mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-31 21:23:40 +02:00
This commit is contained in:
commit
fca30b9479
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"
|
bash -c "source quantum_package.rc ; ninja"
|
||||||
|
|
||||||
build.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
|
||||||
|
@ -2,6 +2,9 @@
|
|||||||
executables for Quantum Package. Please use ifort as long as you can, and
|
executables for Quantum Package. Please use ifort as long as you can, and
|
||||||
consider switching to gfortran in the long term.
|
consider switching to gfortran in the long term.
|
||||||
|
|
||||||
|
---
|
||||||
|
|
||||||
|
|
||||||
# Quantum Package 2.2
|
# Quantum Package 2.2
|
||||||
|
|
||||||
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
||||||
|
@ -227,8 +227,8 @@ def write_ezfio(res, filename):
|
|||||||
shell_index += [nshell_tot] * len(b.prim)
|
shell_index += [nshell_tot] * len(b.prim)
|
||||||
|
|
||||||
shell_num = len(ang_mom)
|
shell_num = len(ang_mom)
|
||||||
assert(shell_index[0] = 1)
|
assert(shell_index[0] == 1)
|
||||||
assert(shell_index[-1] = shell_num)
|
assert(shell_index[-1] == shell_num)
|
||||||
|
|
||||||
# ~#~#~#~#~ #
|
# ~#~#~#~#~ #
|
||||||
# W r i t e #
|
# W r i t e #
|
||||||
|
@ -97,7 +97,7 @@ end
|
|||||||
|
|
||||||
def get_repositories():
|
def get_repositories():
|
||||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
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)
|
return sorted(l_result)
|
||||||
|
|
||||||
|
|
||||||
|
@ -83,6 +83,7 @@ def main(arguments):
|
|||||||
elif charge <= 118: n_frozen += 43
|
elif charge <= 118: n_frozen += 43
|
||||||
|
|
||||||
elif arguments["--small"]:
|
elif arguments["--small"]:
|
||||||
|
for charge in ezfio.nuclei_nucl_charge:
|
||||||
if charge <= 4: pass
|
if charge <= 4: pass
|
||||||
elif charge <= 18: n_frozen += 1
|
elif charge <= 18: n_frozen += 1
|
||||||
elif charge <= 36: n_frozen += 5
|
elif charge <= 36: n_frozen += 5
|
||||||
|
10
configure
vendored
10
configure
vendored
@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
|
|||||||
unset CC
|
unset CC
|
||||||
unset CCXX
|
unset CCXX
|
||||||
|
|
||||||
TREXIO_VERSION=2.3.2
|
TREXIO_VERSION=2.4.2
|
||||||
|
|
||||||
# Force GCC instead of ICC for dependencies
|
# Force GCC instead of ICC for dependencies
|
||||||
export CC=gcc
|
export CC=gcc
|
||||||
@ -219,7 +219,7 @@ EOF
|
|||||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||||
cd trexio-${VERSION}
|
cd trexio-${VERSION}
|
||||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
||||||
make -j 8 && make -j 8 check && make -j 8 install
|
(make -j 8 || make) && make check && make -j 8 install
|
||||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
||||||
mv ninja "\${QP_ROOT}"/bin/
|
mv ninja "\${QP_ROOT}"/bin/
|
||||||
EOF
|
EOF
|
||||||
@ -233,7 +233,7 @@ EOF
|
|||||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
||||||
cd trexio-${VERSION}
|
cd trexio-${VERSION}
|
||||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
./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
|
EOF
|
||||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
elif [[ ${PACKAGE} = qmckl ]] ; then
|
||||||
|
|
||||||
@ -245,7 +245,7 @@ EOF
|
|||||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||||
cd qmckl-${VERSION}
|
cd qmckl-${VERSION}
|
||||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
./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
|
EOF
|
||||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
||||||
|
|
||||||
@ -257,7 +257,7 @@ EOF
|
|||||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
||||||
cd qmckl-${VERSION}
|
cd qmckl-${VERSION}
|
||||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
./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
|
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
|
or use `IRPF90`_ and define
|
||||||
_IRPF90: http://irpf90.ups-tlse.fr
|
_IRPF90: http://irpf90.ups-tlse.fr
|
||||||
somewhere
|
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
|
format
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
sphinxcontrib-bibtex==0.4.0
|
sphinxcontrib-bibtex
|
||||||
sphinx-rtd-theme==0.4.2
|
sphinx-rtd-theme
|
||||||
|
@ -18,27 +18,27 @@ Emmanuel Giner
|
|||||||
| emmanuel.giner@lct.jussieu.fr
|
| 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):
|
The following people have contributed to this project (by alphabetical order):
|
||||||
|
|
||||||
|
* Abdallah Ammar
|
||||||
|
* Thomas Applencourt
|
||||||
* Roland Assaraf
|
* Roland Assaraf
|
||||||
* Pierrette Barbaresco
|
* Pierrette Barbaresco
|
||||||
* Anouar Benali
|
* Anouar Benali
|
||||||
* Chandler Bennet
|
* Chandler Bennet
|
||||||
* Michel Caffarel
|
* Michel Caffarel
|
||||||
|
* Vijay Gopal Chilkuri
|
||||||
|
* Yann Damour
|
||||||
* Grégoire David
|
* Grégoire David
|
||||||
|
* Amanda Dumi
|
||||||
* Anthony Ferté
|
* Anthony Ferté
|
||||||
* Madeline Galbraith
|
* Madeline Galbraith
|
||||||
* Yann Garniron
|
* Yann Garniron
|
||||||
* Kevin Gasperich
|
* Kevin Gasperich
|
||||||
|
* Fabris Kossoski
|
||||||
* Pierre-François Loos
|
* Pierre-François Loos
|
||||||
* Jean-Paul Malrieu
|
* Jean-Paul Malrieu
|
||||||
|
* Antoine Marie
|
||||||
* Barry Moore
|
* Barry Moore
|
||||||
* Julien Paquier
|
* Julien Paquier
|
||||||
* Barthélémy Pradines
|
* Barthélémy Pradines
|
||||||
@ -46,9 +46,11 @@ The following people have contributed to this project (by alphabetical order):
|
|||||||
* Nicolas Renon
|
* Nicolas Renon
|
||||||
* Lorenzo Tenti
|
* Lorenzo Tenti
|
||||||
* Julien Toulouse
|
* Julien Toulouse
|
||||||
|
* Diata Traoré
|
||||||
* Mikaël Véril
|
* 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.
|
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", "----------------", ""]
|
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||||
config_file = configparser.ConfigParser()
|
config_file = configparser.ConfigParser()
|
||||||
with open(EZFIO, 'r') as f:
|
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():
|
for section in config_file.sections():
|
||||||
doc = config_file.get(section, "doc")
|
doc = config_file.get(section, "doc")
|
||||||
doc = " " + doc.replace("\n", "\n\n ")+"\n"
|
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.
|
# This is also used if you do content translation via gettext catalogs.
|
||||||
# Usually you set "language" from the command line for these cases.
|
# 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
|
# List of patterns, relative to source directory, that match files and
|
||||||
# directories to ignore when looking for source files.
|
# directories to ignore when looking for source files.
|
||||||
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
|
|||||||
|
|
||||||
# -- Extension configuration -------------------------------------------------
|
# -- Extension configuration -------------------------------------------------
|
||||||
|
|
||||||
|
bibtex_bibfiles = [ "references.bib" ]
|
||||||
|
|
||||||
|
@ -39,9 +39,10 @@
|
|||||||
programmers_guide/programming
|
programmers_guide/programming
|
||||||
programmers_guide/ezfio
|
programmers_guide/ezfio
|
||||||
programmers_guide/plugins
|
programmers_guide/plugins
|
||||||
|
programmers_guide/plugins_tuto_intro
|
||||||
|
programmers_guide/plugins_tuto_I
|
||||||
programmers_guide/new_ks
|
programmers_guide/new_ks
|
||||||
programmers_guide/index
|
programmers_guide/index
|
||||||
programmers_guide/plugins
|
|
||||||
|
|
||||||
|
|
||||||
.. toctree::
|
.. toctree::
|
||||||
@ -52,5 +53,6 @@
|
|||||||
appendix/benchmarks
|
appendix/benchmarks
|
||||||
appendix/license
|
appendix/license
|
||||||
appendix/contributors
|
appendix/contributors
|
||||||
|
appendix/references
|
||||||
|
|
||||||
|
|
||||||
|
@ -19,7 +19,7 @@ especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_qu
|
|||||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||||
to use optimized selected configuration interaction |sCI| based on the
|
to use optimized selected configuration interaction |sCI| based on the
|
||||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
|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`).
|
|FCI| quality for relatively large systems.
|
||||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||||
|
|
||||||
|
|
||||||
|
@ -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
|
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
|
Providers
|
||||||
---------
|
---------
|
||||||
@ -122,6 +187,8 @@ Providers
|
|||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`final_weight_at_r`
|
* :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:data:`grid_points_per_atom`
|
||||||
|
|
||||||
|
|
||||||
@ -156,6 +223,66 @@ Providers
|
|||||||
* :c:data:`grid_points_per_atom`
|
* :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
|
.. c:var:: dr_radial_integral
|
||||||
|
|
||||||
|
|
||||||
@ -223,6 +350,11 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
: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_grad_in_r_array`
|
||||||
* :c:data:`aos_in_r_array`
|
* :c:data:`aos_in_r_array`
|
||||||
* :c:data:`aos_lapl_in_r_array`
|
* :c:data:`aos_lapl_in_r_array`
|
||||||
@ -241,11 +373,60 @@ Providers
|
|||||||
* :c:data:`energy_x_pbe`
|
* :c:data:`energy_x_pbe`
|
||||||
* :c:data:`energy_x_sr_lda`
|
* :c:data:`energy_x_sr_lda`
|
||||||
* :c:data:`energy_x_sr_pbe`
|
* :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`
|
||||||
* :c:data:`mos_in_r_array_omp`
|
* :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: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
|
.. c:var:: final_grid_points_per_atom
|
||||||
|
|
||||||
|
|
||||||
@ -272,12 +453,28 @@ Providers
|
|||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
* :c:data:`thresh_grid`
|
* :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::
|
.. hlist::
|
||||||
:columns: 3
|
: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
|
.. c:var:: final_weight_at_r
|
||||||
@ -304,6 +501,8 @@ Providers
|
|||||||
* :c:data:`m_knowles`
|
* :c:data:`m_knowles`
|
||||||
* :c:data:`n_points_radial_grid`
|
* :c:data:`n_points_radial_grid`
|
||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
|
* :c:data:`r_gill`
|
||||||
|
* :c:data:`rad_grid_type`
|
||||||
* :c:data:`weight_at_r`
|
* :c:data:`weight_at_r`
|
||||||
|
|
||||||
Needed by:
|
Needed by:
|
||||||
@ -317,6 +516,43 @@ Providers
|
|||||||
* :c:data:`n_pts_per_atom`
|
* :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
|
.. c:var:: final_weight_at_r_vector
|
||||||
|
|
||||||
|
|
||||||
@ -355,6 +591,11 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
: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_grad_in_r_array`
|
||||||
* :c:data:`aos_in_r_array`
|
* :c:data:`aos_in_r_array`
|
||||||
* :c:data:`aos_lapl_in_r_array`
|
* :c:data:`aos_lapl_in_r_array`
|
||||||
@ -373,11 +614,60 @@ Providers
|
|||||||
* :c:data:`energy_x_pbe`
|
* :c:data:`energy_x_pbe`
|
||||||
* :c:data:`energy_x_sr_lda`
|
* :c:data:`energy_x_sr_lda`
|
||||||
* :c:data:`energy_x_sr_pbe`
|
* :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`
|
||||||
* :c:data:`mos_in_r_array_omp`
|
* :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: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
|
.. c:var:: final_weight_at_r_vector_per_atom
|
||||||
|
|
||||||
|
|
||||||
@ -404,12 +694,6 @@ Providers
|
|||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
* :c:data:`thresh_grid`
|
* :c:data:`thresh_grid`
|
||||||
|
|
||||||
Needed by:
|
|
||||||
|
|
||||||
.. hlist::
|
|
||||||
:columns: 3
|
|
||||||
|
|
||||||
* :c:data:`aos_in_r_array_per_atom`
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: grid_atomic_number
|
.. c:var:: grid_atomic_number
|
||||||
@ -438,9 +722,77 @@ Providers
|
|||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`final_weight_at_r`
|
* :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: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
|
.. c:var:: grid_points_per_atom
|
||||||
|
|
||||||
|
|
||||||
@ -466,6 +818,8 @@ Providers
|
|||||||
* :c:data:`n_points_radial_grid`
|
* :c:data:`n_points_radial_grid`
|
||||||
* :c:data:`nucl_coord`
|
* :c:data:`nucl_coord`
|
||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
|
* :c:data:`r_gill`
|
||||||
|
* :c:data:`rad_grid_type`
|
||||||
|
|
||||||
Needed by:
|
Needed by:
|
||||||
|
|
||||||
@ -544,6 +898,11 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
: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_grad_in_r_array`
|
||||||
* :c:data:`aos_in_r_array`
|
* :c:data:`aos_in_r_array`
|
||||||
* :c:data:`aos_lapl_in_r_array`
|
* :c:data:`aos_lapl_in_r_array`
|
||||||
@ -562,11 +921,101 @@ Providers
|
|||||||
* :c:data:`energy_x_pbe`
|
* :c:data:`energy_x_pbe`
|
||||||
* :c:data:`energy_x_sr_lda`
|
* :c:data:`energy_x_sr_lda`
|
||||||
* :c:data:`energy_x_sr_pbe`
|
* :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`
|
||||||
* :c:data:`mos_in_r_array_omp`
|
* :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: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
|
.. c:var:: index_final_points_per_atom
|
||||||
|
|
||||||
|
|
||||||
@ -593,12 +1042,6 @@ Providers
|
|||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
* :c:data:`thresh_grid`
|
* :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
|
.. c:var:: index_final_points_per_atom_reverse
|
||||||
@ -627,12 +1070,6 @@ Providers
|
|||||||
* :c:data:`nucl_num`
|
* :c:data:`nucl_num`
|
||||||
* :c:data:`thresh_grid`
|
* :c:data:`thresh_grid`
|
||||||
|
|
||||||
Needed by:
|
|
||||||
|
|
||||||
.. hlist::
|
|
||||||
:columns: 3
|
|
||||||
|
|
||||||
* :c:data:`aos_in_r_array_per_atom`
|
|
||||||
|
|
||||||
|
|
||||||
.. c:var:: index_final_points_reverse
|
.. c:var:: index_final_points_reverse
|
||||||
@ -673,6 +1110,11 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
: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_grad_in_r_array`
|
||||||
* :c:data:`aos_in_r_array`
|
* :c:data:`aos_in_r_array`
|
||||||
* :c:data:`aos_lapl_in_r_array`
|
* :c:data:`aos_lapl_in_r_array`
|
||||||
@ -691,8 +1133,16 @@ Providers
|
|||||||
* :c:data:`energy_x_pbe`
|
* :c:data:`energy_x_pbe`
|
||||||
* :c:data:`energy_x_sr_lda`
|
* :c:data:`energy_x_sr_lda`
|
||||||
* :c:data:`energy_x_sr_pbe`
|
* :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`
|
||||||
* :c:data:`mos_in_r_array_omp`
|
* :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:data:`one_e_dm_and_grad_alpha_in_r`
|
||||||
|
|
||||||
|
|
||||||
@ -714,9 +1164,148 @@ Providers
|
|||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`final_weight_at_r`
|
* :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: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
