|
||||
coef=[1.,1.,1.] # parameters for H2O
|
||||
set_env_j_keywords
|
||||
run_ground_state
|
||||
run_excited_state
|
||||
|
||||
# Define J(mu) with envelope and with a charge Harmonizer for J1e
|
||||
j2e_type=Mu
|
||||
j1e_type=Charge_Harmonizer
|
||||
ezfio=${system}_${charge}_${basis}_${j2e_type}_${j1e_type}
|
||||
create_ezfio
|
||||
alpha=[2.5,1000.,1000.] # parameters for H2O
|
||||
coef=[1.,1.,1.] # parameters for H2O
|
||||
set_env_j_keywords
|
||||
run_ground_state
|
||||
run_excited_state
|
@ -40,7 +40,7 @@ END_PROVIDER
|
||||
enddo
|
||||
do k=1,N_states
|
||||
do i=1,N_det_selectors
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted_tc_gen(i,k)
|
||||
psi_selectors_coef(i,k) = psi_coef_sorted_gen(i,k)
|
||||
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
|
||||
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
|
||||
enddo
|
||||
|
@ -1,13 +1,13 @@
|
||||
|
||||
[j2e_type]
|
||||
type: character*(32)
|
||||
doc: type of the 2e-Jastrow: [ None | Mu | Mur | Qmckl ]
|
||||
doc: type of the 2e-Jastrow: [ None | Mu | Mu_Nu | Mur | Boys | Boys_Handy | Qmckl ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: Mu
|
||||
|
||||
[j1e_type]
|
||||
type: character*(32)
|
||||
doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer ]
|
||||
doc: type of the 1e-Jastrow: [ None | Gauss | Charge_Harmonizer | Charge_Harmonizer_AO ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
@ -99,7 +99,7 @@ size: (ao_basis.ao_num)
|
||||
type: double precision
|
||||
doc: coefficients of the 1-electron Jastrow in AOsxAOs
|
||||
interface: ezfio
|
||||
size: (ao_basis.ao_num*ao_basis.ao_num)
|
||||
size: (ao_basis.ao_num,ao_basis.ao_num)
|
||||
|
||||
[j1e_coef_ao3]
|
||||
type: double precision
|
||||
@ -144,3 +144,52 @@ interface: ezfio,provider,ocaml
|
||||
default: 1.0
|
||||
ezfio_name: a_boys
|
||||
|
||||
[nu_erf]
|
||||
type: double precision
|
||||
doc: e-e correlation in the core
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.0
|
||||
ezfio_name: nu_erf
|
||||
|
||||
[jBH_size]
|
||||
type: integer
|
||||
doc: number of terms per atom in Boys-Handy-Jastrow
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1
|
||||
|
||||
[jBH_c]
|
||||
type: double precision
|
||||
doc: coefficients of terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (jastrow.jBH_size,nuclei.nucl_num)
|
||||
|
||||
[jBH_m]
|
||||
type: integer
|
||||
doc: powers of terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (jastrow.jBH_size,nuclei.nucl_num)
|
||||
|
||||
[jBH_n]
|
||||
type: integer
|
||||
doc: powers of terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (jastrow.jBH_size,nuclei.nucl_num)
|
||||
|
||||
[jBH_o]
|
||||
type: integer
|
||||
doc: powers of terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (jastrow.jBH_size,nuclei.nucl_num)
|
||||
|
||||
[jBH_ee]
|
||||
type: double precision
|
||||
doc: parameters of e-e terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (nuclei.nucl_num)
|
||||
|
||||
[jBH_en]
|
||||
type: double precision
|
||||
doc: parameters of e-n terms in Boys-Handy-Jastrow
|
||||
interface: ezfio
|
||||
size: (nuclei.nucl_num)
|
||||
|
||||
|
@ -20,6 +20,12 @@ The main keywords are:
|
||||
<img src="https://latex.codecogs.com/png.image?%5Cinline%20%5Clarge%20%5Cdpi%7B200%7D%5Cbg%7Bwhite%7D%20u(%5Cmathbf%7Br%7D_1,%5Cmathbf%7Br%7D_2)=u(r_%7B12%7D)=%5Cfrac%7Br_%7B12%7D%7D%7B2%7D%5Cleft%5B1-%5Ctext%7Berf%7D(%5Cmu%20r_%7B12%7D)%5Cright%5D-%5Cfrac%7B%5Cexp%5B-(%5Cmu%20r_%7B12%7D)%5E2%5D%7D%7B2%5Csqrt%7B%5Cpi%7D%5Cmu%7D">
|
||||
</p>
|
||||
|
||||
3. **Mu_Nu:** A valence and a core correlation terms are used
|
||||
<p align="center">
|
||||
<img src="https://latex.codecogs.com/png.image?\inline&space;\large&space;\dpi{110}\bg{white}&space;u(\mathbf{r}_1,\mathbf{r}_2)=u(\mu;r_{12})\,v(\mathbf{r}_1)\,v(\mathbf{r}_2)+u(\nu;r_{12})[1-v(\mathbf{r}_1)\,v(\mathbf{r}_2)]">
|
||||
</p>
|
||||
with envelop \(v\).
|
||||
|
||||
|
||||
## env_type Options
|
||||
|
||||
|
252
plugins/local/jastrow/bh_param.irp.f
Normal file
252
plugins/local/jastrow/bh_param.irp.f
Normal file
@ -0,0 +1,252 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, jBH_ee, (nucl_num)]
|
||||
&BEGIN_PROVIDER [double precision, jBH_en, (nucl_num)]
|
||||
&BEGIN_PROVIDER [double precision, jBH_c , (jBH_size, nucl_num)]
|
||||
&BEGIN_PROVIDER [integer , jBH_m , (jBH_size, nucl_num)]
|
||||
&BEGIN_PROVIDER [integer , jBH_n , (jBH_size, nucl_num)]
|
||||
&BEGIN_PROVIDER [integer , jBH_o , (jBH_size, nucl_num)]
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! parameters of Boys-Handy-Jastrow
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
logical :: exists
|
||||
integer :: i_nucl, p
|
||||
integer :: ierr
|
||||
|
||||
PROVIDE ezfio_filename
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_ee(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy e-e param with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_ee ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_ee(jBH_ee)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_ee, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_ee with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_ee = 1.d0
|
||||
call ezfio_set_jastrow_jBH_ee(jBH_ee)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_en(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy e-n param with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_en ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_en(jBH_en)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_en, (nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_en with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_en = 1.d0
|
||||
call ezfio_set_jastrow_jBH_en(jBH_en)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_c(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy coeff with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_c ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_c(jBH_c)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_c, (jBH_size*nucl_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_c with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_c = 0.d0
|
||||
call ezfio_set_jastrow_jBH_c(jBH_c)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_m(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy m powers with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_m ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_m(jBH_m)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_m, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_m with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_m = 0
|
||||
call ezfio_set_jastrow_jBH_m(jBH_m)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_n(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy n powers with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_n ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_n(jBH_n)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_n, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_n with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_n = 0
|
||||
call ezfio_set_jastrow_jBH_n(jBH_n)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_jBH_o(exists)
|
||||
endif
|
||||
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read Boys-Handy o powers with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: jBH_o ] <<<<< ..'
|
||||
call ezfio_get_jastrow_jBH_o(jBH_o)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(jBH_o, (jBH_size*nucl_num), MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
|
||||
if(ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read jBH_o with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
jBH_o = 0
|
||||
call ezfio_set_jastrow_jBH_o(jBH_o)
|
||||
endif
|
||||
|
||||
! ---
|
||||
|
||||
print *, ' parameters for Boys-Handy Jastrow'
|
||||
print *, ' nb of terms per nucleus = ', jBH_size
|
||||
|
||||
do i_nucl = 1, nucl_num
|
||||
print *, ' nucl = ', nucl_label(i_nucl)
|
||||
print *, ' ee-term = ', jBH_ee(i_nucl)
|
||||
print *, ' en-term = ', jBH_en(i_nucl)
|
||||
print *, ' m n o c'
|
||||
do p = 1, jBH_size
|
||||
write(*,'(3(I4,2x), E15.7)') jBH_m(p,i_nucl), jBH_n(p,i_nucl), jBH_o(p,i_nucl), jBH_c(p,i_nucl)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
@ -3,7 +3,7 @@ To localize the MOs:
|
||||
```
|
||||
qp run localization
|
||||
```
|
||||
By default, the different otbital classes are automatically set by splitting
|
||||
By default, the different orbital classes are automatically set by splitting
|
||||
the orbitales in the following classes:
|
||||
- Core -> Core
|
||||
- Active, doubly occupied -> Inactive
|
||||
|
@ -3,3 +3,4 @@ hamiltonian
|
||||
jastrow
|
||||
ao_tc_eff_map
|
||||
bi_ortho_mos
|
||||
trexio
|
||||
|
@ -31,24 +31,63 @@ subroutine print_aos()
|
||||
integer :: i, ipoint
|
||||
double precision :: r(3)
|
||||
double precision :: ao_val, ao_der(3), ao_lap
|
||||
double precision :: mo_val, mo_der(3), mo_lap
|
||||
|
||||
PROVIDE final_grid_points aos_in_r_array aos_grad_in_r_array aos_lapl_in_r_array
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(:) = final_grid_points(:,ipoint)
|
||||
print*, r
|
||||
write(1000, '(3(f15.7, 3X))') r
|
||||
enddo
|
||||
|
||||
double precision :: accu_vgl(5)
|
||||
double precision :: accu_vgl_nrm(5)
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
r(:) = final_grid_points(:,ipoint)
|
||||
do i = 1, ao_num
|
||||
ao_val = aos_in_r_array (i,ipoint)
|
||||
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
|
||||
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
|
||||
write(*, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
|
||||
write(111, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
ao_val = aos_in_r_array_qmckl (i,ipoint)
|
||||
ao_der(:) = aos_grad_in_r_array_qmckl(i,ipoint,:)
|
||||
ao_lap = aos_lapl_in_r_array_qmckl(i,ipoint)
|
||||
write(222, '(5(f15.7, 3X))') ao_val, ao_der, ao_lap
|
||||
enddo
|
||||
enddo
|
||||
|
||||
accu_vgl = 0.d0
|
||||
accu_vgl_nrm = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
do i = 1, ao_num
|
||||
ao_val = aos_in_r_array (i,ipoint)
|
||||
ao_der(:) = aos_grad_in_r_array(i,ipoint,:)
|
||||
ao_lap = aos_lapl_in_r_array(1,i,ipoint) + aos_lapl_in_r_array(2,i,ipoint) + aos_lapl_in_r_array(3,i,ipoint)
|
||||
accu_vgl_nrm(1) += dabs(ao_val)
|
||||
accu_vgl_nrm(2) += dabs(ao_der(1))
|
||||
accu_vgl_nrm(3) += dabs(ao_der(2))
|
||||
accu_vgl_nrm(4) += dabs(ao_der(3))
|
||||
accu_vgl_nrm(5) += dabs(ao_lap)
|
||||
|
||||
ao_val -= aos_in_r_array_qmckl (i,ipoint)
|
||||
ao_der(:) -= aos_grad_in_r_array_qmckl(i,ipoint,:)
|
||||
ao_lap -= aos_lapl_in_r_array_qmckl(i,ipoint)
|
||||
accu_vgl(1) += dabs(ao_val)
|
||||
accu_vgl(2) += dabs(ao_der(1))
|
||||
accu_vgl(3) += dabs(ao_der(2))
|
||||
accu_vgl(4) += dabs(ao_der(3))
|
||||
accu_vgl(5) += dabs(ao_lap)
|
||||
enddo
|
||||
|
||||
enddo
|
||||
accu_vgl(:) *= 1.d0 / accu_vgl_nrm(:)
|
||||
print *, accu_vgl
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
|
@ -78,7 +78,7 @@ END_PROVIDER
|
||||
double precision :: cx, cy, cz
|
||||
double precision :: time0, time1
|
||||
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
||||
double precision, allocatable :: coef_fit(:), coef_fit2(:), coef_fit3(:,:)
|
||||
double precision, allocatable :: coef_fit2(:,:)
|
||||
|
||||
PROVIDE j1e_type
|
||||
|
||||
@ -163,75 +163,6 @@ END_PROVIDER
|
||||
|
||||
deallocate(Pa, Pb, Pt)
|
||||
|
||||
! elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
|
||||
!