|
.. c:var:: n_points_final_grid
|
||||||
|
|
||||||
|
|
||||||
@ -744,9 +1333,17 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
|
* :c:data:`act_mos_in_r_array`
|
||||||
* :c:data:`alpha_dens_kin_in_r`
|
* :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`
|
||||||
* :c:data:`aos_grad_in_r_array_transp`
|
* :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`
|
||||||
* :c:data:`aos_in_r_array_transp`
|
* :c:data:`aos_in_r_array_transp`
|
||||||
* :c:data:`aos_lapl_in_r_array`
|
* :c:data:`aos_lapl_in_r_array`
|
||||||
@ -759,6 +1356,14 @@ Providers
|
|||||||
* :c:data:`aos_vxc_alpha_lda_w`
|
* :c:data:`aos_vxc_alpha_lda_w`
|
||||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||||
* :c:data:`aos_vxc_alpha_sr_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:`elec_beta_num_grid_becke`
|
||||||
* :c:data:`energy_c_lda`
|
* :c:data:`energy_c_lda`
|
||||||
* :c:data:`energy_c_sr_lda`
|
* :c:data:`energy_c_sr_lda`
|
||||||
@ -766,14 +1371,39 @@ Providers
|
|||||||
* :c:data:`energy_x_pbe`
|
* :c:data:`energy_x_pbe`
|
||||||
* :c:data:`energy_x_sr_lda`
|
* :c:data:`energy_x_sr_lda`
|
||||||
* :c:data:`energy_x_sr_pbe`
|
* :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`
|
||||||
|
* :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:`kinetic_density_generalized`
|
||||||
|
* :c:data:`mo_grad_ints`
|
||||||
* :c:data:`mos_grad_in_r_array`
|
* :c:data:`mos_grad_in_r_array`
|
||||||
* :c:data:`mos_grad_in_r_array_tranp`
|
* :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`
|
||||||
* :c:data:`mos_in_r_array_omp`
|
* :c:data:`mos_in_r_array_omp`
|
||||||
* :c:data:`mos_in_r_array_transp`
|
* :c:data:`mos_in_r_array_transp`
|
||||||
* :c:data:`mos_lapl_in_r_array`
|
* :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:`one_e_dm_and_grad_alpha_in_r`
|
||||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||||
* :c:data:`pot_grad_x_alpha_ao_sr_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_x_alpha_ao_sr_lda`
|
||||||
* :c:data:`potential_xc_alpha_ao_lda`
|
* :c:data:`potential_xc_alpha_ao_lda`
|
||||||
* :c:data:`potential_xc_alpha_ao_sr_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
|
.. c:var:: n_points_grid_per_atom
|
||||||
@ -928,7 +1560,6 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`aos_in_r_array_per_atom`
|
|
||||||
* :c:data:`final_grid_points_per_atom`
|
* :c:data:`final_grid_points_per_atom`
|
||||||
|
|
||||||
|
|
||||||
@ -960,10 +1591,31 @@ Providers
|
|||||||
.. hlist::
|
.. hlist::
|
||||||
:columns: 3
|
:columns: 3
|
||||||
|
|
||||||
* :c:data:`aos_in_r_array_per_atom`
|
|
||||||
* :c:data:`final_grid_points_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
|
.. c:var:: weight_at_r
|
||||||
|
|
||||||
|
|
||||||
@ -1001,6 +1653,43 @@ Providers
|
|||||||
* :c:data:`final_weight_at_r`
|
* :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
|
.. c:var:: weights_angular_points
|
||||||
|
|
||||||
|
|
||||||
@ -1032,6 +1721,37 @@ Providers
|
|||||||
* :c:data:`grid_points_per_atom`
|
* :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
|
Subroutines / functions
|
||||||
-----------------------
|
-----------------------
|
||||||
@ -1043,7 +1763,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
.. code:: fortran
|
.. 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))
|
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||||
@ -1067,7 +1787,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
.. code:: fortran
|
.. 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
|
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||||
@ -1118,7 +1838,7 @@ Subroutines / functions
|
|||||||
|
|
||||||
.. code:: fortran
|
.. 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 :
|
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
|
* 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|
|
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||||
* Diagonalizes |H| in the enlarged internal space
|
* 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`
|
or deterministically, depending on :option:`perturbation do_pt2`
|
||||||
* Extrapolates the variational energy by fitting
|
* Extrapolates the variational energy by fitting
|
||||||
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
|
: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},
|
||||||
|
title = {{Optimization of Large Determinant Expansions in Quantum Monte Carlo}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {18},
|
||||||
|
number = {9},
|
||||||
|
pages = {5325--5336},
|
||||||
|
year = {2022},
|
||||||
|
month = sep,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.2c00556}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Monino_2022,
|
||||||
|
author = {Monino, Enzo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{Reference Energies for Cyclobutadiene: Automerization and Excited States}},
|
||||||
|
journal = {J. Phys. Chem. A},
|
||||||
|
volume = {126},
|
||||||
|
number = {28},
|
||||||
|
pages = {4664--4679},
|
||||||
|
year = {2022},
|
||||||
|
month = jul,
|
||||||
|
issn = {1089-5639},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jpca.2c02480}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Cuzzocrea_2022,
|
||||||
|
author = {Cuzzocrea, Alice and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
|
||||||
|
title = {{Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {18},
|
||||||
|
number = {2},
|
||||||
|
pages = {1089--1095},
|
||||||
|
year = {2022},
|
||||||
|
month = feb,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.1c01162}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Damour_2021,
|
||||||
|
author = {Damour, Yann and V{\'{e}}ril, Micka{\"{e}}l and Kossoski, F{\'{a}}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {155},
|
||||||
|
number = {13},
|
||||||
|
year = {2021},
|
||||||
|
month = oct,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/5.0065314}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Veril_2021,
|
||||||
|
author = {V{\'{e}}ril, Micka{\"{e}}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{QUESTDB: A database of highly accurate excitation energies for the electronic structure community}},
|
||||||
|
journal = {WIREs Comput. Mol. Sci.},
|
||||||
|
volume = {11},
|
||||||
|
number = {5},
|
||||||
|
pages = {e1517},
|
||||||
|
year = {2021},
|
||||||
|
month = sep,
|
||||||
|
issn = {1759-0876},
|
||||||
|
publisher = {John Wiley {\&} Sons, Ltd},
|
||||||
|
doi = {10.1002/wcms.1517}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Kossoski_2021,
|
||||||
|
author = {Kossoski, F{\'{a}}bris and Marie, Antoine and Scemama, Anthony and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {17},
|
||||||
|
number = {8},
|
||||||
|
pages = {4756--4768},
|
||||||
|
year = {2021},
|
||||||
|
month = aug,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.1c00348}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Dash_2021,
|
||||||
|
author = {Dash, Monika and Moroni, Saverio and Filippi, Claudia and Scemama, Anthony},
|
||||||
|
title = {{Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {17},
|
||||||
|
number = {6},
|
||||||
|
pages = {3426--3434},
|
||||||
|
year = {2021},
|
||||||
|
month = jun,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.1c00212}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2020,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
|
||||||
|
title = {{A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {16},
|
||||||
|
number = {3},
|
||||||
|
pages = {1711--1741},
|
||||||
|
year = {2020},
|
||||||
|
month = mar,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.9b01216}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2020.2,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
|
||||||
|
title = {{Density-Based Basis-Set Incompleteness Correction for GW Methods}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {16},
|
||||||
|
number = {2},
|
||||||
|
pages = {1018--1028},
|
||||||
|
year = {2020},
|
||||||
|
month = feb,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.9b01067}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2020.3,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Jacquemin, Denis},
|
||||||
|
title = {{The Quest for Highly Accurate Excitation Energies: A Computational Perspective}},
|
||||||
|
journal = {J. Phys. Chem. Lett.},
|
||||||
|
volume = {11},
|
||||||
|
number = {6},
|
||||||
|
pages = {2374--2383},
|
||||||
|
year = {2020},
|
||||||
|
month = mar,
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jpclett.0c00014}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Giner_2020,
|
||||||
|
author = {Giner, Emmanuel and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Toulouse, Julien},
|
||||||
|
title = {{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {152},
|
||||||
|
number = {17},
|
||||||
|
year = {2020},
|
||||||
|
month = may,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/5.0002892}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2020.4,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
|
||||||
|
title = {{Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {16},
|
||||||
|
number = {6},
|
||||||
|
pages = {3720--3736},
|
||||||
|
year = {2020},
|
||||||
|
month = jun,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.0c00227}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Benali_2020,
|
||||||
|
author = {Benali, Anouar and Gasperich, Kevin and Jordan, Kenneth D. and Applencourt, Thomas and Luo, Ye and Bennett, M. Chandler and Krogel, Jaron T. and Shulenburger, Luke and Kent, Paul R. C. and Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Caffarel, Michel},
|
||||||
|
title = {{Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids{\textemdash}A case study in diamond}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {153},
|
||||||
|
number = {18},
|
||||||
|
year = {2020},
|
||||||
|
month = nov,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/5.0021036}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Scemama_2020,
|
||||||
|
author = {Scemama, Anthony and Giner, Emmanuel and Benali, Anouar and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{Taming the fixed-node error in diffusion Monte Carlo via range separation}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {153},
|
||||||
|
number = {17},
|
||||||
|
year = {2020},
|
||||||
|
month = nov,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/5.0026324}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2020.5,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Damour, Yann and Scemama, Anthony},
|
||||||
|
title = {{The performance of CIPSI on the ground state electronic energy of benzene}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {153},
|
||||||
|
number = {17},
|
||||||
|
year = {2020},
|
||||||
|
month = nov,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/5.0027617}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2019,
|
||||||
|
author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel},
|
||||||
|
title = {{A Density-Based Basis-Set Correction for Wave Function Theory}},
|
||||||
|
journal = {J. Phys. Chem. Lett.},
|
||||||
|
volume = {10},
|
||||||
|
number = {11},
|
||||||
|
pages = {2931--2937},
|
||||||
|
year = {2019},
|
||||||
|
month = jun,
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jpclett.9b01176}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Dash_2019,
|
||||||
|
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
|
||||||
|
title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {15},
|
||||||
|
number = {9},
|
||||||
|
pages = {4896--4906},
|
||||||
|
year = {2019},
|
||||||
|
month = sep,
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.9b00476}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Burton2019May,
|
||||||
|
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
|
||||||
|
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
|
||||||
|
journal = {arXiv},
|
||||||
|
year = {2019},
|
||||||
|
month = {May},
|
||||||
|
eprint = {1905.02626},
|
||||||
|
url = {https://arxiv.org/abs/1905.02626}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@article{Giner_2019,
|
||||||
|
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
|
||||||
|
title = {{Chemically accurate excitation energies with small basis sets}},
|
||||||
|
journal = {J. Chem. Phys.},
|
||||||
|
volume = {151},
|
||||||
|
number = {14},
|
||||||
|
year = {2019},
|
||||||
|
month = oct,
|
||||||
|
issn = {0021-9606},
|
||||||
|
publisher = {AIP Publishing},
|
||||||
|
doi = {10.1063/1.5122976}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@article{Garniron_2019,
|
||||||
|
doi = {10.1021/acs.jctc.9b00176},
|
||||||
|
url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
|
||||||
|
year = 2019,
|
||||||
|
month = {may},
|
||||||
|
publisher = {American Chemical Society ({ACS})},
|
||||||
|
author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
|
||||||
|
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
|
||||||
|
journal = {Journal of Chemical Theory and Computation}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Scemama_2019,
|
||||||
|
doi = {10.1016/j.rechem.2019.100002},
|
||||||
|
url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
|
||||||
|
year = 2019,
|
||||||
|
month = {may},
|
||||||
|
publisher = {Elsevier {BV}},
|
||||||
|
pages = {100002},
|
||||||
|
author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
|
||||||
|
title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
|
||||||
|
journal = {Results in Chemistry}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@article{Applencourt2018Dec,
|
||||||
|
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
|
||||||
|
title = {{Spin adaptation with determinant-based selected configuration interaction}},
|
||||||
|
journal = {arXiv},
|
||||||
|
year = {2018},
|
||||||
|
month = {Dec},
|
||||||
|
eprint = {1812.06902},
|
||||||
|
url = {https://arxiv.org/abs/1812.06902}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos2019Mar,
|
||||||
|
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
|
||||||
|
title = {{Reference Energies for Double Excitations}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {15},
|
||||||
|
number = {3},
|
||||||
|
pages = {1939--1956},
|
||||||
|
year = {2019},
|
||||||
|
month = {Mar},
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.8b01205}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{PinedaFlores2019Feb,
|
||||||
|
author = {Pineda Flores, Sergio and Neuscamman, Eric},
|
||||||
|
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
|
||||||
|
journal = {J. Phys. Chem. A},
|
||||||
|
volume = {123},
|
||||||
|
number = {8},
|
||||||
|
pages = {1487--1497},
|
||||||
|
year = {2019},
|
||||||
|
month = {Feb},
|
||||||
|
issn = {1089-5639},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jpca.8b10671}
|
||||||
|
}
|
||||||
|
|
||||||
|
@phdthesis{yann_garniron_2019_2558127,
|
||||||
|
author = {Yann Garniron},
|
||||||
|
title = {{Development and parallel implementation of
|
||||||
|
selected configuration interaction methods}},
|
||||||
|
school = {Université de Toulouse},
|
||||||
|
year = 2019,
|
||||||
|
month = feb,
|
||||||
|
doi = {10.5281/zenodo.2558127},
|
||||||
|
url = {https://doi.org/10.5281/zenodo.2558127}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Giner_2018,
|
||||||
|
doi = {10.1063/1.5052714},
|
||||||
|
url = {https://doi.org/10.1063%2F1.5052714},
|
||||||
|
year = 2018,
|
||||||
|
month = {nov},
|
||||||
|
publisher = {{AIP} Publishing},
|
||||||
|
volume = {149},
|
||||||
|
number = {19},
|
||||||
|
pages = {194301},
|
||||||
|
author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
|
||||||
|
title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
|
||||||
|
journal = {The Journal of Chemical Physics}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
@article{Giner2018Oct,
|
||||||
|
author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
|
||||||
|
title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
year = {2018},
|
||||||
|
month = {Oct},
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.8b00591}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Loos_2018,
|
||||||
|
doi = {10.1021/acs.jctc.8b00406},
|
||||||
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
|
||||||
|
year = 2018,
|
||||||
|
month = {jul},
|
||||||
|
publisher = {American Chemical Society ({ACS})},
|
||||||
|
volume = {14},
|
||||||
|
number = {8},
|
||||||
|
pages = {4360--4379},
|
||||||
|
author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
|
||||||
|
title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
|
||||||
|
journal = {Journal of Chemical Theory and Computation}
|
||||||
|
}
|
||||||
|
@article{Scemama_2018,
|
||||||
|
doi = {10.1021/acs.jctc.7b01250},
|
||||||
|
url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
|
||||||
|
year = 2018,
|
||||||
|
month = {jan},
|
||||||
|
publisher = {American Chemical Society ({ACS})},
|
||||||
|
volume = {14},
|
||||||
|
number = {3},
|
||||||
|
pages = {1395--1402},
|
||||||
|
author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
||||||
|
title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
|
||||||
|
journal = {Journal of Chemical Theory and Computation}
|
||||||
|
}
|
||||||
|
@article{Scemama_2018.2,
|
||||||
|
doi = {10.1063/1.5041327},
|
||||||
|
url = {https://doi.org/10.1063%2F1.5041327},
|
||||||
|
year = 2018,
|
||||||
|
month = {jul},
|
||||||
|
publisher = {{AIP} Publishing},
|
||||||
|
volume = {149},
|
||||||
|
number = {3},
|
||||||
|
pages = {034108},
|
||||||
|
author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
|
||||||
|
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
|
||||||
|
journal = {The Journal of Chemical Physics}
|
||||||
|
}
|
||||||
|
@article{Dash_2018,
|
||||||
|
doi = {10.1021/acs.jctc.8b00393},
|
||||||
|
url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
|
||||||
|
year = 2018,
|
||||||
|
month = {jun},
|
||||||
|
publisher = {American Chemical Society ({ACS})},
|
||||||
|
volume = {14},
|
||||||
|
number = {8},
|
||||||
|
pages = {4176--4182},
|
||||||
|
author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
|
||||||
|
title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
|
||||||
|
journal = {Journal of Chemical Theory and Computation}
|
||||||
|
}
|
||||||
|
@article{Garniron_2018,
|
||||||
|
doi = {10.1063/1.5044503},
|
||||||
|
url = {https://doi.org/10.1063%2F1.5044503},
|
||||||
|
year = 2018,
|
||||||
|
month = {aug},
|
||||||
|
publisher = {{AIP} Publishing},
|
||||||
|
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}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -22,10 +22,15 @@ let of_string ~units s =
|
|||||||
}
|
}
|
||||||
| [ name; x; y; z ] ->
|
| [ name; x; y; z ] ->
|
||||||
let e = Element.of_string name in
|
let e = Element.of_string name in
|
||||||
|
begin
|
||||||
|
try
|
||||||
{ element = e ;
|
{ element = e ;
|
||||||
charge = Element.to_charge e;
|
charge = Element.to_charge e;
|
||||||
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
|
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)
|
| _ -> raise (AtomError s)
|
||||||
|
|
||||||
|
|
||||||
|
@ -142,13 +142,21 @@ let of_xyz_string
|
|||||||
result
|
result
|
||||||
|
|
||||||
|
|
||||||
|
let regexp_r = Str.regexp {|
|}
|
||||||
|
let regexp_t = Str.regexp {| |}
|
||||||
|
|
||||||
|
|
||||||
let of_xyz_file
|
let of_xyz_file
|
||||||
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
|
||||||
?(units=Units.Angstrom)
|
?(units=Units.Angstrom)
|
||||||
filename =
|
filename =
|
||||||
let lines =
|
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 ->
|
| natoms :: title :: rest ->
|
||||||
let natoms =
|
let natoms =
|
||||||
try
|
try
|
||||||
@ -173,6 +181,8 @@ let of_zmt_file
|
|||||||
?(units=Units.Angstrom)
|
?(units=Units.Angstrom)
|
||||||
filename =
|
filename =
|
||||||
Io_ext.read_all filename
|
Io_ext.read_all filename
|
||||||
|
|> Str.global_replace regexp_r ""
|
||||||
|
|> Str.global_replace regexp_t " "
|
||||||
|> Zmatrix.of_string
|
|> Zmatrix.of_string
|
||||||
|> Zmatrix.to_xyz_string
|
|> Zmatrix.to_xyz_string
|
||||||
|> of_xyz_string ~charge ~multiplicity ~units
|
|> of_xyz_string ~charge ~multiplicity ~units
|
||||||
|
@ -24,7 +24,9 @@ let of_string ~units s =
|
|||||||
let l = s
|
let l = s
|
||||||
|> String_ext.split ~on:' '
|
|> String_ext.split ~on:' '
|
||||||
|> List.filter (fun x -> x <> "")
|
|> 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
|
|> Array.of_list
|
||||||
in
|
in
|
||||||
{ x = l.(0) *. f ;
|
{ x = l.(0) *. f ;
|
||||||
|
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
|
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" {
|
@test "LiF RHF" {
|
||||||
qp set_file lif.ezfio
|
qp set_file lif.ezfio
|
||||||
|
@ -322,6 +322,12 @@ END_PROVIDER
|
|||||||
|
|
||||||
BEGIN_PROVIDER [double precision, noL_0e]
|
BEGIN_PROVIDER [double precision, noL_0e]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! < Phi_left | L | Phi_right >
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i, j, k, ipoint
|
integer :: i, j, k, ipoint
|
||||||
double precision :: t0, t1
|
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(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
|
||||||
double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
|
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
|
if(elec_alpha_num .eq. elec_beta_num) then
|
||||||
|
|
||||||
allocate(tmp(elec_beta_num))
|
allocate(tmp(elec_beta_num))
|
||||||
@ -708,11 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
|
|||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call wall_time(t1)
|
|
||||||
print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
|
|
||||||
|
|
||||||
print*, " noL_0e = ", noL_0e
|
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
@ -107,8 +107,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
|||||||
integer :: i, j, ipoint
|
integer :: i, j, ipoint
|
||||||
double precision :: wall0, wall1
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
print *, ' providing int2_grad1_u12_ao_transp ...'
|
!print *, ' providing int2_grad1_u12_ao_transp ...'
|
||||||
call wall_time(wall0)
|
!call wall_time(wall0)
|
||||||
|
|
||||||
if(test_cycle_tc) then
|
if(test_cycle_tc) then
|
||||||
|
|
||||||
@ -142,15 +142,15 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3,
|
|||||||
|
|
||||||
endif
|
endif
|
||||||
|
|
||||||
call wall_time(wall1)
|
!call wall_time(wall1)
|
||||||
print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
|
!print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
|
||||||
call print_memory_usage()
|
!call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
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
|
implicit none
|
||||||
integer :: ipoint
|
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 mo_l_coef mo_r_coef
|
||||||
PROVIDE int2_grad1_u12_ao_transp
|
PROVIDE int2_grad1_u12_ao_transp
|
||||||
|
|
||||||
!print *, ' providing int2_grad1_u12_bimo_transp'
|
!print *, ' providing int2_grad1_u12_bimo_transp ...'
|
||||||
!call wall_time(wall0)
|
!call wall_time(wall0)
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
@ -178,22 +178,24 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num,
|
|||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
!FREE int2_grad1_u12_ao_transp
|
||||||
|
|
||||||
!call wall_time(wall1)
|
!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()
|
!call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
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
|
implicit none
|
||||||
integer :: i, j, ipoint
|
integer :: i, j, ipoint
|
||||||
double precision :: wall0, wall1
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
!call wall_time(wall0)
|
!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 mo_l_coef mo_r_coef
|
||||||
PROVIDE int2_grad1_u12_bimo_transp
|
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
|
FREE int2_grad1_u12_bimo_transp
|
||||||
|
|
||||||
!call wall_time(wall1)
|
!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()
|
!call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
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
|
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
|
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
|
||||||
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
|
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 :: xyz
|
||||||
double precision :: wall0, wall1
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
!print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
|
||||||
call wall_time(wall0)
|
!call wall_time(wall0)
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
@ -300,8 +310,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid,
|
|||||||
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||||
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
|
||||||
|
|
||||||
call wall_time(wall1)
|
!call wall_time(wall1)
|
||||||
print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
!print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -323,8 +333,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
|
|||||||
double precision :: xyz
|
double precision :: xyz
|
||||||
double precision :: wall0, wall1
|
double precision :: wall0, wall1
|
||||||
|
|
||||||
print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
!print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
|
||||||
call wall_time(wall0)
|
!call wall_time(wall0)
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
@ -343,8 +353,8 @@ BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_
|
|||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call wall_time(wall1)
|
!call wall_time(wall1)
|
||||||
print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
!print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
return
|
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)
|
integral = integral + tmp * final_weight_at_r_vector(ipoint)
|
||||||
enddo
|
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
|
integer :: m, n, p, q
|
||||||
|
|
||||||
bi_ortho_mo_ints = 0.d0
|
bi_ortho_mo_ints = 0.d0
|
||||||
do m = 1, ao_num
|
|
||||||
do p = 1, ao_num
|
do p = 1, ao_num
|
||||||
do n = 1, ao_num
|
do m = 1, ao_num
|
||||||
do q = 1, ao_num
|
do q = 1, ao_num
|
||||||
|
do n = 1, ao_num
|
||||||
! p1h1p2h2 l1 l2 r1 r2
|
! 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)
|
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
|
enddo
|
||||||
@ -27,7 +27,7 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
end function bi_ortho_mo_ints
|
end
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
@ -40,16 +40,83 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
|||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
implicit none
|
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 :: 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
|
PROVIDE mo_r_coef mo_l_coef
|
||||||
|
|
||||||
|
if(ao_to_mo_tc_n3) then
|
||||||
|
|
||||||
|
print*, ' memory scale of TC ao -> mo: O(N3) '
|
||||||
|
|
||||||
|
if(.not.read_tc_integ) then
|
||||||
|
stop 'read_tc_integ needs to be set to true'
|
||||||
|
endif
|
||||||
|
|
||||||
|
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))
|
||||||
|
|
||||||
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
|
||||||
|
|
||||||
|
call wall_time(tt1)
|
||||||
|
|
||||||
|
mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
|
||||||
|
do l = 1, ao_num
|
||||||
|
read(11) ao_two_e_tc_tot_tmp(:,:,:)
|
||||||
|
|
||||||
|
do s = 1, mo_num
|
||||||
|
|
||||||
|
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))
|
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 &
|
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 &
|
, 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)
|
, 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))
|
allocate(a1(ao_num,ao_num,mo_num,mo_num))
|
||||||
|
|
||||||
@ -72,6 +139,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
|||||||
|
|
||||||
deallocate(a2)
|
deallocate(a2)
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
|
!allocate(a1(mo_num,ao_num,ao_num,ao_num))
|
||||||
!a1 = 0.d0
|
!a1 = 0.d0
|
||||||
@ -135,6 +203,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
|
|||||||
!enddo
|
!enddo
|
||||||
!deallocate(a1)
|
!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
|
END_PROVIDER
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
@ -176,6 +248,34 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
|
|||||||
|
|
||||||
END_PROVIDER
|
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)]
|
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*,'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*,'And bi orthogonality is off by an average of ',accu_nd
|
||||||
print*,'****************'
|
print*,'****************'
|
||||||
print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
|
!print*,'Overlap matrix betwee mo_l_coef and mo_r_coef '
|
||||||
do i = 1, mo_num
|
!do i = 1, mo_num
|
||||||
write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
|
! write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
|
||||||
enddo
|
!enddo
|
||||||
endif
|
endif
|
||||||
print*,'Average trace of overlap_bi_ortho (should be 1.)'