|
||||
! ! \grad_1 \sum_{\eta} C_{\eta} \chi_{\eta}
|
||||
! ! where
|
||||
! ! \chi_{\eta} are the AOs
|
||||
! ! C_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
|
||||
! !
|
||||
! ! The - sign is in the parameters C_{\eta}
|
||||
!
|
||||
! PROVIDE aos_grad_in_r_array
|
||||
!
|
||||
! allocate(coef_fit(ao_num))
|
||||
!
|
||||
! if(mpi_master) then
|
||||
! call ezfio_has_jastrow_j1e_coef_ao(exists)
|
||||
! endif
|
||||
! IRP_IF MPI_DEBUG
|
||||
! print *, irp_here, mpi_rank
|
||||
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
! IRP_ENDIF
|
||||
! IRP_IF MPI
|
||||
! include 'mpif.h'
|
||||
! call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read j1e_coef_ao with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
! if(exists) then
|
||||
! if(mpi_master) then
|
||||
! write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao ] <<<<< ..'
|
||||
! call ezfio_get_jastrow_j1e_coef_ao(coef_fit)
|
||||
! IRP_IF MPI
|
||||
! call MPI_BCAST(coef_fit, ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read j1e_coef_ao with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
! endif
|
||||
! else
|
||||
!
|
||||
! call get_j1e_coef_fit_ao(ao_num, coef_fit)
|
||||
! call ezfio_set_jastrow_j1e_coef_ao(coef_fit)
|
||||
!
|
||||
! endif
|
||||
!
|
||||
! !$OMP PARALLEL &
|
||||
! !$OMP DEFAULT (NONE) &
|
||||
! !$OMP PRIVATE (i, ipoint, c) &
|
||||
! !$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
! !$OMP aos_grad_in_r_array, coef_fit, &
|
||||
! !$OMP j1e_gradx, j1e_grady, j1e_gradz)
|
||||
! !$OMP DO SCHEDULE (static)
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
!
|
||||
! j1e_gradx(ipoint) = 0.d0
|
||||
! j1e_grady(ipoint) = 0.d0
|
||||
! j1e_gradz(ipoint) = 0.d0
|
||||
! do i = 1, ao_num
|
||||
! c = coef_fit(i)
|
||||
! j1e_gradx(ipoint) = j1e_gradx(ipoint) + c * aos_grad_in_r_array(i,ipoint,1)
|
||||
! j1e_grady(ipoint) = j1e_grady(ipoint) + c * aos_grad_in_r_array(i,ipoint,2)
|
||||
! j1e_gradz(ipoint) = j1e_gradz(ipoint) + c * aos_grad_in_r_array(i,ipoint,3)
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END DO
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! deallocate(coef_fit)
|
||||
|
||||
elseif(j1e_type .eq. "Charge_Harmonizer_AO") then
|
||||
|
||||
! \grad_1 \sum_{\eta,\beta} C_{\eta,\beta} \chi_{\eta} \chi_{\beta}
|
||||
@ -243,7 +174,7 @@ END_PROVIDER
|
||||
|
||||
PROVIDE aos_grad_in_r_array
|
||||
|
||||
allocate(coef_fit2(ao_num*ao_num))
|
||||
allocate(coef_fit2(ao_num,ao_num))
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_j1e_coef_ao2(exists)
|
||||
@ -254,7 +185,7 @@ END_PROVIDER
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
call MPI_BCAST(coef_fit2, (ao_num*ao_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read j1e_coef_ao2 with MPI'
|
||||
endif
|
||||
@ -264,22 +195,20 @@ END_PROVIDER
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
|
||||
call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
call MPI_BCAST(coef_fit2, (ao_num*ao_num), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read j1e_coef_ao2 with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
|
||||
call get_j1e_coef_fit_ao2(ao_num, coef_fit2)
|
||||
call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
|
||||
|
||||
endif
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ij, ipoint, c) &
|
||||
!$OMP PRIVATE (i, j, ipoint, c) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP aos_grad_in_r_array, coef_fit2, &
|
||||
!$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
|
||||
@ -292,9 +221,7 @@ END_PROVIDER
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
c = coef_fit2(ij)
|
||||
c = coef_fit2(j,i)
|
||||
|
||||
j1e_gradx(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,1) + aos_grad_in_r_array(i,ipoint,1) * aos_in_r_array(j,ipoint))
|
||||
j1e_grady(ipoint) += c * (aos_in_r_array(i,ipoint) * aos_grad_in_r_array(j,ipoint,2) + aos_grad_in_r_array(i,ipoint,2) * aos_in_r_array(j,ipoint))
|
||||
@ -307,78 +234,6 @@ END_PROVIDER
|
||||
|
||||
deallocate(coef_fit2)
|
||||
|
||||
! elseif(j1e_type .eq. "Charge_Harmonizer_AO3") then
|
||||
!
|
||||
! ! \sum_{\eta} \vec{C}_{\eta} \chi_{\eta}
|
||||
! ! where
|
||||
! ! \chi_{\eta} are the AOs
|
||||
! ! \vec{C}_{\eta} are fitted to mimic (j1e_type .eq. "Charge_Harmonizer")
|
||||
! !
|
||||
! ! The - sign is in the parameters \vec{C}_{\eta}
|
||||
!
|
||||
! PROVIDE aos_grad_in_r_array
|
||||
!
|
||||
! allocate(coef_fit3(ao_num,3))
|
||||
!
|
||||
! if(mpi_master) then
|
||||
! call ezfio_has_jastrow_j1e_coef_ao3(exists)
|
||||
! endif
|
||||
! IRP_IF MPI_DEBUG
|
||||
! print *, irp_here, mpi_rank
|
||||
! call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
! IRP_ENDIF
|
||||
! IRP_IF MPI
|
||||
! !include 'mpif.h'
|
||||
! call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read j1e_coef_ao3 with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
! if(exists) then
|
||||
! if(mpi_master) then
|
||||
! write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao3 ] <<<<< ..'
|
||||
! call ezfio_get_jastrow_j1e_coef_ao3(coef_fit3)
|
||||
! IRP_IF MPI
|
||||
! call MPI_BCAST(coef_fit3, (ao_num*3), MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
! if (ierr /= MPI_SUCCESS) then
|
||||
! stop 'Unable to read j1e_coef_ao3 with MPI'
|
||||
! endif
|
||||
! IRP_ENDIF
|
||||
! endif
|
||||
! else
|
||||
!
|
||||
! call get_j1e_coef_fit_ao3(ao_num, coef_fit3)
|
||||
! call ezfio_set_jastrow_j1e_coef_ao3(coef_fit3)
|
||||
!
|
||||
! endif
|
||||
!
|
||||
! !$OMP PARALLEL &
|
||||
! !$OMP DEFAULT (NONE) &
|
||||
! !$OMP PRIVATE (i, ipoint, cx, cy, cz) &
|
||||
! !$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
! !$OMP aos_grad_in_r_array, coef_fit3, &
|
||||
! !$OMP aos_in_r_array, j1e_gradx, j1e_grady, j1e_gradz)
|
||||
! !$OMP DO SCHEDULE (static)
|
||||
! do ipoint = 1, n_points_final_grid
|
||||
!
|
||||
! j1e_gradx(ipoint) = 0.d0
|
||||
! j1e_grady(ipoint) = 0.d0
|
||||
! j1e_gradz(ipoint) = 0.d0
|
||||
! do i = 1, ao_num
|
||||
! cx = coef_fit3(i,1)
|
||||
! cy = coef_fit3(i,2)
|
||||
! cz = coef_fit3(i,3)
|
||||
!
|
||||
! j1e_gradx(ipoint) += cx * aos_in_r_array(i,ipoint)
|
||||
! j1e_grady(ipoint) += cy * aos_in_r_array(i,ipoint)
|
||||
! j1e_gradz(ipoint) += cz * aos_in_r_array(i,ipoint)
|
||||
! enddo
|
||||
! enddo
|
||||
! !$OMP END DO
|
||||
! !$OMP END PARALLEL
|
||||
!