|
print*,'Average trace of overlap_bi_ortho (should be 1.)'
|
||||||
print*,'accu_d = ',accu_d
|
print*,'accu_d = ',accu_d
|
||||||
|
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
|
||||||
|
|
350
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
Normal file
350
plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f
Normal file
@ -0,0 +1,350 @@
|
|||||||
|
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
|
||||||
|
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)
|
||||||
|
enddo
|
||||||
|
!! <alpha|H|psi>
|
||||||
|
tmp_rowij = 0.d0
|
||||||
|
tmp_rowji = 0.d0
|
||||||
|
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)
|
||||||
|
tmp_rowij = 0.d0
|
||||||
|
tmp_rowij2 = 0.d0
|
||||||
|
tmp_rowji = 0.d0
|
||||||
|
tmp_rowji2 = 0.d0
|
||||||
|
! 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
|
||||||
|
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)
|
||||||
|
enddo
|
||||||
|
!! <alpha|H|psi>
|
||||||
|
tmp_rowij = 0.d0
|
||||||
|
tmp_rowji = 0.d0
|
||||||
|
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)
|
||||||
|
tmp_rowij = 0.d0
|
||||||
|
tmp_rowij2 = 0.d0
|
||||||
|
tmp_rowji = 0.d0
|
||||||
|
tmp_rowji2 = 0.d0
|
||||||
|
! 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)
|
||||||
|
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
|
integer :: bant
|
||||||
bant = 1
|
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
|
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
|
@ -67,6 +67,7 @@ subroutine tc_pt2
|
|||||||
call pt2_alloc(pt2_data_err, 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 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 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
|
end
|
||||||
|
|
||||||
|
@ -636,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
|||||||
negMask(i,2) = not(mask(i,2))
|
negMask(i,2) = not(mask(i,2))
|
||||||
end do
|
end do
|
||||||
|
|
||||||
! print*,'in selection '
|
|
||||||
do i = 1, N_sel
|
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
|
if(interesting(i) < 0) then
|
||||||
stop 'prefetch interesting(i) and det(i)'
|
stop 'prefetch interesting(i) and det(i)'
|
||||||
endif
|
endif
|
||||||
@ -691,12 +688,24 @@ 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)
|
call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
|
||||||
if(nt == 4) then
|
if(nt == 4) then
|
||||||
|
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)))
|
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
|
elseif(nt == 3) then
|
||||||
|
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)))
|
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
|
||||||
|
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
|
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)))
|
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
|
||||||
|
endif
|
||||||
elseif(nt == 4) then
|
elseif(nt == 4) then
|
||||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||||
@ -795,6 +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)
|
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(do_only_cas) then
|
||||||
if( number_of_particles(det) > 0 ) cycle
|
if( number_of_particles(det) > 0 ) cycle
|
||||||
if( number_of_holes(det) > 0 ) cycle
|
if( number_of_holes(det) > 0 ) cycle
|
||||||
@ -882,80 +896,12 @@ 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)
|
call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
|
||||||
do istate = 1,N_states
|
do istate = 1,N_states
|
||||||
delta_E = E0(istate) - Hii + E_shift
|
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)
|
psi_h_alpha = mat_l(istate, p1, p2)
|
||||||
alpha_h_psi = mat_r(istate, p1, p2)
|
alpha_h_psi = mat_r(istate, p1, p2)
|
||||||
endif
|
|
||||||
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
val = 4.d0 * psi_h_alpha * alpha_h_psi
|
||||||
tmp = dsqrt(delta_E * delta_E + val)
|
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) = 0.25 * val / delta_E
|
||||||
! e_pert(istate) = 0.5d0 * (tmp - delta_E)
|
if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
|
||||||
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
|
coef(istate) = e_pert(istate) / psi_h_alpha
|
||||||
else
|
else
|
||||||
coef(istate) = alpha_h_psi / delta_E
|
coef(istate) = alpha_h_psi / delta_E
|
||||||
@ -971,15 +917,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
|
|||||||
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
|
if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
|
||||||
endif
|
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
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
@ -88,6 +88,9 @@ subroutine run_stochastic_cipsi
|
|||||||
call pt2_dealloc(pt2_data_err)
|
call pt2_dealloc(pt2_data_err)
|
||||||
call pt2_alloc(pt2_data, N_states)
|
call pt2_alloc(pt2_data, N_states)
|
||||||
call pt2_alloc(pt2_data_err, N_states)
|
call pt2_alloc(pt2_data_err, N_states)
|
||||||
|
if(transpose_two_e_int)then
|
||||||
|
provide mo_bi_ortho_tc_two_e_transp
|
||||||
|
endif
|
||||||
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,to_select) ! Stochastic PT2 and selection
|
||||||
! stop
|
! stop
|
||||||
|
|
||||||
|
@ -13,6 +13,8 @@ program tc_pt2_prog
|
|||||||
|
|
||||||
pruning = -1.d0
|
pruning = -1.d0
|
||||||
touch pruning
|
touch pruning
|
||||||
|
read_wf = .True.
|
||||||
|
touch read_wf
|
||||||
|
|
||||||
! pt2_relative_error = 0.01d0
|
! pt2_relative_error = 0.01d0
|
||||||
! touch pt2_relative_error
|
! 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
|
@ -3,7 +3,7 @@ To localize the MOs:
|
|||||||
```
|
```
|
||||||
qp run localization
|
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:
|
the orbitales in the following classes:
|
||||||
- Core -> Core
|
- Core -> Core
|
||||||
- Active, doubly occupied -> Inactive
|
- Active, doubly occupied -> Inactive
|
||||||
|
@ -3,3 +3,4 @@ hamiltonian
|
|||||||
jastrow
|
jastrow
|
||||||
ao_tc_eff_map
|
ao_tc_eff_map
|
||||||
bi_ortho_mos
|
bi_ortho_mos
|
||||||
|
trexio
|
||||||
|
@ -31,24 +31,63 @@ subroutine print_aos()
|
|||||||
integer :: i, ipoint
|
integer :: i, ipoint
|
||||||
double precision :: r(3)
|
double precision :: r(3)
|
||||||
double precision :: ao_val, ao_der(3), ao_lap
|
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
|
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
|
do ipoint = 1, n_points_final_grid
|
||||||
r(:) = final_grid_points(:,ipoint)
|
r(:) = final_grid_points(:,ipoint)
|
||||||
print*, r
|
write(1000, '(3(f15.7, 3X))') r
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
double precision :: accu_vgl(5)
|
||||||
|
double precision :: accu_vgl_nrm(5)
|
||||||
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
r(:) = final_grid_points(:,ipoint)
|
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
ao_val = aos_in_r_array (i,ipoint)
|
ao_val = aos_in_r_array (i,ipoint)
|
||||||
ao_der(:) = aos_grad_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)
|
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
|
||||||
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
|
return
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -132,6 +132,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
|||||||
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
|
double precision, allocatable :: A(:,:,:,:), b(:), A_tmp(:,:,:,:)
|
||||||
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
double precision, allocatable :: Pa(:,:), Pb(:,:), Pt(:,:)
|
||||||
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
|
double precision, allocatable :: u1e_tmp(:), tmp(:,:,:)
|
||||||
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
|
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:)
|
||||||
|
|
||||||
|
|
||||||
@ -176,18 +177,19 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
|||||||
! --- --- ---
|
! --- --- ---
|
||||||
! get A
|
! get A
|
||||||
|
|
||||||
allocate(tmp(n_points_final_grid,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))
|
allocate(A(ao_num,ao_num,ao_num,ao_num))
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, j, ipoint) &
|
!$OMP PRIVATE (i, j, ipoint) &
|
||||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
|
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||||
!$OMP DO COLLAPSE(2)
|
!$OMP DO COLLAPSE(2)
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -195,7 +197,7 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
|||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||||
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
|
, 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)
|
, 0.d0, A(1,1,1,1), ao_num*ao_num)
|
||||||
|
|
||||||
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
|
allocate(A_tmp(ao_num,ao_num,ao_num,ao_num))
|
||||||
@ -207,13 +209,13 @@ subroutine get_j1e_coef_fit_ao2(dim_fit, coef_fit)
|
|||||||
allocate(b(ao_num*ao_num))
|
allocate(b(ao_num*ao_num))
|
||||||
|
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
u1e_tmp(ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * u1e_tmp(ipoint)
|
u1e_tmp(ipoint) = u1e_tmp(ipoint)
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
call dgemv("T", n_points_final_grid, ao_num*ao_num, 1.d0, tmp(1,1,1), n_points_final_grid, u1e_tmp(1), 1, 0.d0, b(1), 1)
|
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(u1e_tmp)
|
||||||
deallocate(tmp)
|
deallocate(tmp1, tmp2)
|
||||||
|
|
||||||
! --- --- ---
|
! --- --- ---
|
||||||
! solve Ax = b
|
! solve Ax = b
|
||||||
|
@ -169,7 +169,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
double precision :: r2(3)
|
double precision :: r2(3)
|
||||||
double precision :: dx, dy, dz, r12, tmp
|
double precision :: dx, dy, dz, r12, tmp
|
||||||
double precision :: mu_val, mu_tmp, mu_der(3)
|
double precision :: mu_val, mu_tmp, mu_der(3)
|
||||||
double precision :: rn(3), f1A, gard1_f1A(3), f2A, gard2_f2A(3), g12, gard1_g12(3)
|
double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
|
||||||
double precision :: tmp1, tmp2
|
double precision :: tmp1, tmp2
|
||||||
|
|
||||||
|
|
||||||
@ -281,6 +281,27 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
|
|
||||||
elseif(j2e_type .eq. "Boys_Handy") then
|
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
|
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||||
|
|
||||||
r2(1) = final_grid_points_extra(1,jpoint)
|
r2(1) = final_grid_points_extra(1,jpoint)
|
||||||
@ -296,9 +317,18 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
rn(2) = nucl_coord(i_nucl,2)
|
rn(2) = nucl_coord(i_nucl,2)
|
||||||
rn(3) = nucl_coord(i_nucl,3)
|
rn(3) = nucl_coord(i_nucl,3)
|
||||||
|
|
||||||
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, gard1_f1A)
|
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, gard2_f2A)
|
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, gard1_g12)
|
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
|
do p = 1, jBH_size
|
||||||
mpA = jBH_m(p,i_nucl)
|
mpA = jBH_m(p,i_nucl)
|
||||||
@ -309,23 +339,26 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
|||||||
tmp = tmp * 0.5d0
|
tmp = tmp * 0.5d0
|
||||||
endif
|
endif
|
||||||
|
|
||||||
tmp1 = 0.d0
|
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||||
if(mpA .gt. 0) then
|
tmp1 = tmp1 * g12_power(opA)
|
||||||
tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
|
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
|
||||||
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
|
!tmp1 = 0.d0
|
||||||
if(opA .gt. 0) then
|
!if(mpA .gt. 0) then
|
||||||
tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
! tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
|
||||||
endif
|
!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 * gard1_f1A(1) + tmp2 * gard1_g12(1))
|
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
|
||||||
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * gard1_f1A(2) + tmp2 * gard1_g12(2))
|
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
|
||||||
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * gard1_f1A(3) + tmp2 * gard1_g12(3))
|
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
|
||||||
enddo ! p
|
enddo ! p
|
||||||
enddo ! i_nucl
|
enddo ! i_nucl
|
||||||
enddo ! jpoint
|
enddo ! jpoint
|
||||||
@ -820,11 +853,11 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
|
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
double precision, intent(in) :: alpha, r1(3), r2(3)
|
double precision, intent(in) :: alpha, r1(3), r2(3)
|
||||||
double precision, intent(out) :: fct, gard1_fct(3)
|
double precision, intent(out) :: fct, grad1_fct(3)
|
||||||
double precision :: dist, tmp1, tmp2
|
double precision :: dist, tmp1, tmp2
|
||||||
|
|
||||||
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||||
@ -836,14 +869,14 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
|
|||||||
fct = alpha * dist * tmp1
|
fct = alpha * dist * tmp1
|
||||||
|
|
||||||
if(dist .lt. 1d-10) then
|
if(dist .lt. 1d-10) then
|
||||||
gard1_fct(1) = 0.d0
|
grad1_fct(1) = 0.d0
|
||||||
gard1_fct(2) = 0.d0
|
grad1_fct(2) = 0.d0
|
||||||
gard1_fct(3) = 0.d0
|
grad1_fct(3) = 0.d0
|
||||||
else
|
else
|
||||||
tmp2 = alpha * tmp1 * tmp1 / dist
|
tmp2 = alpha * tmp1 * tmp1 / dist
|
||||||
gard1_fct(1) = tmp2 * (r1(1) - r2(1))
|
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||||
gard1_fct(2) = tmp2 * (r1(2) - r2(2))
|
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||||
gard1_fct(3) = tmp2 * (r1(3) - r2(3))
|
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||||
endif
|
endif
|
||||||
|
|
||||||
return
|
return
|
||||||
|
@ -179,7 +179,7 @@ double precision function num_v_ij_erf_rk_cst_mu_env(i, j, ipoint)
|
|||||||
dx = r1(1) - r2(1)
|
dx = r1(1) - r2(1)
|
||||||
dy = r1(2) - r2(2)
|
dy = r1(2) - r2(2)
|
||||||
dz = r1(3) - r2(3)
|
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
|
if(r12 .lt. 1d-10) cycle
|
||||||
|
|
||||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
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)
|
dx = r1(1) - r2(1)
|
||||||
dy = r1(2) - r2(2)
|
dy = r1(2) - r2(2)
|
||||||
dz = r1(3) - r2(3)
|
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
|
if(r12 .lt. 1d-10) cycle
|
||||||
|
|
||||||
tmp1 = (derf(mu_erf * r12) - 1.d0) / r12
|
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)
|
dx = r1(1) - r2(1)
|
||||||
dy = r1(2) - r2(2)
|
dy = r1(2) - r2(2)
|
||||||
dz = r1(3) - r2(3)
|
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
|
if(r12 .lt. 1d-10) cycle
|
||||||
|
|
||||||
tmp0 = env_nucl(r2)
|
tmp0 = env_nucl(r2)
|
||||||
|
@ -75,3 +75,107 @@ BEGIN_PROVIDER [ integer*8, qmckl_ctx_jastrow ]
|
|||||||
endif
|
endif
|
||||||
|
|
||||||
END_PROVIDER
|
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
|
||||||
|
|
||||||
|
|
||||||
|
@ -45,13 +45,91 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f
|
|||||||
|
|
||||||
print *, ' Numerical integration over r1 and r2 will be performed'
|
print *, ' Numerical integration over r1 and r2 will be performed'
|
||||||
|
|
||||||
! TODO combine 1shot & int2_grad1_u12_ao_num
|
if(tc_save_mem) then
|
||||||
|
|
||||||
|
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
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
do m = 1, 3
|
||||||
|
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
||||||
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
||||||
|
, 0.d0, int2_grad1_u12_ao(1,1,ii,m), ao_num*ao_num)
|
||||||
|
enddo
|
||||||
|
deallocate(tmp_grad1_u12)
|
||||||
|
endif
|
||||||
|
deallocate(tmp,xx)
|
||||||
|
|
||||||
|
else
|
||||||
|
! TODO combine 1shot & int2_grad1_u12_ao_num
|
||||||
PROVIDE int2_grad1_u12_ao_num
|
PROVIDE int2_grad1_u12_ao_num
|
||||||
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
int2_grad1_u12_ao = int2_grad1_u12_ao_num
|
||||||
|
|
||||||
!PROVIDE int2_grad1_u12_ao_num_1shot
|
!PROVIDE int2_grad1_u12_ao_num_1shot
|
||||||
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
!int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot
|
||||||
|
endif
|
||||||
|
|
||||||
elseif(tc_integ_type .eq. "semi-analytic") then
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||||
|
|
||||||
@ -177,13 +255,88 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
|
|||||||
|
|
||||||
print *, ' Numerical integration over r1 and r2 will be performed'
|
print *, ' Numerical integration over r1 and r2 will be performed'
|
||||||
|
|
||||||
! TODO combine 1shot & int2_grad1_u12_square_ao_num
|
if(tc_save_mem) then
|
||||||
|
|
||||||
|
integer :: n_blocks, n_rest, n_pass
|
||||||
|
integer :: i_blocks, i_rest, i_pass, ii
|
||||||
|
double precision :: mem, n_double
|
||||||
|
double precision, allocatable :: tmp(:,:,:), xx(:,:,:)
|
||||||
|
double precision, allocatable :: tmp_grad1_u12_squared(:,:)
|
||||||
|
|
||||||
|
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
||||||
|
|
||||||
|
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
||||||
|
!$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
|
PROVIDE int2_grad1_u12_square_ao_num
|
||||||
int2_grad1_u12_square_ao = 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
|
!PROVIDE int2_grad1_u12_square_ao_num_1shot
|
||||||
!int2_grad1_u12_square_ao = 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
|
elseif(tc_integ_type .eq. "semi-analytic") then
|
||||||
|
|
||||||
|
@ -66,9 +66,7 @@
|
|||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i_blocks, ipoint) &
|
!$OMP PRIVATE (i_blocks, ipoint) &
|
||||||
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, &
|
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
|
||||||
!$OMP tmp_grad1_u12_squared)
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do i_blocks = 1, n_blocks
|
do i_blocks = 1, n_blocks
|
||||||
ipoint = ii - 1 + i_blocks ! r1
|
ipoint = ii - 1 + i_blocks ! r1
|
||||||
@ -102,9 +100,7 @@
|
|||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i_rest, ipoint) &
|
!$OMP PRIVATE (i_rest, ipoint) &
|
||||||
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, &
|
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
||||||
!$OMP final_grid_points, tmp_grad1_u12, &
|
|
||||||
!$OMP tmp_grad1_u12_squared)
|
|
||||||
!$OMP DO
|
!$OMP DO
|
||||||
do i_rest = 1, n_rest
|
do i_rest = 1, n_rest
|
||||||
ipoint = ii - 1 + i_rest ! r1
|
ipoint = ii - 1 + i_rest ! r1
|
||||||
@ -131,7 +127,7 @@
|
|||||||
deallocate(tmp)
|
deallocate(tmp)
|
||||||
|
|
||||||
call wall_time(time1)
|
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()
|
call print_memory_usage()
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
@ -1125,6 +1125,7 @@ subroutine test_fit_coef_A1()
|
|||||||
double precision :: accu, norm, diff
|
double precision :: accu, norm, diff
|
||||||
double precision, allocatable :: A1(:,:)
|
double precision, allocatable :: A1(:,:)
|
||||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
|
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:)
|
||||||
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
@ -1165,16 +1166,17 @@ subroutine test_fit_coef_A1()
|
|||||||
|
|
||||||
call wall_time(t1)
|
call wall_time(t1)
|
||||||
|
|
||||||
allocate(tmp(ao_num,ao_num,n_points_final_grid))
|
allocate(tmp1(ao_num,ao_num,n_points_final_grid), tmp2(ao_num,ao_num,n_points_final_grid))
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, j, ipoint) &
|
!$OMP PRIVATE (i, j, ipoint) &
|
||||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
|
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||||
!$OMP DO COLLAPSE(2)
|
!$OMP DO COLLAPSE(2)
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
tmp(i,j,ipoint) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -1184,9 +1186,9 @@ subroutine test_fit_coef_A1()
|
|||||||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
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 &
|
call dgemm( "N", "T", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||||
, tmp(1,1,1), ao_num*ao_num, tmp(1,1,1), ao_num*ao_num &
|
, 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)
|
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||||
deallocate(tmp)
|
deallocate(tmp1, tmp2)
|
||||||
|
|
||||||
call wall_time(t2)
|
call wall_time(t2)
|
||||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||||
@ -1238,6 +1240,7 @@ subroutine test_fit_coef_inv()
|
|||||||
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
|
double precision, allocatable :: A1(:,:), A1_inv(:,:), A1_tmp(:,:)
|
||||||
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
|
double precision, allocatable :: A2(:,:,:,:), tmp(:,:,:), A2_inv(:,:,:,:)
|
||||||
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
|
double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A2_tmp(:,:,:,:)
|
||||||
|
double precision, allocatable :: tmp1(:,:,:), tmp2(:,:,:)
|
||||||
|
|
||||||
cutoff_svd = 5d-8
|
cutoff_svd = 5d-8
|
||||||
|
|
||||||
@ -1286,16 +1289,17 @@ subroutine test_fit_coef_inv()
|
|||||||
|
|
||||||
call wall_time(t1)
|
call wall_time(t1)
|
||||||
|
|
||||||
allocate(tmp(n_points_final_grid,ao_num,ao_num))
|
allocate(tmp1(n_points_final_grid,ao_num,ao_num), tmp2(n_points_final_grid,ao_num,ao_num))
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, j, ipoint) &
|
!$OMP PRIVATE (i, j, ipoint) &
|
||||||
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp)
|
!$OMP SHARED (n_points_final_grid, ao_num, final_weight_at_r_vector, aos_in_r_array_transp, tmp1, tmp2)
|
||||||
!$OMP DO COLLAPSE(2)
|
!$OMP DO COLLAPSE(2)
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do ipoint = 1, n_points_final_grid
|
do ipoint = 1, n_points_final_grid
|
||||||
tmp(ipoint,i,j) = dsqrt(final_weight_at_r_vector(ipoint)) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j)
|
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
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -1305,10 +1309,10 @@ subroutine test_fit_coef_inv()
|
|||||||
allocate(A2(ao_num,ao_num,ao_num,ao_num))
|
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 &
|
call dgemm( "T", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
||||||
, tmp(1,1,1), n_points_final_grid, tmp(1,1,1), n_points_final_grid &
|
, 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)
|
, 0.d0, A2(1,1,1,1), ao_num*ao_num)
|
||||||
|
|
||||||
deallocate(tmp)
|
deallocate(tmp1, tmp2)
|
||||||
|
|
||||||
call wall_time(t2)
|
call wall_time(t2)
|
||||||
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
print*, ' WALL TIME FOR A2 (min) =', (t2-t1)/60.d0
|
||||||
|
@ -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 :: weight1, ao_k_r, ao_i_r
|
||||||
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
|
double precision :: der_envsq_x, der_envsq_y, der_envsq_z, lap_envsq
|
||||||
double precision :: time0, time1
|
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 :: get_ao_two_e_integral
|
||||||
|
double precision, external :: ao_two_e_integral
|
||||||
|
|
||||||
PROVIDe tc_integ_type
|
PROVIDe tc_integ_type
|
||||||
PROVIDE env_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'
|
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")
|
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)
|
close(11)
|
||||||
|
|
||||||
else
|
else
|
||||||
@ -65,8 +69,39 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
|
|
||||||
PROVIDE int2_grad1_u12_square_ao
|
PROVIDE int2_grad1_u12_square_ao
|
||||||
|
|
||||||
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
if(tc_save_mem_loops) then
|
||||||
|
|
||||||
|
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
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
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 PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, k, ipoint) &
|
!$OMP PRIVATE (i, k, ipoint) &
|
||||||
@ -81,10 +116,11 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
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 &
|
, 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)
|
, 0.d0, ao_two_e_tc_tot, ao_num*ao_num)
|
||||||
|
deallocate(c_mat)
|
||||||
|
endif
|
||||||
|
|
||||||
FREE int2_grad1_u12_square_ao
|
FREE int2_grad1_u12_square_ao
|
||||||
|
|
||||||
@ -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
|
! an additional term is added here directly instead of
|
||||||
! being added in int2_grad1_u12_square_ao for performance
|
! 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
|
PROVIDE int2_u2_env2
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
@ -127,10 +164,13 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
, int2_u2_env2(1,1,1), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
, 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(1,1,1,1), 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
|
FREE int2_u2_env2
|
||||||
endif ! use_ipp
|
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()
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
@ -138,13 +178,48 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
|
|
||||||
PROVIDE int2_grad1_u12_ao
|
PROVIDE int2_grad1_u12_ao
|
||||||
|
|
||||||
allocate(b_mat(n_points_final_grid,ao_num,ao_num,3))
|
if(tc_save_mem_loops) then
|
||||||
|
|
||||||
|
print*, ' LOOPS are used to evaluate non-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, &
|
||||||
|
!$OMP aos_in_r_array_transp, final_weight_at_r_vector, &
|
||||||
|
!$OMP int2_grad1_u12_ao, aos_grad_in_r_array_transp_bis)
|
||||||
|
!$OMP DO COLLAPSE(4)
|
||||||
|
do i = 1, ao_num
|
||||||
|
do k = 1, ao_num
|
||||||
|
do l = 1, ao_num
|
||||||
|
do j = 1, ao_num
|
||||||
|
do ipoint = 1, n_points_final_grid
|
||||||
|
weight1 = 0.5d0 * final_weight_at_r_vector(ipoint)
|
||||||
|
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||||
|
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||||
|
ao_two_e_tc_tot(j,l,k,i) = ao_two_e_tc_tot(j,l,k,i) &
|
||||||
|
- weight1 * int2_grad1_u12_ao(j,l,ipoint,1) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) &
|
||||||
|
- weight1 * int2_grad1_u12_ao(j,l,ipoint,2) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) &
|
||||||
|
- weight1 * int2_grad1_u12_ao(j,l,ipoint,3) * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
else
|
||||||
|
|
||||||
|
print*, ' DGEMM are used to evaluate non-Hermitian part of ao_two_e_tc_tot ...'