|
||||
! deallocate(coef_fit3)
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in j1e_grad: Unknown j1e_type = ', j1e_type
|
||||
|
@ -120,15 +120,20 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
||||
|
||||
implicit none
|
||||
integer , intent(in) :: dim_fit
|
||||
double precision, intent(out) :: coef_fit(dim_fit)
|
||||
double precision, intent(out) :: coef_fit(dim_fit,dim_fit)
|
||||
|
||||
integer :: i, j, k, l, ipoint
|
||||
integer :: ij, kl
|
||||
integer :: ij, kl, mn
|
||||
integer :: info, n_svd, LWORK
|
||||
double precision :: g
|
||||
double precision :: t0, t1
|
||||
double precision, allocatable :: A(:,:), b(:), A_inv(:,:)
|
||||
double precision :: t0, t1, svd_t0, svd_t1
|
||||
double precision :: cutoff_svd, D1_inv
|
||||
double precision, allocatable :: diff(:)
|
||||
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
|
||||
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
||||
double precision, allocatable :: u1e_tmp(:)
|
||||
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
|
||||
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
|
||||
|
||||
|
||||
PROVIDE j1e_type
|
||||
@ -136,6 +141,9 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
||||
PROVIDE elec_alpha_num elec_beta_num elec_num
|
||||
PROVIDE mo_coef
|
||||
|
||||
|
||||
cutoff_svd = 1d-10
|
||||
|
||||
call wall_time(t0)
|
||||
print*, ' PROVIDING the representation of 1e-Jastrow in AOs x AOs ... '
|
||||
|
||||
@ -169,98 +177,133 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
||||
! --- --- ---
|
||||
! get A
|
||||
|
||||
allocate(A(ao_num*ao_num,ao_num*ao_num))
|
||||
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
|
||||
allocate(A(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
A(ij,kl) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
A(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
|
||||
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! print *, ' A'
|
||||
! do ij = 1, ao_num*ao_num
|
||||
! write(*, '(100000(f15.7))') (A(ij,kl), kl = 1, ao_num*ao_num)
|
||||
! enddo
|
||||
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
|
||||
, 0.d0, A(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
|
||||
A_tmp = A
|
||||
|
||||
! --- --- ---
|
||||
! get b
|
||||
|
||||
allocate(b(ao_num*ao_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ij, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, u1e_tmp, b)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
do ipoint = 1, n_points_final_grid
|
||||
u1e_tmp(ipoint) = u1e_tmp(ipoint)
|
||||
enddo
|
||||
|
||||
b(ij) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
b(ij) = b(ij) + final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) * u1e_tmp(ipoint)
|
||||
enddo
|
||||
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp1(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
|
||||
|
||||
deallocate(u1e_tmp)
|
||||
deallocate(tmp1, tmp2)
|
||||
|
||||
! --- --- ---
|
||||
! solve Ax = b
|
||||
|
||||
allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
call wall_time(svd_t0)
|
||||
|
||||
allocate(work(1))
|
||||
lwork = -1
|
||||
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A(1,1,1,1), ao_num*ao_num &
|
||||
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
|
||||
if(info /= 0) then
|
||||
print *, info, ': SVD failed'
|
||||
stop
|
||||
endif
|
||||
|
||||
LWORK = max(5*ao_num*ao_num, int(WORK(1)))
|
||||
deallocate(work)
|
||||
allocate(work(lwork))
|
||||
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A(1,1,1,1), ao_num*ao_num &
|
||||
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
|
||||
if(info /= 0) then
|
||||
print *, info, ':: SVD failed'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
deallocate(work)
|
||||
|
||||
call wall_time(svd_t1)
|
||||
print*, ' SVD time (min) ', (svd_t1-svd_t0)/60.d0
|
||||
|
||||
if(D(1) .lt. 1d-14) then
|
||||
print*, ' largest singular value is very small:', D(1)
|
||||
n_svd = 1
|
||||
else
|
||||
n_svd = 0
|
||||
D1_inv = 1.d0 / D(1)
|
||||
do ij = 1, ao_num*ao_num
|
||||
if(D(ij)*D1_inv > cutoff_svd) then
|
||||
D(ij) = 1.d0 / D(ij)
|
||||
n_svd = n_svd + 1
|
||||
else
|
||||
D(ij) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
print*, ' n_svd = ', n_svd
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ij, kl) &
|
||||
!$OMP SHARED (ao_num, n_svd, D, Vt)
|
||||
!$OMP DO
|
||||
do kl = 1, ao_num*ao_num
|
||||
do ij = 1, n_svd
|
||||
Vt(ij,kl) = Vt(ij,kl) * D(ij)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
deallocate(u1e_tmp)
|
||||
! A = A_inv
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_svd, 1.d0 &
|
||||
, U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num &
|
||||
, 0.d0, A(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
! --- --- ---
|
||||
! solve Ax = b
|
||||
deallocate(D, U, Vt)
|
||||
|
||||
allocate(A_inv(ao_num*ao_num,ao_num*ao_num))
|
||||
!call get_inverse(A, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num)
|
||||
call get_pseudo_inverse(A, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A_inv, ao_num*ao_num, 5d-8)
|
||||
|
||||
! ---
|
||||
|
||||
! coef_fit = A_inv x b
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_inv, ao_num*ao_num, b, 1, 0.d0, coef_fit, 1)
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A(1,1,1,1), ao_num*ao_num, b(1), 1, 0.d0, coef_fit(1,1), 1)
|
||||
|
||||
integer :: mn
|
||||
double precision :: tmp, acc, nrm
|
||||
! ---
|
||||
|
||||
acc = 0.d0
|
||||
nrm = 0.d0
|
||||
do ij = 1, ao_num*ao_num
|
||||
tmp = 0.d0
|
||||
do kl = 1, ao_num*ao_num
|
||||
tmp += A(ij,kl) * coef_fit(kl)
|
||||
enddo
|
||||
tmp = tmp - b(ij)
|
||||
if(dabs(tmp) .gt. 1d-7) then
|
||||
print*, ' problem found in fitting 1e-Jastrow'
|
||||
print*, ij, tmp
|
||||
endif
|
||||
allocate(diff(ao_num*ao_num))
|
||||
|
||||
acc += dabs(tmp)
|
||||
nrm += dabs(b(ij))
|
||||
enddo
|
||||
print *, ' Relative Error (%) =', 100.d0*acc/nrm
|
||||
call dgemv("N", ao_num*ao_num, ao_num*ao_num, 1.d0, A_tmp(1,1,1,1), ao_num*ao_num, coef_fit(1,1), 1, 0.d0, diff(1), 1)
|
||||
print*, ' accu total on Ax = b (%) = ', 100.d0*sum(dabs(diff-b))/sum(dabs(b))
|
||||
|
||||
deallocate(diff)
|
||||
deallocate(A_tmp)
|
||||
|
||||
deallocate(A, A_inv, b)
|
||||
! ---
|
||||
|
||||
deallocate(A, b)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' END after (min) ', (t1-t0)/60.d0
|
||||
|
@ -12,12 +12,17 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, jpoint
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2, tmp3
|
||||
integer :: ipoint, i, j, jpoint
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2, tmp3
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
double precision, allocatable :: tmp_u12(:,:)
|
||||
|
||||
PROVIDE j2e_type
|
||||
PROVIDE Env_type
|
||||
@ -25,59 +30,152 @@ BEGIN_PROVIDER [double precision, int2_u2e_ao, (ao_num, ao_num, n_points_final_g
|
||||
call wall_time(time0)
|
||||
print*, ' providing int2_u2e_ao ...'
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
|
||||
!$OMP tmp0, tmp1, tmp2, tmp3) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = x * env_val(ipoint)
|
||||
dy = y * env_val(ipoint)
|
||||
dz = z * env_val(ipoint)
|
||||
|
||||
tmp0 = 0.5d0 * env_val(ipoint) * r2
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
tmp3 = tmp_ct * env_val(ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
else
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 1.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
|
||||
allocate(tmp_u12(n_points_extra_final_grid,n_blocks))
|
||||
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_blocks))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
||||
enddo
|
||||
|
||||
deallocate(tmp_u12)
|
||||
|
||||
if(n_rest .gt. 0) then
|
||||
|
||||
allocate(tmp_u12(n_points_extra_final_grid,n_rest))
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_u12(1,i_rest))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_u12(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_u2e_ao(1,1,ii), ao_num*ao_num)
|
||||
|
||||
deallocate(tmp_u12)
|
||||
endif
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, &
|
||||
!$OMP tmp0, tmp1, tmp2, tmp3) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_u2e_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = x * env_val(ipoint)
|
||||
dy = y * env_val(ipoint)
|
||||
dz = z * env_val(ipoint)
|
||||
|
||||
tmp0 = 0.5d0 * env_val(ipoint) * r2
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
tmp3 = tmp_ct * env_val(ipoint)
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) - dx * Ir2_Mu_long_Du_x(i,j,ipoint) - dy * Ir2_Mu_long_Du_y(i,j,ipoint) - dz * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_u2e_ao(i,j,ipoint) = tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) + tmp2 - tmp3 * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_u2e_ao: Unknown tc_integ_type'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
endif ! tc_integ_type
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_u2e_ao (min) =', (time1-time0)/60.d0
|
||||
@ -98,14 +196,20 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer :: ipoint, i, j, m, jpoint
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2
|
||||
double precision :: tmp0_x, tmp0_y, tmp0_z
|
||||
double precision :: tmp1_x, tmp1_y, tmp1_z
|
||||
integer :: ipoint, i, j, m, jpoint
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision :: time0, time1
|
||||
double precision :: x, y, z, r2
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: tmp_ct
|
||||
double precision :: tmp0, tmp1, tmp2
|
||||
double precision :: tmp0_x, tmp0_y, tmp0_z
|
||||
double precision :: tmp1_x, tmp1_y, tmp1_z
|
||||
double precision, allocatable :: tmp(:,:,:)
|
||||
double precision, allocatable :: tmp_grad1_u12(:,:,:)
|
||||
|
||||
|
||||
PROVIDE j2e_type
|
||||
PROVIDE Env_type
|
||||
@ -113,70 +217,171 @@ BEGIN_PROVIDER [double precision, int2_grad1_u2e_ao, (ao_num, ao_num, n_points_f
|
||||
call wall_time(time0)
|
||||
print*, ' providing int2_grad1_u2e_ao ...'
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val env_grad
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
||||
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = env_grad(1,ipoint)
|
||||
dy = env_grad(2,ipoint)
|
||||
dz = env_grad(3,ipoint)
|
||||
|
||||
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
||||
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
||||
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
||||
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
|
||||
tmp1_x = tmp_ct * dx
|
||||
tmp1_y = tmp_ct * dy
|
||||
tmp1_z = tmp_ct * dz
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
FREE Ir2_Mu_gauss_Du
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 3.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
|
||||
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1) &
|
||||
, tmp_grad1_u12(1,i_blocks,2) &
|
||||
, tmp_grad1_u12(1,i_blocks,3))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
|
||||
if(n_rest .gt. 0) then
|
||||
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_grad1_u12_2e_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1) &
|
||||
, tmp_grad1_u12(1,i_rest,2) &
|
||||
, tmp_grad1_u12(1,i_rest,3))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u2e_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
|
||||
deallocate(tmp_grad1_u12)
|
||||
endif
|
||||
|
||||
deallocate(tmp)
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
if( (j2e_type .eq. "Mu") .and. &
|
||||
( (env_type .eq. "None") .or. (env_type .eq. "Prod_Gauss") .or. (env_type .eq. "Sum_Gauss") ) ) then
|
||||
|
||||
PROVIDE mu_erf
|
||||
PROVIDE env_type env_val env_grad
|
||||
PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
PROVIDE Ir2_Mu_gauss_Du
|
||||
|
||||
tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, &
|
||||
!$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, &
|
||||
!$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, &
|
||||
!$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, &
|
||||
!$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, &
|
||||
!$OMP Ir2_Mu_long_Du_2, int2_grad1_u2e_ao)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
x = final_grid_points(1,ipoint)
|
||||
y = final_grid_points(2,ipoint)
|
||||
z = final_grid_points(3,ipoint)
|
||||
r2 = x*x + y*y + z*z
|
||||
|
||||
dx = env_grad(1,ipoint)
|
||||
dy = env_grad(2,ipoint)
|
||||
dz = env_grad(3,ipoint)
|
||||
|
||||
tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx)
|
||||
tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy)
|
||||
tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz)
|
||||
|
||||
tmp1 = 0.5d0 * env_val(ipoint)
|
||||
|
||||
tmp1_x = tmp_ct * dx
|
||||
tmp1_y = tmp_ct * dy
|
||||
tmp1_z = tmp_ct * dz
|
||||
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
|
||||
tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint)
|
||||
|
||||
int2_grad1_u2e_ao(i,j,ipoint,1) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x - tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) + dx * tmp2 - tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,2) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y - tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) + dy * tmp2 - tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
int2_grad1_u2e_ao(i,j,ipoint,3) = Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z - tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) + dz * tmp2 - tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2
|
||||
FREE Ir2_Mu_gauss_Du
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown Jastrow'
|
||||
|
||||
print *, ' Error in int2_grad1_u2e_ao: Unknown tc_integ_type'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
endif ! tc_integ_type
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u2e_ao (min) =', (time1-time0)/60.d0
|
||||
|
@ -19,11 +19,13 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_r12(:), gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
|
||||
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE mu_erf nu_erf a_boys
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
@ -41,8 +43,8 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
@ -67,6 +69,54 @@ subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
|
||||
allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
|
||||
call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
deallocate(gradx1_mu, grady1_mu, gradz1_mu)
|
||||
deallocate(gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Boys_Handy") then
|
||||
|
||||
PROVIDE jBH_size jBH_en jBH_ee jBH_m jBH_n jBH_o jBH_c
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
@ -99,6 +149,9 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! d/dx1 j_2e(1,2)
|
||||
! d/dy1 j_2e(1,2)
|
||||
! d/dz1 j_2e(1,2)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
@ -112,14 +165,21 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
double precision, intent(out) :: gradz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
integer :: i_nucl, p, mpA, npA, opA
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
double precision :: mu_val, mu_tmp, mu_der(3)
|
||||
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
|
||||
double precision :: tmp1, tmp2
|
||||
|
||||
|
||||
PROVIDE j2e_type
|
||||
|
||||
if(j2e_type .eq. "Mu") then
|
||||
|
||||
! d/dx1 j(mu,r12) = 0.5 * (1 - erf(mu *r12))/r12 * (x1 - x2)
|
||||
!