|
||||||
|
|
||||||
|
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
||||||
|
do m = 1, 3
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
||||||
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, &
|
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
||||||
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector)
|
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
||||||
!$OMP DO SCHEDULE (static)
|
!$OMP DO SCHEDULE (static)
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
do k = 1, ao_num
|
do k = 1, ao_num
|
||||||
@ -154,23 +229,20 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
||||||
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
||||||
|
|
||||||
b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1))
|
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
||||||
b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2))
|
|
||||||
b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3))
|
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
do m = 1, 3
|
|
||||||
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -1.d0 &
|
||||||
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid &
|
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
||||||
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
, 1.d0, ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||||
enddo
|
enddo
|
||||||
deallocate(b_mat)
|
deallocate(c_mat)
|
||||||
|
|
||||||
FREE int2_grad1_u12_ao
|
end if
|
||||||
|
|
||||||
if(tc_integ_type .eq. "semi-analytic") then
|
if(tc_integ_type .eq. "semi-analytic") then
|
||||||
FREE int2_grad1_u2e_ao
|
FREE int2_grad1_u2e_ao
|
||||||
@ -178,16 +250,50 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
|
|
||||||
endif ! var_tc
|
endif ! var_tc
|
||||||
|
|
||||||
|
call wall_time(time1)
|
||||||
|
print*, ' done with non-Hermitian part after (min) ', (time1 - time0) / 60.d0
|
||||||
|
call print_memory_usage()
|
||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
call sum_A_At(ao_two_e_tc_tot(1,1,1,1), ao_num*ao_num)
|
||||||
|
|
||||||
PROVIDE ao_integrals_map
|
! ---
|
||||||
|
|
||||||
|
logical :: integ_zero
|
||||||
|
double precision :: integ_val
|
||||||
|
|
||||||
|
print*, ' adding ERI to ao_two_e_tc_tot ...'
|
||||||
|
|
||||||
|
if(tc_save_mem) then
|
||||||
|
print*, ' ao_integrals_map will not be used'
|
||||||
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
|
!$OMP PRIVATE(i, j, k, l, integ_zero, integ_val) &
|
||||||
|
!$OMP SHARED(ao_num, ao_two_e_tc_tot)
|
||||||
|
!$OMP DO COLLAPSE(4)
|
||||||
|
do j = 1, ao_num
|
||||||
|
do l = 1, ao_num
|
||||||
|
do i = 1, ao_num
|
||||||
|
do k = 1, ao_num
|
||||||
|
integ_zero = ao_two_e_integral_zero(i,j,k,l)
|
||||||
|
if(.not. integ_zero) then
|
||||||
|
! i,k : r1 j,l : r2
|
||||||
|
integ_val = ao_two_e_integral(i,k,j,l)
|
||||||
|
ao_two_e_tc_tot(k,i,l,j) = ao_two_e_tc_tot(k,i,l,j) + integ_val
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
else
|
||||||
|
print*, ' ao_integrals_map will be used'
|
||||||
|
PROVIDE ao_integrals_map
|
||||||
!$OMP PARALLEL DEFAULT(NONE) &
|
!$OMP PARALLEL DEFAULT(NONE) &
|
||||||
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
|
!$OMP SHARED(ao_num, ao_two_e_tc_tot, ao_integrals_map) &
|
||||||
!$OMP PRIVATE(i, j, k, l)
|
!$OMP PRIVATE(i, j, k, l)
|
||||||
!$OMP DO
|
!$OMP DO COLLAPSE(4)
|
||||||
do j = 1, ao_num
|
do j = 1, ao_num
|
||||||
do l = 1, ao_num
|
do l = 1, ao_num
|
||||||
do i = 1, ao_num
|
do i = 1, ao_num
|
||||||
@ -200,8 +306,11 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n
|
|||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END DO
|
||||||
!$OMP END PARALLEL
|
!$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
|
FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -211,7 +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'
|
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")
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
|
||||||
call ezfio_set_work_empty(.False.)
|
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)
|
close(11)
|
||||||
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
||||||
endif
|
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)
|
subroutine non_hrmt_real_diag(n, A, leigvec, reigvec, n_real_eigv, eigval)
|
||||||
|
|
||||||
BEGIN_DOC
|
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)
|
subroutine check_biorthog(n, m, Vl, Vr, accu_d, accu_nd, S, thr_d, thr_nd, stop_ifnot)
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
@ -2144,6 +2026,7 @@ subroutine impose_biorthog_degen_eigvec(n, deg_num, e0, L0, R0)
|
|||||||
enddo
|
enddo
|
||||||
!print*,' accu_nd after = ', accu_nd
|
!print*,' accu_nd after = ', accu_nd
|
||||||
if(accu_nd .gt. 1d-12) then
|
if(accu_nd .gt. 1d-12) then
|
||||||
|
print*, ' accu_nd =', accu_nd
|
||||||
print*, ' your strategy for degenerates orbitals failed !'
|
print*, ' your strategy for degenerates orbitals failed !'
|
||||||
print*, m, 'deg on', i
|
print*, m, 'deg on', i
|
||||||
stop
|
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
|
||||||
|
================
|
||||||
|
|
1
plugins/local/old_delta_tc_qmc/NEED
Normal file
1
plugins/local/old_delta_tc_qmc/NEED
Normal file
@ -0,0 +1 @@
|
|||||||
|
|
4
plugins/local/old_delta_tc_qmc/README.rst
Normal file
4
plugins/local/old_delta_tc_qmc/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
================
|
||||||
|
old_delta_tc_qmc
|
||||||
|
================
|
||||||
|
|
@ -27,7 +27,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
|||||||
|
|
||||||
i = 1
|
i = 1
|
||||||
j = 1
|
j = 1
|
||||||
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||||
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
call hmat_bi_ortho (psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||||
|
|
||||||
delta = 0.d0
|
delta = 0.d0
|
||||||
@ -39,7 +39,7 @@ subroutine get_delta_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
|||||||
do j = 1, ndet
|
do j = 1, ndet
|
||||||
|
|
||||||
! < I |Htilde | J >
|
! < I |Htilde | J >
|
||||||
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||||
! < I |H | J >
|
! < I |H | J >
|
||||||
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
call hmat_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, h_mono, h_twoe, h_tot)
|
||||||
|
|
||||||
@ -78,7 +78,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
|||||||
|
|
||||||
i = 1
|
i = 1
|
||||||
j = 1
|
j = 1
|
||||||
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||||
|
|
||||||
delta = 0.d0
|
delta = 0.d0
|
||||||
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
!$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8) &
|
||||||
@ -88,7 +88,7 @@ subroutine get_htc_bitc_right(psidet, psicoef, ndet, Nint, delta)
|
|||||||
do j = 1, ndet
|
do j = 1, ndet
|
||||||
|
|
||||||
! < I |Htilde | J >
|
! < I |Htilde | J >
|
||||||
call htilde_mu_mat_bi_ortho_slow(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
call htilde_mu_mat_opt_bi_ortho(psidet(1,1,i), psidet(1,1,j), Nint, htc_mono, htc_twoe, htc_three, htc_tot)
|
||||||
|
|
||||||
delta(i) = delta(i) + psicoef(j) * htc_tot
|
delta(i) = delta(i) + psicoef(j) * htc_tot
|
||||||
enddo
|
enddo
|
@ -1,4 +1,4 @@
|
|||||||
program tc_keywords
|
program old_delta_tc_qmc
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! TODO : Put the documentation of the program here
|
! TODO : Put the documentation of the program here
|
@ -183,11 +183,3 @@ BEGIN_PROVIDER [ double precision, x_W_ij_erf_rk, ( n_points_final_grid,3,mo_num
|
|||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, sqrt_weight_at_r, (n_points_final_grid)]
|
|
||||||
implicit none
|
|
||||||
integer :: ipoint
|
|
||||||
do ipoint = 1, n_points_final_grid
|
|
||||||
sqrt_weight_at_r(ipoint) = dsqrt(final_weight_at_r_vector(ipoint))
|
|
||||||
enddo
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
8
plugins/local/slater_tc/NEED
Normal file
8
plugins/local/slater_tc/NEED
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
determinants
|
||||||
|
normal_order_old
|
||||||
|
bi_ort_ints
|
||||||
|
bi_ortho_mos
|
||||||
|
tc_keywords
|
||||||
|
non_hermit_dav
|
||||||
|
dav_general_mat
|
||||||
|
tc_scf
|
@ -1,196 +1,3 @@
|
|||||||
subroutine get_excitation_general(key_i,key_j, Nint,degree_array,holes_array, particles_array,phase)
|
|
||||||
use bitmasks
|
|
||||||
BEGIN_DOC
|
|
||||||
! returns the array, for each spin, of holes/particles between key_i and key_j
|
|
||||||
!
|
|
||||||
! with the following convention: a^+_{particle} a_{hole}|key_i> = |key_j>
|
|
||||||
END_DOC
|
|
||||||
include 'utils/constants.include.F'
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
||||||
integer, intent(out) :: holes_array(100,2),particles_array(100,2),degree_array(2)
|
|
||||||
double precision, intent(out) :: phase
|
|
||||||
integer :: ispin,k,i,pos
|
|
||||||
integer(bit_kind) :: key_hole, key_particle
|
|
||||||
integer(bit_kind) :: xorvec(N_int_max,2)
|
|
||||||
holes_array = -1
|
|
||||||
particles_array = -1
|
|
||||||
degree_array = 0
|
|
||||||
do i = 1, N_int
|
|
||||||
xorvec(i,1) = xor( key_i(i,1), key_j(i,1))
|
|
||||||
xorvec(i,2) = xor( key_i(i,2), key_j(i,2))
|
|
||||||
degree_array(1) += popcnt(xorvec(i,1))
|
|
||||||
degree_array(2) += popcnt(xorvec(i,2))
|
|
||||||
enddo
|
|
||||||
degree_array(1) = shiftr(degree_array(1),1)
|
|
||||||
degree_array(2) = shiftr(degree_array(2),1)
|
|
||||||
|
|
||||||
do ispin = 1, 2
|
|
||||||
k = 1
|
|
||||||
!!! GETTING THE HOLES
|
|
||||||
do i = 1, N_int
|
|
||||||
key_hole = iand(xorvec(i,ispin),key_i(i,ispin))
|
|
||||||
do while(key_hole .ne.0_bit_kind)
|
|
||||||
pos = trailz(key_hole)
|
|
||||||
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
||||||
key_hole = ibclr(key_hole,pos)
|
|
||||||
k += 1
|
|
||||||
if(k .gt.100)then
|
|
||||||
print*,'WARNING in get_excitation_general'
|
|
||||||
print*,'More than a 100-th excitation for spin ',ispin
|
|
||||||
print*,'stoping ...'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
do ispin = 1, 2
|
|
||||||
k = 1
|
|
||||||
!!! GETTING THE PARTICLES
|
|
||||||
do i = 1, N_int
|
|
||||||
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
|
||||||
do while(key_particle .ne.0_bit_kind)
|
|
||||||
pos = trailz(key_particle)
|
|
||||||
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
||||||
key_particle = ibclr(key_particle,pos)
|
|
||||||
k += 1
|
|
||||||
if(k .gt.100)then
|
|
||||||
print*,'WARNING in get_excitation_general '
|
|
||||||
print*,'More than a 100-th excitation for spin ',ispin
|
|
||||||
print*,'stoping ...'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
integer :: h,p, i_ok
|
|
||||||
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
double precision :: phase_tmp
|
|
||||||
allocate(det_i(Nint,2),det_ip(N_int,2))
|
|
||||||
det_i = key_i
|
|
||||||
phase = 1.d0
|
|
||||||
do ispin = 1, 2
|
|
||||||
do i = 1, degree_array(ispin)
|
|
||||||
h = holes_array(i,ispin)
|
|
||||||
p = particles_array(i,ispin)
|
|
||||||
det_ip = det_i
|
|
||||||
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
|
||||||
if(i_ok == -1)then
|
|
||||||
print*,'excitation was not possible '
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
|
||||||
phase *= phase_tmp
|
|
||||||
det_i = det_ip
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine get_holes_general(key_i, key_j,Nint, holes_array)
|
|
||||||
use bitmasks
|
|
||||||
BEGIN_DOC
|
|
||||||
! returns the array, per spin, of holes between key_i and key_j
|
|
||||||
!
|
|
||||||
! with the following convention: a_{hole}|key_i> --> |key_j>
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
||||||
integer, intent(out) :: holes_array(100,2)
|
|
||||||
integer(bit_kind) :: key_hole
|
|
||||||
integer :: ispin,k,i,pos
|
|
||||||
holes_array = -1
|
|
||||||
do ispin = 1, 2
|
|
||||||
k = 1
|
|
||||||
do i = 1, N_int
|
|
||||||
key_hole = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_i(i,ispin))
|
|
||||||
do while(key_hole .ne.0_bit_kind)
|
|
||||||
pos = trailz(key_hole)
|
|
||||||
holes_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
||||||
key_hole = ibclr(key_hole,pos)
|
|
||||||
k += 1
|
|
||||||
if(k .gt.100)then
|
|
||||||
print*,'WARNING in get_holes_general'
|
|
||||||
print*,'More than a 100-th excitation for spin ',ispin
|
|
||||||
print*,'stoping ...'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine get_particles_general(key_i, key_j,Nint,particles_array)
|
|
||||||
use bitmasks
|
|
||||||
BEGIN_DOC
|
|
||||||
! returns the array, per spin, of particles between key_i and key_j
|
|
||||||
!
|
|
||||||
! with the following convention: a^dagger_{particle}|key_i> --> |key_j>
|
|
||||||
END_DOC
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_j(Nint,2),key_i(Nint,2)
|
|
||||||
integer, intent(out) :: particles_array(100,2)
|
|
||||||
integer(bit_kind) :: key_particle
|
|
||||||
integer :: ispin,k,i,pos
|
|
||||||
particles_array = -1
|
|
||||||
do ispin = 1, 2
|
|
||||||
k = 1
|
|
||||||
do i = 1, N_int
|
|
||||||
key_particle = iand(xor(key_i(i,ispin),key_j(i,ispin)),key_j(i,ispin))
|
|
||||||
do while(key_particle .ne.0_bit_kind)
|
|
||||||
pos = trailz(key_particle)
|
|
||||||
particles_array(k,ispin) = 1+ bit_kind_size * (i-1) + pos
|
|
||||||
key_particle = ibclr(key_particle,pos)
|
|
||||||
k += 1
|
|
||||||
if(k .gt.100)then
|
|
||||||
print*,'WARNING in get_holes_general'
|
|
||||||
print*,'More than a 100-th excitation for spin ',ispin
|
|
||||||
print*,'Those are the two determinants'
|
|
||||||
call debug_det(key_i, N_int)
|
|
||||||
call debug_det(key_j, N_int)
|
|
||||||
print*,'stoping ...'