|
||||
! d/dx1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
|
||||
! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
|
||||
! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
@ -185,7 +245,12 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
elseif(j2e_type .eq. "Boys") then
|
||||
|
||||
! j(r12) = 0.5 r12 / (1 + a_boys r_12)
|
||||
!
|
||||
! j(r12) = 0.5 r12 / (1 + a_boys r_12)
|
||||
!
|
||||
! d/dx1 j(r12) = 0.5 (x1 - x2) / [r12 * (1 + b r12^2)^2]
|
||||
! d/dy1 j(r12) = 0.5 (y1 - y2) / [r12 * (1 + b r12^2)^2]
|
||||
! d/dz1 j(r12) = 0.5 (z1 - z2) / [r12 * (1 + b r12^2)^2]
|
||||
|
||||
PROVIDE a_boys
|
||||
|
||||
@ -214,6 +279,93 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
gradz(jpoint) = tmp * dz
|
||||
enddo
|
||||
|
||||
elseif(j2e_type .eq. "Boys_Handy") then
|
||||
|
||||
integer :: powmax1, powmax, powmax2
|
||||
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
|
||||
|
||||
powmax1 = max(maxval(jBH_m), maxval(jBH_n))
|
||||
powmax2 = maxval(jBH_o)
|
||||
powmax = max(powmax1, powmax2)
|
||||
|
||||
allocate(f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
|
||||
|
||||
do p = 0, powmax
|
||||
double_p(p) = dble(p)
|
||||
enddo
|
||||
|
||||
f1A_power(-1) = 0.d0
|
||||
f2A_power(-1) = 0.d0
|
||||
g12_power(-1) = 0.d0
|
||||
|
||||
f1A_power(0) = 1.d0
|
||||
f2A_power(0) = 1.d0
|
||||
g12_power(0) = 1.d0
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
do i_nucl = 1, nucl_num
|
||||
|
||||
rn(1) = nucl_coord(i_nucl,1)
|
||||
rn(2) = nucl_coord(i_nucl,2)
|
||||
rn(3) = nucl_coord(i_nucl,3)
|
||||
|
||||
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A)
|
||||
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
|
||||
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
|
||||
|
||||
! Compute powers of f1A and f2A
|
||||
do p = 1, powmax1
|
||||
f1A_power(p) = f1A_power(p-1) * f1A
|
||||
f2A_power(p) = f2A_power(p-1) * f2A
|
||||
enddo
|
||||
do p = 1, powmax2
|
||||
g12_power(p) = g12_power(p-1) * g12
|
||||
enddo
|
||||
|
||||
do p = 1, jBH_size
|
||||
mpA = jBH_m(p,i_nucl)
|
||||
npA = jBH_n(p,i_nucl)
|
||||
opA = jBH_o(p,i_nucl)
|
||||
tmp = jBH_c(p,i_nucl)
|
||||
if(mpA .eq. npA) then
|
||||
tmp = tmp * 0.5d0
|
||||
endif
|
||||
|
||||
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||
tmp1 = tmp1 * g12_power(opA) * tmp
|
||||
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA)) * tmp
|
||||
|
||||
!tmp1 = 0.d0
|
||||
!if(mpA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
|
||||
!endif
|
||||
!if(npA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
|
||||
!endif
|
||||
!tmp1 = tmp1 * g12**dble(opA)
|
||||
!tmp2 = 0.d0
|
||||
!if(opA .gt. 0) then
|
||||
! tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
||||
!endif
|
||||
|
||||
! gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
|
||||
! grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
|
||||
! gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
|
||||
gradx(jpoint) = gradx(jpoint) + tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1)
|
||||
grady(jpoint) = grady(jpoint) + tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2)
|
||||
gradz(jpoint) = gradz(jpoint) + tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3)
|
||||
enddo ! p
|
||||
enddo ! i_nucl
|
||||
enddo ! jpoint
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in grad1_j12_r1_seq: Unknown j2e_type = ', j2e_type
|
||||
@ -226,6 +378,58 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! d/dx1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (x1 - x2)
|
||||
! d/dy1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
|
||||
! d/dz1 jmu(r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer , intent(in) :: n_grid2
|
||||
double precision, intent(in) :: mu, r1(3)
|
||||
double precision, intent(out) :: gradx(n_grid2)
|
||||
double precision, intent(out) :: grady(n_grid2)
|
||||
double precision, intent(out) :: gradz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz, r12, tmp
|
||||
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
if(r12 .lt. 1d-10) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
endif
|
||||
|
||||
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12
|
||||
|
||||
gradx(jpoint) = tmp * dx
|
||||
grady(jpoint) = tmp * dy
|
||||
gradz(jpoint) = tmp * dz
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
include 'constants.include.F'
|
||||
@ -294,6 +498,44 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine jmu_r1_seq(mu, r1, n_grid2, res)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: n_grid2
|
||||
double precision, intent(in) :: mu, r1(3)
|
||||
double precision, intent(out) :: res(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: r12, tmp1, tmp2
|
||||
|
||||
tmp1 = inv_sq_pi_2 / mu
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
r2(2) = final_grid_points_extra(2,jpoint)
|
||||
r2(3) = final_grid_points_extra(3,jpoint)
|
||||
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
|
||||
tmp2 = mu * r12
|
||||
|
||||
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
|
||||
enddo
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
||||
subroutine env_nucl_r1_seq(n_grid2, res)
|
||||
|
||||
! TODO
|
||||
@ -395,3 +637,254 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! grad_1 u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: ipoint, n_grid2
|
||||
double precision, intent(out) :: resx(n_grid2), resy(n_grid2), resz(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: gradx1_u2b(:), grady1_u2b(:), gradz1_u2b(:)
|
||||
double precision, allocatable :: u2b_mu(:), gradx1_mu(:), grady1_mu(:), gradz1_mu(:)
|
||||
double precision, allocatable :: u2b_nu(:), gradx1_nu(:), grady1_nu(:), gradz1_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
r1(1) = final_grid_points(1,ipoint)
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
if( (j2e_type .eq. "Mu") .or. &
|
||||
(j2e_type .eq. "Mur") .or. &
|
||||
(j2e_type .eq. "Boys") ) then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_j12_r1_seq(r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
! grad1 u(r1, r2) = [(grad1 j12_mu) v(r1) + j12_mu grad1 v(r1)] v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
allocate(gradx1_u2b(n_grid2))
|
||||
allocate(grady1_u2b(n_grid2))
|
||||
allocate(gradz1_u2b(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
call j12_r1_seq(r1, n_grid2, u2b_r12)
|
||||
call grad1_j12_r1_seq(r1, n_grid2, gradx1_u2b, grady1_u2b, gradz1_u2b)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = (gradx1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = (grady1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = (gradz1_u2b(jpoint) * env_r1 + u2b_r12(jpoint) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2, u2b_r12, gradx1_u2b, grady1_u2b, gradz1_u2b)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, resx, resy, resz)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
allocate(gradx1_mu(n_grid2), grady1_mu(n_grid2), gradz1_mu(n_grid2))
|
||||
allocate(gradx1_nu(n_grid2), grady1_nu(n_grid2), gradz1_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call grad1_env_nucl(r1, grad1_env)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
call grad1_jmu_r1_seq(mu_erf, r1, n_grid2, gradx1_mu, grady1_mu, gradz1_mu)
|
||||
call grad1_jmu_r1_seq(nu_erf, r1, n_grid2, gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
resx(jpoint) = gradx1_nu(jpoint) + ((gradx1_mu(jpoint) - gradx1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(1)) * env_r2(jpoint)
|
||||
resy(jpoint) = grady1_nu(jpoint) + ((grady1_mu(jpoint) - grady1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(2)) * env_r2(jpoint)
|
||||
resz(jpoint) = gradz1_nu(jpoint) + ((gradz1_mu(jpoint) - gradz1_nu(jpoint)) * env_r1 + (u2b_mu(jpoint) - u2b_nu(jpoint)) * grad1_env(3)) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
deallocate(gradx1_mu, grady1_mu, gradz1_mu)
|
||||
deallocate(gradx1_nu, grady1_nu, gradz1_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_grad1_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! u_2e(r1,r2)
|
||||
!
|
||||
! we use grid for r1 and extra_grid for r2
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
integer, intent(in) :: ipoint, n_grid2
|
||||
double precision, intent(out) :: res(n_grid2)
|
||||
|
||||
integer :: jpoint
|
||||
double precision :: env_r1, tmp
|
||||
double precision :: grad1_env(3), r1(3)
|
||||
double precision, allocatable :: env_r2(:)
|
||||
double precision, allocatable :: u2b_r12(:)
|
||||
double precision, allocatable :: u2b_mu(:), u2b_nu(:)
|
||||
double precision, external :: env_nucl
|
||||
|
||||
PROVIDE j1e_type j2e_type env_type
|
||||
PROVIDE final_grid_points
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
r1(1) = final_grid_points(1,ipoint)
|
||||
r1(2) = final_grid_points(2,ipoint)
|
||||
r1(3) = final_grid_points(3,ipoint)
|
||||
|
||||
if( (j2e_type .eq. "Mu") .or. &
|
||||
(j2e_type .eq. "Mur") .or. &
|
||||
(j2e_type .eq. "Boys") ) then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = j12_mu(r12) x v(r1) x v(r2)
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_r12(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call j12_r1_seq(r1, n_grid2, u2b_r12)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
res(jpoint) = env_r1 * u2b_r12(jpoint) * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2, u2b_r12)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
elseif(j2e_type .eq. "Mu_Nu") then
|
||||
|
||||
if(env_type .eq. "None") then
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, res)
|
||||
|
||||
else
|
||||
|
||||
! u(r1,r2) = jmu(r12) x v(r1) x v(r2) + jnu(r12) x [1 - v(r1) x v(r2)]
|
||||
|
||||
allocate(env_r2(n_grid2))
|
||||
allocate(u2b_mu(n_grid2))
|
||||
allocate(u2b_nu(n_grid2))
|
||||
|
||||
env_r1 = env_nucl(r1)
|
||||
call env_nucl_r1_seq(n_grid2, env_r2)
|
||||
|
||||
call jmu_r1_seq(mu_erf, r1, n_grid2, u2b_mu)
|
||||
call jmu_r1_seq(nu_erf, r1, n_grid2, u2b_nu)
|
||||
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
res(jpoint) = u2b_nu(jpoint) + (u2b_mu(jpoint) - u2b_nu(jpoint)) * env_r1 * env_r2(jpoint)
|
||||
enddo
|
||||
|
||||
deallocate(env_r2)
|
||||
deallocate(u2b_mu)
|
||||
deallocate(u2b_nu)
|
||||
|
||||
endif ! env_type
|
||||
|
||||
else
|
||||
|
||||
print *, ' Error in get_u12_withsq_r1_seq: Unknown Jastrow'
|
||||
stop
|
||||
|
||||
endif ! j2e_type
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
|
||||
|
||||
implicit none
|
||||
double precision, intent(in) :: alpha, r1(3), r2(3)
|
||||
double precision, intent(out) :: fct, grad1_fct(3)
|
||||
double precision :: dist, tmp1, tmp2
|
||||
|
||||
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
+ (r1(2) - r2(2)) * (r1(2) - r2(2)) &
|
||||
+ (r1(3) - r2(3)) * (r1(3) - r2(3)) )
|
||||
|
||||
|
||||
if(dist .ge. 1d-10) then
|
||||
tmp1 = 1.d0 / (1.d0 + alpha * dist)
|
||||
|
||||
fct = alpha * dist * tmp1
|
||||
tmp2 = alpha * tmp1 * tmp1 / dist
|
||||
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
else
|
||||
grad1_fct(1) = 0.d0
|
||||
grad1_fct(2) = 0.d0
|
||||
grad1_fct(3) = 0.d0
|
||||
fct = 0.d0
|
||||
endif
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
||||
@ -228,7 +228,7 @@ subroutine num_x_v_ij_erf_rk_cst_mu_env(i, j, ipoint, integ)
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
||||
@ -530,7 +530,7 @@ subroutine num_int2_u_grad1u_total_env2(i, j, ipoint, integ)
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
r12 = dsqrt( dx * dx + dy * dy + dz * dz )
|
||||
r12 = dsqrt(dx*dx + dy*dy + dz*dz)
|
||||
if(r12 .lt. 1d-10) cycle
|
||||
|
||||
tmp0 = env_nucl(r2)
|
||||
|
94
plugins/local/non_h_ints_mu/print_j1ecoef_info.irp.f
Normal file
94
plugins/local/non_h_ints_mu/print_j1ecoef_info.irp.f
Normal file
@ -0,0 +1,94 @@
|
||||
|
||||
! ---
|
||||
|
||||
program print_j1ecoef_info
|
||||
|
||||
implicit none
|
||||
|
||||
my_grid_becke = .True.
|
||||
PROVIDE tc_grid1_a tc_grid1_r
|
||||
my_n_pt_r_grid = tc_grid1_r
|
||||
my_n_pt_a_grid = tc_grid1_a
|
||||
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
|
||||
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
my_extra_grid_becke = .True.
|
||||
PROVIDE tc_grid2_a tc_grid2_r
|
||||
my_n_pt_r_extra_grid = tc_grid2_r
|
||||
my_n_pt_a_extra_grid = tc_grid2_a
|
||||
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
|
||||
endif
|
||||
|
||||
call print_j1ecoef()
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine print_j1ecoef()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, ij
|
||||
integer :: ierr
|
||||
logical :: exists
|
||||
character(len=10) :: ni, nj
|
||||
double precision, allocatable :: coef_fit2(:)
|
||||
|
||||
PROVIDE ao_l_char_space
|
||||
|
||||
allocate(coef_fit2(ao_num*ao_num))
|
||||
|
||||
if(mpi_master) then
|
||||
call ezfio_has_jastrow_j1e_coef_ao2(exists)
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
|
||||
IRP_ENDIF
|
||||
IRP_IF MPI
|
||||
include 'mpif.h'
|
||||
call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read j1e_coef_ao2 with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
if(exists) then
|
||||
if(mpi_master) then
|
||||
write(6,'(A)') '.. >>>>> [ IO READ: j1e_coef_ao2 ] <<<<< ..'
|
||||
call ezfio_get_jastrow_j1e_coef_ao2(coef_fit2)
|
||||
IRP_IF MPI
|
||||
call MPI_BCAST(coef_fit2, ao_num*ao_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr)
|
||||
if (ierr /= MPI_SUCCESS) then
|
||||
stop 'Unable to read j1e_coef_ao2 with MPI'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
endif
|
||||
else
|
||||
|
||||
call get_j1e_coef_fit_ao2(ao_num*ao_num, coef_fit2)
|
||||
call ezfio_set_jastrow_j1e_coef_ao2(coef_fit2)
|
||||
|
||||
endif
|
||||
|
||||
|
||||
do i = 1, ao_num
|
||||
write(ni, '(I0)') ao_l(i)+1
|
||||
do j = 1, ao_num
|
||||
write(nj, '(I0)') ao_l(j)+1
|
||||
ij = (i-1)*ao_num + j
|
||||
print *, trim(adjustl(ni)) // trim(adjustl(ao_l_char_space(i))), " " &
|
||||
, trim(adjustl(nj)) // trim(adjustl(ao_l_char_space(j))), " " &
|
||||
, dabs(coef_fit2(ij))
|
||||
enddo
|
||||
! print *, ' '
|
||||
enddo
|
||||
|
||||
|
||||
deallocate(coef_fit2)
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, aos_in_r_array_qmckl, (ao_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_grad_in_r_array_qmckl, (ao_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, aos_lapl_in_r_array_qmckl, (ao_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! AOS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(ao_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_ao_basis_ao_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*ao_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_ao_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,ao_num
|
||||
aos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
aos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
aos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mos_in_r_array_qmckl, (mo_num,n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_grad_in_r_array_qmckl, (mo_num,n_points_final_grid,3)]
|
||||
&BEGIN_PROVIDER [ double precision, mos_lapl_in_r_array_qmckl, (mo_num, n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! moS computed with qmckl
|
||||
END_DOC
|
||||
use qmckl
|
||||
|
||||
integer*8 :: qmckl_ctx
|
||||
integer(qmckl_exit_code) :: rc
|
||||
|
||||
qmckl_ctx = qmckl_context_create()
|
||||
|
||||
rc = qmckl_trexio_read(qmckl_ctx, trexio_file, 1_8*len(trim(trexio_filename)))
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in read_trexio'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
rc = qmckl_set_point(qmckl_ctx, 'N', n_points_final_grid*1_8, final_grid_points, n_points_final_grid*3_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in set_electron_point'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
double precision, allocatable :: vgl(:,:,:)
|
||||
allocate( vgl(mo_num,5,n_points_final_grid))
|
||||
rc = qmckl_get_mo_basis_mo_vgl_inplace(qmckl_ctx, vgl, n_points_final_grid*mo_num*5_8)
|
||||
if (rc /= QMCKL_SUCCESS) then
|
||||
print *, irp_here, 'qmckl error in get_mo_vgl'
|
||||
rc = qmckl_check(qmckl_ctx, rc)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
integer :: i,k
|
||||
do k=1,n_points_final_grid
|
||||
do i=1,mo_num
|
||||
mos_in_r_array_qmckl(i,k) = vgl(i,1,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,1) = vgl(i,2,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,2) = vgl(i,3,k)
|
||||
mos_grad_in_r_array_qmckl(i,k,3) = vgl(i,4,k)
|
||||
mos_lapl_in_r_array_qmckl(i,k) = vgl(i,5,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -44,14 +44,92 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
||||
elseif(tc_integ_type .eq. "numeric") then
|
||||
|
||||
print *, ' Numerical integration over r1 and r2 will be performed'
|
||||
|
||||
! TODO combine 1shot & int2_grad1_u12_ao_num
|
||||
|
||||
PROVIDE int2_grad1_u12_ao_num
|
||||
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
||||
if(tc_save_mem) then
|
||||
|
||||
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||||
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision, allocatable :: tmp(:,:,:), xx(:)
|
||||
double precision, allocatable :: tmp_grad1_u12(:,:,:)
|
||||
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num), xx(n_points_extra_final_grid))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1), tmp_grad1_u12(1,i_blocks,2), tmp_grad1_u12(1,i_blocks,3), xx(1))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(tmp_grad1_u12)
|
||||
if(n_rest .gt. 0) then
|
||||
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
|
||||
ii = n_pass*n_blocks + 1
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, xx, tmp_grad1_u12)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1), tmp_grad1_u12(1,i_rest,2), tmp_grad1_u12(1,i_rest,3), xx(1))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
do m = 1, 3
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(tmp_grad1_u12)
|
||||
endif
|
||||
deallocate(tmp,xx)
|
||||
|
||||
else
|
||||
! TODO combine 1shot & int2_grad1_u12_ao_num
|
||||
PROVIDE int2_grad1_u12_ao_num
|
||||
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
||||
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||||
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
||||
endif
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
@ -177,13 +255,88 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
||||
|
||||
print *, ' Numerical integration over r1 and r2 will be performed'
|
||||
|
||||
! TODO combine 1shot & int2_grad1_u12_square_ao_num
|
||||
if(tc_save_mem) then
|
||||
|
||||
PROVIDE int2_grad1_u12_square_ao_num
|
||||
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
|
||||
integer :: n_blocks, n_rest, n_pass
|
||||
integer :: i_blocks, i_rest, i_pass, ii
|
||||
double precision :: mem, n_double
|
||||
double precision, allocatable :: tmp(:,:,:), xx(:,:,:)
|
||||
double precision, allocatable :: tmp_grad1_u12_squared(:,:)
|
||||
|
||||
!PROVIDE int2_grad1_u12_square_ao_num_1shot
|
||||
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
|
||||
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||
|
||||
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (j, i, jpoint) &
|
||||
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do jpoint = 1, n_points_extra_final_grid
|
||||
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
|
||||
n_rest = int(mod(n_points_final_grid, n_blocks))
|
||||
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
||||
call write_int(6, n_pass, 'Number of passes')
|
||||
call write_int(6, n_blocks, 'Size of the blocks')
|
||||
call write_int(6, n_rest, 'Size of the last block')
|
||||
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_blocks), xx(n_points_extra_final_grid,n_blocks,3))
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_blocks,1), xx(1,i_blocks,2), xx(1,i_blocks,3), tmp_grad1_u12_squared(1,i_blocks))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, -0.5d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(tmp_grad1_u12_squared, xx)
|
||||
if(n_rest .gt. 0) then
|
||||
ii = n_pass*n_blocks + 1
|
||||