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine get_phase_general(key_i,Nint,degree, holes_array, particles_array,phase)
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: degree(2), Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
||||||
integer, intent(in) :: holes_array(100,2),particles_array(100,2)
|
|
||||||
double precision, intent(out) :: phase
|
|
||||||
integer :: i,ispin,h,p, i_ok
|
|
||||||
integer(bit_kind), allocatable :: det_i(:,:),det_ip(:,:)
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
double precision :: phase_tmp
|
|
||||||
allocate(det_i(Nint,2),det_ip(N_int,2))
|
|
||||||
det_i = key_i
|
|
||||||
phase = 1.d0
|
|
||||||
do ispin = 1, 2
|
|
||||||
do i = 1, degree(ispin)
|
|
||||||
h = holes_array(i,ispin)
|
|
||||||
p = particles_array(i,ispin)
|
|
||||||
det_ip = det_i
|
|
||||||
call do_single_excitation(det_ip,h,p,ispin,i_ok)
|
|
||||||
if(i_ok == -1)then
|
|
||||||
print*,'excitation was not possible '
|
|
||||||
stop
|
|
||||||
endif
|
|
||||||
call get_single_excitation(det_i,det_ip,exc,phase_tmp,Nint)
|
|
||||||
phase *= phase_tmp
|
|
||||||
det_i = det_ip
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
subroutine H_tc_s2_u_0_with_pure_three(v_0, s_0, u_0, N_st, sze)
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
! Computes $v_0 = H^TC | u_0\rangle$ WITH PURE TRIPLE EXCITATION TERMS
|
@ -181,3 +181,48 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine htilde_mu_mat_opt_bi_ortho_no_3e_both(key_j, key_i, Nint, hji,hij)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! <key_j |H_tilde | key_i> where |key_j> is developed on the LEFT basis and |key_i> is developed on the RIGHT basis
|
||||||
|
!!
|
||||||
|
! Returns the detail of the matrix element WITHOUT ANY CONTRIBUTION FROM THE THREE ELECTRON TERMS
|
||||||
|
!! WARNING !!
|
||||||
|
!
|
||||||
|
! Non hermitian !!
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hji,hij
|
||||||
|
integer :: degree
|
||||||
|
|
||||||
|
hji = 0.d0
|
||||||
|
hij = 0.d0
|
||||||
|
|
||||||
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||||
|
if(degree.gt.2) return
|
||||||
|
|
||||||
|
if(degree == 0) then
|
||||||
|
call diag_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_i,hji)
|
||||||
|
hij = hji
|
||||||
|
else if (degree == 1) then
|
||||||
|
call single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint,key_j, key_i , hji,hij)
|
||||||
|
else if(degree == 2) then
|
||||||
|
call double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(degree==0) then
|
||||||
|
hji += nuclear_repulsion
|
||||||
|
hij += nuclear_repulsion
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
@ -19,13 +19,13 @@
|
|||||||
PROVIDE HF_bitmask
|
PROVIDE HF_bitmask
|
||||||
PROVIDE mo_l_coef mo_r_coef
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(N_int, HF_bitmask, hmono, htwoe, htot)
|
call diag_htc_bi_orth_2e_brute(N_int, HF_bitmask, hmono, htwoe, htot)
|
||||||
|
|
||||||
ref_tc_energy_1e = hmono
|
ref_tc_energy_1e = hmono
|
||||||
ref_tc_energy_2e = htwoe
|
ref_tc_energy_2e = htwoe
|
||||||
|
|
||||||
if(three_body_h_tc) then
|
if(three_body_h_tc) then
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(N_int, HF_bitmask, hthree)
|
call diag_htc_bi_orth_3e_brute(N_int, HF_bitmask, hthree)
|
||||||
ref_tc_energy_3e = hthree
|
ref_tc_energy_3e = hthree
|
||||||
else
|
else
|
||||||
ref_tc_energy_3e = 0.d0
|
ref_tc_energy_3e = 0.d0
|
||||||
@ -524,3 +524,310 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
|
subroutine diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hmono,htwoe,htot
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||||
|
double precision :: get_mo_two_e_integral_tc_int
|
||||||
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
|
|
||||||
|
PROVIDE mo_bi_ortho_tc_two_e
|
||||||
|
|
||||||
|
hmono = 0.d0
|
||||||
|
htwoe = 0.d0
|
||||||
|
htot = 0.d0
|
||||||
|
|
||||||
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
|
|
||||||
|
do ispin = 1, 2
|
||||||
|
do i = 1, Ne(ispin)
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/beta two-body
|
||||||
|
ispin = 1
|
||||||
|
jspin = 2
|
||||||
|
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
do j = 1, Ne(jspin) ! electron 2
|
||||||
|
jj = occ(j,jspin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/alpha two-body
|
||||||
|
do i = 1, Ne(ispin)
|
||||||
|
ii = occ(i,ispin)
|
||||||
|
do j = i+1, Ne(ispin)
|
||||||
|
jj = occ(j,ispin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta two-body
|
||||||
|
do i = 1, Ne(jspin)
|
||||||
|
ii = occ(i,jspin)
|
||||||
|
do j = i+1, Ne(jspin)
|
||||||
|
jj = occ(j,jspin)
|
||||||
|
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
htot = hmono + htwoe
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hthree
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2),i,j,ii,jj,ispin,jspin,m,mm
|
||||||
|
integer(bit_kind) :: key_i_core(Nint,2)
|
||||||
|
double precision :: direct_int, exchange_int, ref
|
||||||
|
double precision, external :: sym_3_e_int_from_6_idx_tensor
|
||||||
|
double precision, external :: three_e_diag_parrallel_spin
|
||||||
|
|
||||||
|
PROVIDE mo_l_coef mo_r_coef
|
||||||
|
|
||||||
|
if(core_tc_op) then
|
||||||
|
do i = 1, Nint
|
||||||
|
key_i_core(i,1) = xor(key_i(i,1), core_bitmask(i,1))
|
||||||
|
key_i_core(i,2) = xor(key_i(i,2), core_bitmask(i,2))
|
||||||
|
enddo
|
||||||
|
call bitstring_to_list_ab(key_i_core, occ, Ne, Nint)
|
||||||
|
else
|
||||||
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
|
endif
|
||||||
|
|
||||||
|
hthree = 0.d0
|
||||||
|
|
||||||
|
if((Ne(1)+Ne(2)) .ge. 3) then
|
||||||
|
|
||||||
|
! alpha/alpha/beta three-body
|
||||||
|
do i = 1, Ne(1)
|
||||||
|
ii = occ(i,1)
|
||||||
|
do j = i+1, Ne(1)
|
||||||
|
jj = occ(j,1)
|
||||||
|
do m = 1, Ne(2)
|
||||||
|
mm = occ(m,2)
|
||||||
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii) !uses 3-idx tensor
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta/alpha three-body
|
||||||
|
do i = 1, Ne(2)
|
||||||
|
ii = occ(i,2)
|
||||||
|
do j = i+1, Ne(2)
|
||||||
|
jj = occ(j,2)
|
||||||
|
do m = 1, Ne(1)
|
||||||
|
mm = occ(m,1)
|
||||||
|
!direct_int = three_body_ints_bi_ort(mm,jj,ii,mm,jj,ii) !uses the 6-idx tensor
|
||||||
|
!exchange_int = three_body_ints_bi_ort(mm,jj,ii,mm,ii,jj) !uses the 6-idx tensor
|
||||||
|
direct_int = three_e_3_idx_direct_bi_ort(mm,jj,ii)
|
||||||
|
exchange_int = three_e_3_idx_exch12_bi_ort(mm,jj,ii)
|
||||||
|
hthree += direct_int - exchange_int
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! alpha/alpha/alpha three-body
|
||||||
|
do i = 1, Ne(1)
|
||||||
|
ii = occ(i,1) ! 1
|
||||||
|
do j = i+1, Ne(1)
|
||||||
|
jj = occ(j,1) ! 2
|
||||||
|
do m = j+1, Ne(1)
|
||||||
|
mm = occ(m,1) ! 3
|
||||||
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! beta/beta/beta three-body
|
||||||
|
do i = 1, Ne(2)
|
||||||
|
ii = occ(i,2) ! 1
|
||||||
|
do j = i+1, Ne(2)
|
||||||
|
jj = occ(j,2) ! 2
|
||||||
|
do m = j+1, Ne(2)
|
||||||
|
mm = occ(m,2) ! 3
|
||||||
|
!hthree += sym_3_e_int_from_6_idx_tensor(mm,jj,ii,mm,jj,ii) !uses the 6 idx tensor
|
||||||
|
hthree += three_e_diag_parrallel_spin(mm,jj,ii) !uses only 3-idx tensors
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
endif
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
|
||||||
|
!
|
||||||
|
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, m
|
||||||
|
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
|
||||||
|
|
||||||
|
three_e_diag_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
|
||||||
|
|
||||||
|
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
|
||||||
|
call wall_time(wall0)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,m,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = j, mo_num
|
||||||
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, j
|
||||||
|
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, m
|
||||||
|
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
|
||||||
|
|
||||||
|
three_e_single_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
|
||||||
|
|
||||||
|
integral = three_e_single_parrallel_spin(1,1,1,1)
|
||||||
|
call wall_time(wall0)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
!
|
||||||
|
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
||||||
|
!
|
||||||
|
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
||||||
|
!
|
||||||
|
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer :: i, j, k, m, l
|
||||||
|
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
|
||||||
|
|
||||||
|
three_e_double_parrallel_spin_prov = 0.d0
|
||||||
|
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
|
||||||
|
call wall_time(wall0)
|
||||||
|
|
||||||
|
integral = three_e_double_parrallel_spin(1,1,1,1,1)
|
||||||
|
!$OMP PARALLEL &
|
||||||
|
!$OMP DEFAULT (NONE) &
|
||||||
|
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
||||||
|
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
|
||||||
|
!$OMP DO SCHEDULE (dynamic)
|
||||||
|
do i = 1, mo_num
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
do m = 1, mo_num
|
||||||
|
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END DO
|
||||||
|
!$OMP END PARALLEL
|
||||||
|
|
||||||
|
call wall_time(wall1)
|
||||||
|
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
@ -505,3 +505,63 @@ subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e(Nint, key_j, key_i, htot)
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
subroutine double_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for double excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||||||
|
!!
|
||||||
|
!! WARNING !!
|
||||||
|
!
|
||||||
|
! Non hermitian !!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hji,hij
|
||||||
|
double precision :: hmono, htwoe_ji, htwoe_ij
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||||
|
integer :: degree,exc(0:2,2,2)
|
||||||
|
integer :: h1, p1, h2, p2, s1, s2
|
||||||
|
double precision :: get_mo_two_e_integral_tc_int,phase
|
||||||
|
|
||||||
|
|
||||||
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||||
|
|
||||||
|
hmono = 0.d0
|
||||||
|
htwoe_ji = 0.d0
|
||||||
|
htwoe_ij = 0.d0
|
||||||
|
hji = 0.d0
|
||||||
|
hij = 0.d0
|
||||||
|
|
||||||
|
if(degree.ne.2)then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
integer :: degree_i,degree_j
|
||||||
|
call get_excitation_degree(ref_bitmask,key_i,degree_i,N_int)
|
||||||
|
call get_excitation_degree(ref_bitmask,key_j,degree_j,N_int)
|
||||||
|
call get_double_excitation(key_i, key_j, exc, phase, Nint)
|
||||||
|
call decode_exc(exc, 2, h1, p1, h2, p2, s1, s2)
|
||||||
|
|
||||||
|
if(s1.ne.s2)then
|
||||||
|
! opposite spin two-body
|
||||||
|
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||||||
|
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
|
||||||
|
else
|
||||||
|
! same spin two-body
|
||||||
|
! direct terms
|
||||||
|
htwoe_ji = mo_bi_ortho_tc_two_e(p2,p1,h2,h1)
|
||||||
|
htwoe_ij = mo_bi_ortho_tc_two_e_transp(p2,p1,h2,h1)
|
||||||
|
! exchange terms
|
||||||
|
htwoe_ji -= mo_bi_ortho_tc_two_e(p1,p2,h2,h1)
|
||||||
|
htwoe_ij -= mo_bi_ortho_tc_two_e_transp(p1,p2,h2,h1)
|
||||||
|
endif
|
||||||
|
htwoe_ji *= phase
|
||||||
|
hji = htwoe_ji
|
||||||
|
htwoe_ij *= phase
|
||||||
|
hij = htwoe_ij
|
||||||
|
|
||||||
|
end
|
@ -618,3 +618,145 @@ subroutine get_single_excitation_from_fock_tc_no_3e(Nint, key_i, key_j, h, p, sp
|
|||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine single_htilde_mu_mat_fock_bi_ortho_no_3e_both(Nint, key_j, key_i, hji,hij)
|
||||||
|
|
||||||
|
BEGIN_DOC
|
||||||
|
! <key_j |H_tilde | key_i> and <key_i |H_tilde | key_j> for single excitation ONLY FOR ONE- AND TWO-BODY TERMS
|
||||||
|
!!
|
||||||
|
!! WARNING !!
|
||||||
|
!
|
||||||
|
! Non hermitian !!