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_rest), xx(n_points_extra_final_grid,n_rest,3))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, xx, final_grid_points, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, xx(1,i_rest,1), xx(1,i_rest,2), xx(1,i_rest,3), tmp_grad1_u12_squared(1,i_rest))
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, -0.5d0 &
|
||||
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
|
||||
, 0.d0, int2_grad1_u12_square_ao(1,1,ii), ao_num*ao_num)
|
||||
deallocate(tmp_grad1_u12_squared, xx)
|
||||
endif
|
||||
deallocate(tmp)
|
||||
|
||||
else
|
||||
|
||||
! TODO combine 1shot & int2_grad1_u12_square_ao_num
|
||||
PROVIDE int2_grad1_u12_square_ao_num
|
||||
int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num
|
||||
!PROVIDE int2_grad1_u12_square_ao_num_1shot
|
||||
!int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot
|
||||
endif
|
||||
|
||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||
|
||||
|
@ -45,7 +45,6 @@
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
! n_points_final_grid = n_blocks * n_pass + n_rest
|
||||
call total_memory(mem)
|
||||
mem = max(1.d0, qp_max_mem - mem)
|
||||
n_double = mem * 1.d8
|
||||
@ -64,12 +63,10 @@
|
||||
do i_pass = 1, n_pass
|
||||
ii = (i_pass-1)*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
||||
!$OMP tmp_grad1_u12_squared)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_blocks = 1, n_blocks
|
||||
ipoint = ii - 1 + i_blocks ! r1
|
||||
@ -100,12 +97,10 @@
|
||||
|
||||
ii = n_pass*n_blocks + 1
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
||||
!$OMP tmp_grad1_u12_squared)
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i_rest, ipoint) &
|
||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||
!$OMP DO
|
||||
do i_rest = 1, n_rest
|
||||
ipoint = ii - 1 + i_rest ! r1
|
||||
@ -132,7 +127,7 @@
|
||||
deallocate(tmp)
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0
|
||||
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
END_PROVIDER
|
||||
|
@ -39,8 +39,13 @@ program test_non_h
|
||||
|
||||
!call test_j1e_fit_ao()
|
||||
|
||||
call test_tc_grad_and_lapl_ao_new()
|
||||
call test_tc_grad_square_ao_new()
|
||||
!call test_tc_grad_and_lapl_ao_new()
|
||||
!call test_tc_grad_square_ao_new()
|
||||
|
||||
!call test_fit_coef_A1()
|
||||
!call test_fit_coef_inv()
|
||||
|
||||
call test_fit_coef_testinvA()
|
||||
end
|
||||
|
||||
! ---
|
||||
@ -1112,3 +1117,417 @@ END_PROVIDER
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fit_coef_A1()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, ij, kl, ipoint
|
||||
double precision :: t1, t2
|
||||
double precision :: accu, norm, diff
|
||||
double precision, allocatable :: A1(:,:)
|
||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
|
||||
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||
|
||||
! ---
|
||||
|
||||
allocate(A1(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
A1(ij,kl) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
|
||||
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(i,j,ipoint) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp2(i,j,ipoint) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp1(1,1,1), ao_num*ao_num, tmp2(1,1,1), ao_num*ao_num &
|
||||
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||
deallocate(tmp1, tmp2)
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
accu = 0.d0
|
||||
norm = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
diff = dabs(A2(j,i,l,k) - A1(ij,kl))
|
||||
if(diff .gt. 1d-10) then
|
||||
print *, ' problem in A2 on:', i, i, l, k
|
||||
print *, ' A1 :', A1(ij,kl)
|
||||
print *, ' A2 :', A2(j,i,l,k)
|
||||
stop
|
||||
endif
|
||||
|
||||
accu += diff
|
||||
norm += dabs(A1(ij,kl))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
deallocate(A1, A2)
|
||||
|
||||
print*, ' accuracy (%) = ', 100.d0 * accu / norm
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fit_coef_inv()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, ij, kl, ipoint
|
||||
integer :: n_svd, info, lwork, mn, m, n
|
||||
double precision :: t1, t2
|
||||
double precision :: accu, norm, diff
|
||||
double precision :: cutoff_svd, D1_inv
|
||||
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
|
||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
|
||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
|
||||
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||
|
||||
cutoff_svd = 5d-8
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(A1(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
A1(ij,kl) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
|
||||
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
|
||||
|
||||
allocate(A1_inv(ao_num*ao_num,ao_num*ao_num))
|
||||
call get_pseudo_inverse(A1, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A1_inv, ao_num*ao_num, cutoff_svd)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' WALL TIME FOR A1_inv (min) =', (t1-t2)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do j = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
tmp1(ipoint,i,j) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
tmp2(ipoint,i,j) = aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, tmp1(1,1,1), n_points_final_grid, tmp2(1,1,1), n_points_final_grid &
|
||||
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
deallocate(tmp1, tmp2)
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||
|
||||
allocate(A1_tmp(ao_num*ao_num,ao_num*ao_num))
|
||||
A1_tmp = A1
|
||||
allocate(A2_tmp(ao_num,ao_num,ao_num,ao_num))
|
||||
A2_tmp = A2
|
||||
|
||||
allocate(A2_inv(ao_num,ao_num,ao_num,ao_num))
|
||||
|
||||
allocate(D(ao_num*ao_num), U(ao_num*ao_num,ao_num*ao_num), Vt(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
allocate(work(1))
|
||||
lwork = -1
|
||||
|
||||
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
|
||||
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
|
||||
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
|
||||
if(info /= 0) then
|
||||
print *, info, ': SVD failed'
|
||||
stop
|
||||
endif
|
||||
|
||||
LWORK = max(5*ao_num*ao_num, int(WORK(1)))
|
||||
deallocate(work)
|
||||
allocate(work(lwork))
|
||||
|
||||
call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A1_tmp(1,1), ao_num*ao_num &
|
||||
!call dgesvd( 'S', 'A', ao_num*ao_num, ao_num*ao_num, A2_tmp(1,1,1,1), ao_num*ao_num &
|
||||
, D(1), U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num, work, lwork, info)
|
||||
if(info /= 0) then
|
||||
print *, info, ':: SVD failed'
|
||||
stop 1
|
||||
endif
|
||||
|
||||
deallocate(A2_tmp)
|
||||
deallocate(work)
|
||||
|
||||
n_svd = 0
|
||||
D1_inv = 1.d0 / D(1)
|
||||
do ij = 1, ao_num*ao_num
|
||||
if(D(ij)*D1_inv > cutoff_svd) then
|
||||
D(ij) = 1.d0 / D(ij)
|
||||
n_svd = n_svd + 1
|
||||
else
|
||||
D(ij) = 0.d0
|
||||
endif
|
||||
enddo
|
||||
print*, ' n_svd = ', n_svd
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (ij, kl) &
|
||||
!$OMP SHARED (ao_num, n_svd, D, Vt)
|
||||
!$OMP DO
|
||||
do kl = 1, ao_num*ao_num
|
||||
do ij = 1, n_svd
|
||||
Vt(ij,kl) = Vt(ij,kl) * D(ij)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_svd, 1.d0 &
|
||||
, U(1,1), ao_num*ao_num, Vt(1,1), ao_num*ao_num &
|
||||
, 0.d0, A2_inv(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
deallocate(D, U, Vt)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' WALL TIME FOR A2_inv (min) =', (t1-t2)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
accu = 0.d0
|
||||
norm = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
diff = dabs(A2(j,i,l,k) - A1(ij,kl))
|
||||
if(diff .gt. 1d-10) then
|
||||
print *, ' problem in A2 on:', i, i, l, k
|
||||
print *, ' A1 :', A1(ij,kl)
|
||||
print *, ' A2 :', A2(j,i,l,k)
|
||||
stop
|
||||
endif
|
||||
|
||||
accu += diff
|
||||
norm += dabs(A1(ij,kl))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, ' accuracy on A (%) = ', 100.d0 * accu / norm
|
||||
|
||||
accu = 0.d0
|
||||
norm = 0.d0
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
diff = dabs(A2_inv(j,i,l,k) - A1_inv(ij,kl))
|
||||
if(diff .gt. cutoff_svd) then
|
||||
print *, ' problem in A2_inv on:', i, i, l, k
|
||||
print *, ' A1_inv :', A1_inv(ij,kl)
|
||||
print *, ' A2_inv :', A2_inv(j,i,l,k)
|
||||
stop
|
||||
endif
|
||||
|
||||
accu += diff
|
||||
norm += dabs(A1_inv(ij,kl))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, ' accuracy on A_inv (%) = ', 100.d0 * accu / norm
|
||||
|
||||
deallocate(A1_inv, A2_inv)
|
||||
deallocate(A1, A2)
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine test_fit_coef_testinvA()
|
||||
|
||||
implicit none
|
||||
integer :: i, j, k, l, m, n, ij, kl, mn, ipoint
|
||||
double precision :: t1, t2
|
||||
double precision :: accu, norm, diff
|
||||
double precision :: cutoff_svd
|
||||
double precision, allocatable :: A1(:,:), A1_inv(:,:)
|
||||
|
||||
cutoff_svd = 1d-17
|
||||
|
||||
! ---
|
||||
|
||||
call wall_time(t1)
|
||||
|
||||
allocate(A1(ao_num*ao_num,ao_num*ao_num))
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ij, kl, ipoint) &
|
||||
!$OMP SHARED (n_points_final_grid, ao_num, &
|
||||
!$OMP final_weight_at_r_vector, aos_in_r_array_transp, A1)
|
||||
!$OMP DO COLLAPSE(2)
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
kl = (k-1)*ao_num + l
|
||||
|
||||
do i = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ij = (i-1)*ao_num + j
|
||||
|
||||
A1(ij,kl) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
A1(ij,kl) += final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j) &
|
||||
* aos_in_r_array_transp(ipoint,k) * aos_in_r_array_transp(ipoint,l)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call wall_time(t2)
|
||||
print*, ' WALL TIME FOR A1 (min) =', (t2-t1)/60.d0
|
||||
|
||||
allocate(A1_inv(ao_num*ao_num,ao_num*ao_num))
|
||||
call get_pseudo_inverse(A1, ao_num*ao_num, ao_num*ao_num, ao_num*ao_num, A1_inv, ao_num*ao_num, cutoff_svd)
|
||||
|
||||
call wall_time(t1)
|
||||
print*, ' WALL TIME FOR A1_inv (min) =', (t1-t2)/60.d0
|
||||
|
||||
! ---
|
||||
|
||||
print*, ' check inv'
|
||||
|
||||
do kl = 1, ao_num*ao_num
|
||||
do ij = 1, ao_num*ao_num
|
||||
|
||||
diff = 0.d0
|
||||
do mn = 1, ao_num*ao_num
|
||||
diff += A1(kl,mn) * A1_inv(mn,ij)
|
||||
enddo
|
||||
|
||||
if(kl .eq. ij) then
|
||||
accu += dabs(diff - 1.d0)
|
||||
else
|
||||
accu += dabs(diff - 0.d0)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*, ' accuracy (%) = ', accu * 100.d0
|
||||
|
||||
deallocate(A1, A1_inv)
|
||||
|
||||
return
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
|
@ -33,8 +33,10 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
double precision :: weight1, ao_k_r, ao_i_r
|
||||
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
|
||||
double precision :: time0, time1
|
||||
double precision, allocatable :: b_mat(:,:,:,:), c_mat(:,:,:)
|
||||
double precision, allocatable :: c_mat(:,:,:)
|
||||
logical, external :: ao_two_e_integral_zero
|
||||
double precision, external :: get_ao_two_e_integral
|
||||
double precision, external :: ao_two_e_integral
|
||||
|
||||
PROVIDe tc_integ_type
|
||||
PROVIDE env_type
|
||||
@ -53,7 +55,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
print*, ' Reading ao_two_e_tc_tot from ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
|
||||
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
|
||||
read(11) ao_two_e_tc_tot
|
||||
do i = 1, ao_num
|
||||
read(11) ao_two_e_tc_tot(:,:,:,i)
|
||||
enddo
|
||||
close(11)
|
||||
|
||||
else
|
||||
@ -65,27 +69,59 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
PROVIDE int2_grad1_u12_square_ao
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
if(tc_save_mem_loops) then
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
||||
print*, ' LOOPS are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
|
||||
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, int2_grad1_u12_square_ao)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
ao_two_e_tc_tot(j,l,k,i) = 0.d0
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) + int2_grad1_u12_square_ao(j,l,ipoint) * weight1 * ao_i_r * ao_k_r
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
else
|
||||
|
||||
print*, ' DGEMM are used to evaluate Hermitian part of ao_two_e_tc_tot ...'
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_grad1_u12_square_ao(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
deallocate(c_mat)
|
||||
endif
|
||||
|
||||
FREE int2_grad1_u12_square_ao
|
||||
|
||||
if( (tc_integ_type .eq. "semi-analytic") .and. &
|
||||
@ -96,6 +132,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
! an additional term is added here directly instead of
|
||||
! being added in int2_grad1_u12_square_ao for performance
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
PROVIDE int2_u2_env2
|
||||
|
||||
!$OMP PARALLEL &
|
||||
@ -125,12 +162,15 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 1.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
deallocate(c_mat)
|
||||
FREE int2_u2_env2
|
||||
endif ! use_ipp
|
||||
|
||||
deallocate(c_mat)
|
||||
call wall_time(time1)
|
||||
print*, ' done with Hermitian part after (min) ', (time1 - time0) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
@ -138,67 +178,139 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
|
||||
PROVIDE int2_grad1_u12_ao
|
||||
|
||||
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
|
||||
if(tc_save_mem_loops) then
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
|
||||
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
print*, ' LOOPS are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
|
||||
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
|
||||
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
|
||||
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, j, k, l, ipoint, ao_i_r, ao_k_r, weight1) &
|
||||
!$OMP SHARED (ao_num, n_points_final_grid, ao_two_e_tc_tot, &
|
||||
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
|
||||
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do j = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) &
|
||||
- weight1 * int2_grad1_u12_ao(j,l,ipoint,1) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) &
|
||||
- weight1 * int2_grad1_u12_ao(j,l,ipoint,2) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) &
|
||||
- weight1 * int2_grad1_u12_ao(j,l,ipoint,3) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do m = 1, 3
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
|
||||
, 1.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(b_mat)
|
||||
else
|
||||
|
||||
FREE int2_grad1_u12_ao
|
||||
FREE int2_grad1_u2e_ao
|
||||
print*, ' DGEMM are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
|
||||
|
||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||
do m = 1, 3
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
||||
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
||||
!$OMP DO SCHEDULE (static)
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
do ipoint = 1, n_points_final_grid
|
||||
|
||||
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||
|
||||
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||
enddo
|
||||
deallocate(c_mat)
|
||||
|
||||
end if
|
||||
|
||||
if(tc_integ_type .eq. "semi-analytic") then
|
||||
FREE int2_grad1_u2e_ao
|
||||
endif
|
||||
|
||||
endif ! var_tc
|
||||
|
||||
call wall_time(time1)
|
||||
print*, ' done with non-Hermitian part after (min) ', (time1 - time0) / 60.d0
|
||||
call print_memory_usage()
|
||||
|
||||
! ---
|
||||
|
||||
call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||
|
||||
PROVIDE ao_integrals_map
|
||||
! ---
|
||||
|
||||
logical :: integ_zero
|
||||
double precision :: integ_val
|
||||
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
|
||||
!$OMP PRIVATE(i, j, k, l)
|
||||
!$OMP DO
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
! < 1:i, 2:j | 1:k, 2:l >
|
||||
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
||||
print*, ' adding ERI to ao_two_e_tc_tot ...'
|
||||
|
||||
if(tc_save_mem) then
|
||||
print*, ' ao_integrals_map will not be used'
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
integ_zero = ao_two_e_integral_zero(i,j,k,l)
|
||||
if(.not. integ_zero) then
|
||||
! i,k : r1 j,l : r2
|
||||
integ_val = ao_two_e_integral(i,k,j,l)
|
||||
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + integ_val
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
else
|
||||
print*, ' ao_integrals_map will be used'
|
||||
PROVIDE ao_integrals_map
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
|
||||
!$OMP PRIVATE(i, j, k, l)
|
||||
!$OMP DO COLLAPSE(4)
|
||||
do j = 1, ao_num
|
||||
do l = 1, ao_num
|
||||
do i = 1, ao_num
|
||||
do k = 1, ao_num
|
||||
! < 1:i, 2:j | 1:k, 2:l >
|
||||
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
!call clear_ao_map()
|
||||
FREE ao_integrals_map
|
||||
endif
|
||||
|
||||
if(tc_integ_type .eq. "numeric") then
|
||||
if((tc_integ_type .eq. "numeric") .and. (.not. tc_save_mem)) then
|
||||
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
|
||||
endif
|
||||
|
||||
@ -208,7 +320,9 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
||||
print*, ' Saving ao_two_e_tc_tot in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
|
||||
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
|
||||
call ezfio_set_work_empty(.False.)
|
||||
write(11) ao_two_e_tc_tot
|
||||
do i = 1, ao_num
|
||||
write(11) ao_two_e_tc_tot(:,:,:,i)
|
||||
enddo
|
||||
close(11)
|
||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||
endif
|
||||
|
File diff suppressed because it is too large
Load Diff
@ -273,60 +273,6 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine lapack_diag_non_sym_right(n, A, WR, WI, VR)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
double precision, intent(out) :: WR(n), WI(n), VR(n,n)
|
||||
|
||||
integer :: i, lda, ldvl, ldvr, LWORK, INFO
|
||||
double precision, allocatable :: Atmp(:,:), WORK(:), VL(:,:)
|
||||
|
||||
lda = n
|
||||
ldvl = 1
|
||||
ldvr = n
|
||||
|
||||
allocate( Atmp(n,n), VL(1,1) )
|
||||
Atmp(1:n,1:n) = A(1:n,1:n)
|
||||
|
||||
allocate(WORK(1))
|
||||
LWORK = -1
|
||||
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
|
||||
if(INFO.gt.0)then
|
||||
print*,'dgeev failed !!',INFO
|
||||
stop
|
||||
endif
|
||||
|
||||
LWORK = max(int(WORK(1)), 1) ! this is the optimal size of WORK
|
||||
deallocate(WORK)
|
||||
|
||||
allocate(WORK(LWORK))
|
||||
|
||||
! Actual diagonalization
|
||||
call dgeev('N', 'V', n, Atmp, lda, WR, WI, VL, ldvl, VR, ldvr, WORK, LWORK, INFO)
|
||||
if(INFO.ne.0) then
|
||||
print*,'dgeev failed !!', INFO
|
||||
stop
|
||||
endif
|
||||
|
||||
deallocate(Atmp, WORK, VL)
|
||||
|
||||
! print *, ' JOBL = F'
|
||||
! print *, ' eigenvalues'
|
||||
! do i = 1, n
|
||||
! write(*, '(1000(F16.10,X))') WR(i), WI(i)
|
||||
! enddo
|
||||
! print *, ' right eigenvect'
|
||||
! do i = 1, n
|
||||
! write(*, '(1000(F16.10,X))') VR(:,i)
|
||||
! enddo
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
@ -1780,70 +1726,6 @@ end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine check_weighted_biorthog(n, m, W, Vl, Vr, thr_d, thr_nd, accu_d, accu_nd, S, stop_ifnot)
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n, m
|
||||
double precision, intent(in) :: Vl(n,m), Vr(n,m), W(n,n)
|
||||
double precision, intent(in) :: thr_d, thr_nd
|
||||
logical, intent(in) :: stop_ifnot
|
||||
double precision, intent(out) :: accu_d, accu_nd, S(m,m)
|
||||
|
||||
integer :: i, j
|
||||
double precision, allocatable :: SS(:,:), tmp(:,:)
|
||||
|
||||
print *, ' check weighted bi-orthogonality'
|
||||
|
||||
! ---
|
||||
|
||||
allocate(tmp(m,n))
|
||||
call dgemm( 'T', 'N', m, n, n, 1.d0 &
|
||||
, Vl, size(Vl, 1), W, size(W, 1) &
|
||||
, 0.d0, tmp, size(tmp, 1) )
|
||||
call dgemm( 'N', 'N', m, m, n, 1.d0 &
|
||||
, tmp, size(tmp, 1), Vr, size(Vr, 1) &
|
||||
, 0.d0, S, size(S, 1) )
|
||||
deallocate(tmp)
|
||||
|
||||
!print *, ' overlap matrix:'
|
||||
!do i = 1, m
|
||||
! write(*,'(1000(F16.10,X))') S(i,:)
|
||||
!enddo
|
||||
|
||||
accu_d = 0.d0
|
||||
accu_nd = 0.d0
|
||||
do i = 1, m
|
||||
do j = 1, m
|
||||
if(i==j) then
|
||||
accu_d = accu_d + dabs(S(i,i))
|
||||
else
|
||||
accu_nd = accu_nd + S(j,i) * S(j,i)
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
accu_nd = dsqrt(accu_nd)
|
||||
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
|
||||
|
||||
! ---
|
||||
|
||||
if( stop_ifnot .and. ((accu_nd .gt. thr_nd) .or. dabs(accu_d-dble(m))/dble(m) .gt. thr_d) ) then
|
||||
print *, ' non bi-orthogonal vectors !'
|
||||
print *, ' accu_nd = ', accu_nd
|
||||
print *, ' accu_d = ', dabs(accu_d-dble(m))/dble(m)
|
||||
!print *, ' overlap matrix:'
|
||||
!do i = 1, m
|
||||
! write(*,'(1000(F16.10,X))') S(i,:)
|
||||
!enddo
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
! ---
|
||||
|
||||
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
|
||||
|
||||
implicit none
|
||||
@ -2144,6 +2026,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
|
||||
enddo
|
||||
!print*,' accu_nd after = ', accu_nd
|
||||
if(accu_nd .gt. 1d-12) then
|
||||
print*, ' accu_nd =', accu_nd
|
||||
print*, ' your strategy for degenerates orbitals failed !'
|
||||
print*, m, 'deg on', i
|
||||
stop
|
||||
|
@ -1,670 +0,0 @@
|
||||
subroutine non_hrmt_diag_split_degen_bi_orthog(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
|
||||
!
|
||||
! of a non hermitian matrix A(n,n)
|
||||
!
|
||||
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut, thr_norm=1d0
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' orthog between degen eigenvect'
|
||||
print *, ' '
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
logical :: complex_root
|
||||
deallocate(S_nh_inv_half)
|
||||
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp)
|
||||
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine which returns the sorted REAL EIGENVALUES ONLY and corresponding LEFT/RIGHT eigenvetors
|
||||
!
|
||||
! of a non hermitian matrix A(n,n)
|
||||
!
|
||||
! n_real_eigv is the number of real eigenvalues, which might be smaller than the dimension "n"
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut, thr_norm=1.d0
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
logical :: complex_root
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
! thr_cut = shift_current
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
if(complex_root) then
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' orthog between degen eigenvect'
|
||||
print *, ' '
|
||||
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
|
||||
call impose_orthog_degen_eigvec(n, eigval, reigvec_tmp) ! orthogonalization of reigvec
|
||||
call impose_orthog_degen_eigvec(n, eigval, leigvec_tmp) ! orthogonalization of leigvec
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ', accu_nd
|
||||
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
|
||||
if(complex_root)then
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
|
||||
else
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
endif
|
||||
else ! the matrix S^{-1/2} exists
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
||||
subroutine non_hrmt_fock_mat(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||
|
||||
BEGIN_DOC
|
||||
!
|
||||
! routine returning the eigenvalues and left/right eigenvectors of the TC fock matrix
|
||||
!
|
||||
END_DOC
|
||||
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: n
|
||||
double precision, intent(in) :: A(n,n)
|
||||
integer, intent(out) :: n_real_eigv
|
||||
double precision, intent(out) :: reigvec(n,n), leigvec(n,n), eigval(n)
|
||||
double precision, allocatable :: reigvec_tmp(:,:), leigvec_tmp(:,:)
|
||||
|
||||
integer :: i, j, n_degen,k , iteration
|
||||
double precision :: shift_current
|
||||
double precision :: r,thr,accu_d, accu_nd
|
||||
integer, allocatable :: iorder_origin(:),iorder(:)
|
||||
double precision, allocatable :: WR(:), WI(:), Vl(:,:), VR(:,:),S(:,:)
|
||||
double precision, allocatable :: Aw(:,:),diag_elem(:),A_save(:,:)
|
||||
double precision, allocatable :: im_part(:),re_part(:)
|
||||
double precision :: accu,thr_cut
|
||||
double precision, allocatable :: S_nh_inv_half(:,:)
|
||||
logical :: complex_root
|
||||
double precision :: thr_norm=1d0
|
||||
|
||||
|
||||
thr_cut = 1.d-15
|
||||
print*,'Computing the left/right eigenvectors ...'
|
||||
print*,'Using the degeneracy splitting algorithm'
|
||||
! initialization
|
||||
shift_current = 1.d-15
|
||||
iteration = 0
|
||||
print*,'***** iteration = ',iteration
|
||||
|
||||
|
||||
! pre-processing the matrix :: sorting by diagonal elements
|
||||
allocate(reigvec_tmp(n,n), leigvec_tmp(n,n))
|
||||
allocate(diag_elem(n),iorder_origin(n),A_save(n,n))
|
||||
! print*,'Aw'
|
||||
do i = 1, n
|
||||
iorder_origin(i) = i
|
||||
diag_elem(i) = A(i,i)
|
||||
! write(*,'(100(F16.10,X))')A(:,i)
|
||||
enddo
|
||||
call dsort(diag_elem, iorder_origin, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
A_save(j,i) = A(iorder_origin(j),iorder_origin(i))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
allocate(WR(n), WI(n), VL(n,n), VR(n,n), Aw(n,n))
|
||||
allocate(im_part(n),iorder(n))
|
||||
allocate( S(n,n) )
|
||||
allocate(S_nh_inv_half(n,n))
|
||||
|
||||
|
||||
Aw = A_save
|
||||
call cancel_small_elmts(aw,n,thr_cut)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv += 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
|
||||
|
||||
do while(n_real_eigv.ne.n)
|
||||
iteration += 1
|
||||
print*,'***** iteration = ',iteration
|
||||
if(shift_current.gt.1.d-3)then
|
||||
print*,'shift_current > 1.d-3 !!'
|
||||
print*,'Your matrix intrinsically contains complex eigenvalues'
|
||||
stop
|
||||
endif
|
||||
Aw = A_save
|
||||
! thr_cut = shift_current
|
||||
call cancel_small_elmts(Aw,n,thr_cut)
|
||||
call split_matrix_degen(Aw,n,shift_current)
|
||||
call lapack_diag_non_sym(n,Aw,WR,WI,VL,VR)
|
||||
n_real_eigv = 0
|
||||
do i = 1, n
|
||||
if(dabs(WI(i)).lt.1.d-20)then
|
||||
n_real_eigv+= 1
|
||||
else
|
||||
! print*,'Found an imaginary component to eigenvalue'
|
||||
! print*,'Re(i) + Im(i)',WR(i),WI(i)
|
||||
endif
|
||||
enddo
|
||||
if(n_real_eigv.ne.n)then
|
||||
do i = 1, n
|
||||
im_part(i) = -dabs(WI(i))
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(im_part, iorder, n)
|
||||
shift_current = max(10.d0 * dabs(im_part(1)),shift_current*10.d0)
|
||||
print*,'Largest imaginary part found in eigenvalues = ',im_part(1)
|
||||
print*,'Splitting the degeneracies by ',shift_current
|
||||
else
|
||||
print*,'All eigenvalues are real !'
|
||||
endif
|
||||
enddo
|
||||
!!!!!!!!!!!!!!!! SORTING THE EIGENVALUES
|
||||
do i = 1, n
|
||||
eigval(i) = WR(i)
|
||||
iorder(i) = i
|
||||
enddo
|
||||
call dsort(eigval,iorder,n)
|
||||
do i = 1, n
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
reigvec_tmp(:,i) = VR(:,iorder(i))
|
||||
leigvec_tmp(:,i) = Vl(:,iorder(i))
|
||||
enddo
|
||||
|
||||
!!! ONCE ALL EIGENVALUES ARE REAL ::: CHECK BI-ORTHONORMALITY
|
||||
! check bi-orthogonality
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print *, ' '
|
||||
print *, ' bi-orthogonality: not imposed yet'
|
||||
print *, ' '
|
||||
print *, ' '
|
||||
print *, ' Using impose_unique_biorthog_degen_eigvec'
|
||||
print *, ' '
|
||||
! bi-orthonormalization using orthogonalization of left, right and then QR between left and right
|
||||
call impose_unique_biorthog_degen_eigvec(n, eigval, mo_coef, leigvec_tmp, reigvec_tmp)
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print*,'accu_nd = ',accu_nd
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half,complex_root)
|
||||
if(complex_root)then
|
||||
print*,'S^{-1/2} does not exits, using QR bi-orthogonalization'
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
|
||||
else
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
endif
|
||||
endif
|
||||
call check_biorthog(n, n, leigvec_tmp, reigvec_tmp, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'New vectors not bi-orthonormals at ',accu_nd
|
||||
print*,'Must be a deep problem ...'
|
||||
stop
|
||||
endif
|
||||
endif
|
||||
|
||||
!! EIGENVECTORS SORTED AND BI-ORTHONORMAL
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
VR(iorder_origin(j),i) = reigvec_tmp(j,i)
|
||||
VL(iorder_origin(j),i) = leigvec_tmp(j,i)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
!! RECOMPUTING THE EIGENVALUES
|
||||
eigval = 0.d0
|
||||
do i = 1, n
|
||||
iorder(i) = i
|
||||
accu = 0.d0
|
||||
do j = 1, n
|
||||
accu += VL(j,i) * VR(j,i)
|
||||
do k = 1, n
|
||||
eigval(i) += VL(j,i) * A(j,k) * VR(k,i)
|
||||
enddo
|
||||
enddo
|
||||
eigval(i) *= 1.d0/accu
|
||||
! print*,'eigval(i) = ',eigval(i)
|
||||
enddo
|
||||
!! RESORT JUST TO BE SURE
|
||||
call dsort(eigval, iorder, n)
|
||||
do i = 1, n
|
||||
do j = 1, n
|
||||
reigvec(j,i) = VR(j,iorder(i))
|
||||
leigvec(j,i) = VL(j,iorder(i))
|
||||
enddo
|
||||
enddo
|
||||
print*,'Checking for final reigvec/leigvec'
|
||||
shift_current = max(1.d-10,shift_current)
|
||||
print*,'Thr for eigenvectors = ',shift_current
|
||||
call check_EIGVEC(n, n, A, eigval, leigvec, reigvec, shift_current, thr_norm, .false.)
|
||||
call check_biorthog(n, n, leigvec, reigvec, accu_d, accu_nd, S, thresh_biorthog_diag, thresh_biorthog_nondiag, .false.)
|
||||
print *, ' accu_nd bi-orthog = ', accu_nd
|
||||
|
||||
if(accu_nd .lt. thresh_biorthog_nondiag) then
|
||||
print *, ' bi-orthogonality: ok'
|
||||
else
|
||||
print*,'Something went wrong in non_hrmt_diag_split_degen_bi_orthog'
|
||||
print*,'Eigenvectors are not bi orthonormal ..'
|
||||
print*,'accu_nd = ',accu_nd
|
||||
stop
|
||||
endif
|
||||
|
||||
end
|
||||
|
||||
|
1
plugins/local/normal_order_old/NEED
Normal file
1
plugins/local/normal_order_old/NEED
Normal file
@ -0,0 +1 @@
|
||||
tc_scf
|
4
plugins/local/normal_order_old/README.rst
Normal file
4
plugins/local/normal_order_old/README.rst
Normal file
@ -0,0 +1,4 @@
|
||||
================
|
||||
normal_order_old
|
||||
================
|
||||
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user