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer(bit_kind), intent(in) :: key_j(Nint,2), key_i(Nint,2)
|
||||||
|
double precision, intent(out) :: hji,hij
|
||||||
|
|
||||||
|
double precision :: hmono, htwoe
|
||||||
|
integer :: occ(Nint*bit_kind_size,2)
|
||||||
|
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
||||||
|
integer :: degree,exc(0:2,2,2)
|
||||||
|
integer :: h1, p1, h2, p2, s1, s2
|
||||||
|
double precision :: get_mo_two_e_integral_tc_int, phase
|
||||||
|
double precision :: direct_int, exchange_int_12, exchange_int_23, exchange_int_13
|
||||||
|
integer :: other_spin(2)
|
||||||
|
integer(bit_kind) :: key_j_core(Nint,2), key_i_core(Nint,2)
|
||||||
|
|
||||||
|
other_spin(1) = 2
|
||||||
|
other_spin(2) = 1
|
||||||
|
|
||||||
|
hmono = 0.d0
|
||||||
|
htwoe = 0.d0
|
||||||
|
hji = 0.d0
|
||||||
|
hij = 0.d0
|
||||||
|
call get_excitation_degree(key_i, key_j, degree, Nint)
|
||||||
|
if(degree.ne.1)then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
||||||
|
|
||||||
|
call get_single_excitation(key_i, key_j, exc, phase, Nint)
|
||||||
|
call decode_exc(exc,1,h1,p1,h2,p2,s1,s2)
|
||||||
|
call get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h1, p1, s1, phase, hji,hij)
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
! ---
|
||||||
|
|
||||||
|
subroutine get_single_excitation_from_fock_tc_no_3e_both(Nint, key_i, key_j, h, p, spin, phase, hji,hij)
|
||||||
|
|
||||||
|
use bitmasks
|
||||||
|
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: Nint
|
||||||
|
integer, intent(in) :: h, p, spin
|
||||||
|
double precision, intent(in) :: phase
|
||||||
|
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
|
||||||
|
double precision, intent(out) :: hji,hij
|
||||||
|
double precision :: hmono_ji,htwoe_ji
|
||||||
|
double precision :: hmono_ij,htwoe_ij
|
||||||
|
|
||||||
|
integer(bit_kind) :: differences(Nint,2)
|
||||||
|
integer(bit_kind) :: hole(Nint,2)
|
||||||
|
integer(bit_kind) :: partcl(Nint,2)
|
||||||
|
integer :: occ_hole(Nint*bit_kind_size,2)
|
||||||
|
integer :: occ_partcl(Nint*bit_kind_size,2)
|
||||||
|
integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
|
||||||
|
integer :: i0,i
|
||||||
|
double precision :: buffer_c_ji(mo_num), buffer_x_ji(mo_num)
|
||||||
|
double precision :: buffer_c_ij(mo_num), buffer_x_ij(mo_num)
|
||||||
|
|
||||||
|
do i = 1, mo_num
|
||||||
|
buffer_c_ji(i) = tc_2e_3idx_coulomb_integrals(i,p,h)
|
||||||
|
buffer_x_ji(i) = tc_2e_3idx_exchange_integrals(i,p,h)
|
||||||
|
buffer_c_ij(i) = tc_2e_3idx_coulomb_integrals_transp(i,p,h)
|
||||||
|
buffer_x_ij(i) = tc_2e_3idx_exchange_integrals_transp(i,p,h)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
do i = 1, Nint
|
||||||
|
differences(i,1) = xor(key_i(i,1),ref_closed_shell_bitmask(i,1))
|
||||||
|
differences(i,2) = xor(key_i(i,2),ref_closed_shell_bitmask(i,2))
|
||||||
|
hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
|
||||||
|
hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
|
||||||
|
partcl(i,1) = iand(differences(i,1),key_i(i,1))
|
||||||
|
partcl(i,2) = iand(differences(i,2),key_i(i,2))
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, Nint)
|
||||||
|
call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, Nint)
|
||||||
|
hmono_ji = mo_bi_ortho_tc_one_e(p,h)
|
||||||
|
htwoe_ji = fock_op_2_e_tc_closed_shell(p,h)
|
||||||
|
hmono_ij = mo_bi_ortho_tc_one_e(h,p)
|
||||||
|
htwoe_ij = fock_op_2_e_tc_closed_shell(h,p)
|
||||||
|
|
||||||
|
! holes :: direct terms
|
||||||
|
do i0 = 1, n_occ_ab_hole(1)
|
||||||
|
i = occ_hole(i0,1)
|
||||||
|
htwoe_ji -= buffer_c_ji(i)
|
||||||
|
htwoe_ij -= buffer_c_ij(i)
|
||||||
|
enddo
|
||||||
|
do i0 = 1, n_occ_ab_hole(2)
|
||||||
|
i = occ_hole(i0,2)
|
||||||
|
htwoe_ji -= buffer_c_ji(i)
|
||||||
|
htwoe_ij -= buffer_c_ij(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! holes :: exchange terms
|
||||||
|
do i0 = 1, n_occ_ab_hole(spin)
|
||||||
|
i = occ_hole(i0,spin)
|
||||||
|
htwoe_ji += buffer_x_ji(i)
|
||||||
|
htwoe_ij += buffer_x_ij(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! particles :: direct terms
|
||||||
|
do i0 = 1, n_occ_ab_partcl(1)
|
||||||
|
i = occ_partcl(i0,1)
|
||||||
|
htwoe_ji += buffer_c_ji(i)
|
||||||
|
htwoe_ij += buffer_c_ij(i)
|
||||||
|
enddo
|
||||||
|
do i0 = 1, n_occ_ab_partcl(2)
|
||||||
|
i = occ_partcl(i0,2)
|
||||||
|
htwoe_ji += buffer_c_ji(i)
|
||||||
|
htwoe_ij += buffer_c_ij(i)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
! particles :: exchange terms
|
||||||
|
do i0 = 1, n_occ_ab_partcl(spin)
|
||||||
|
i = occ_partcl(i0,spin)
|
||||||
|
htwoe_ji -= buffer_x_ji(i)
|
||||||
|
htwoe_ij -= buffer_x_ij(i)
|
||||||
|
enddo
|
||||||
|
htwoe_ji = htwoe_ji * phase
|
||||||
|
hmono_ji = hmono_ji * phase
|
||||||
|
hji = htwoe_ji + hmono_ji
|
||||||
|
|
||||||
|
htwoe_ij = htwoe_ij * phase
|
||||||
|
hmono_ij = hmono_ij * phase
|
||||||
|
hij = htwoe_ij + hmono_ij
|
||||||
|
|
||||||
|
end
|
||||||
|
|
@ -22,6 +22,7 @@ BEGIN_PROVIDER [double precision, htilde_matrix_elmt_bi_ortho, (N_det,N_det)]
|
|||||||
|
|
||||||
if(noL_standard) then
|
if(noL_standard) then
|
||||||
PROVIDE noL_0e
|
PROVIDE noL_0e
|
||||||
|
print*, "noL_0e =", noL_0e
|
||||||
PROVIDE noL_1e
|
PROVIDE noL_1e
|
||||||
PROVIDE noL_2e
|
PROVIDE noL_2e
|
||||||
endif
|
endif
|
59
plugins/local/slater_tc_no_opt/.gitignore
vendored
Normal file
59
plugins/local/slater_tc_no_opt/.gitignore
vendored
Normal file
@ -0,0 +1,59 @@
|
|||||||
|
IRPF90_temp/
|
||||||
|
IRPF90_man/
|
||||||
|
build.ninja
|
||||||
|
irpf90.make
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
Makefile
|
||||||
|
ao_basis
|
||||||
|
ao_one_e_ints
|
||||||
|
ao_two_e_erf_ints
|
||||||
|
ao_two_e_ints
|
||||||
|
aux_quantities
|
||||||
|
becke_numerical_grid
|
||||||
|
bitmask
|
||||||
|
cis
|
||||||
|
cisd
|
||||||
|
cipsi
|
||||||
|
davidson
|
||||||
|
davidson_dressed
|
||||||
|
davidson_undressed
|
||||||
|
density_for_dft
|
||||||
|
determinants
|
||||||
|
dft_keywords
|
||||||
|
dft_utils_in_r
|
||||||
|
dft_utils_one_e
|
||||||
|
dft_utils_two_body
|
||||||
|
dressing
|
||||||
|
dummy
|
||||||
|
electrons
|
||||||
|
ezfio_files
|
||||||
|
fci
|
||||||
|
generators_cas
|
||||||
|
generators_full
|
||||||
|
hartree_fock
|
||||||
|
iterations
|
||||||
|
kohn_sham
|
||||||
|
kohn_sham_rs
|
||||||
|
mo_basis
|
||||||
|
mo_guess
|
||||||
|
mo_one_e_ints
|
||||||
|
mo_two_e_erf_ints
|
||||||
|
mo_two_e_ints
|
||||||
|
mpi
|
||||||
|
mrpt_utils
|
||||||
|
nuclei
|
||||||
|
perturbation
|
||||||
|
pseudo
|
||||||
|
psiref_cas
|
||||||
|
psiref_utils
|
||||||
|
scf_utils
|
||||||
|
selectors_cassd
|
||||||
|
selectors_full
|
||||||
|
selectors_utils
|
||||||
|
single_ref_method
|
||||||
|
slave
|
||||||
|
tools
|
||||||
|
utils
|
||||||
|
zmq
|
8
plugins/local/slater_tc_no_opt/NEED
Normal file
8
plugins/local/slater_tc_no_opt/NEED
Normal file
@ -0,0 +1,8 @@
|
|||||||
|
determinants
|
||||||
|
normal_order_old
|
||||||
|
bi_ort_ints
|
||||||
|
bi_ortho_mos
|
||||||
|
tc_keywords
|
||||||
|
non_hermit_dav
|
||||||
|
dav_general_mat
|
||||||
|
tc_scf
|
4
plugins/local/slater_tc_no_opt/README.rst
Normal file
4
plugins/local/slater_tc_no_opt/README.rst
Normal file
@ -0,0 +1,4 @@
|
|||||||
|
================
|
||||||
|
slater_tc_no_opt
|
||||||
|
================
|
||||||
|
|
@ -1,7 +1,7 @@
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
subroutine diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
! diagonal element of htilde ONLY FOR THREE-BODY TERMS WITH BI ORTHONORMAL ORBITALS
|
7
plugins/local/slater_tc_no_opt/slater_tc_no_opt.irp.f
Normal file
7
plugins/local/slater_tc_no_opt/slater_tc_no_opt.irp.f
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
program slater_tc_no_opt
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! TODO : Put the documentation of the program here
|
||||||
|
END_DOC
|
||||||
|
print *, 'Hello world'
|
||||||
|
end
|
@ -61,7 +61,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
if(degree.gt.2) return
|
if(degree.gt.2) return
|
||||||
|
|
||||||
if(degree == 0) then
|
if(degree == 0) then
|
||||||
call diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
call diag_htc_bi_orth_2e_brute(Nint, key_i, hmono, htwoe, htot)
|
||||||
else if (degree == 1) then
|
else if (degree == 1) then
|
||||||
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
call single_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
else if(degree == 2) then
|
else if(degree == 2) then
|
||||||
@ -76,7 +76,7 @@ subroutine htilde_mu_mat_bi_ortho_slow(key_j, key_i, Nint, hmono, htwoe, hthree,
|
|||||||
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
else if((degree == 1) .and. (elec_num .gt. 2) .and. three_e_4_idx_term) then
|
||||||
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
call single_htilde_three_body_ints_bi_ort_slow(Nint, key_j, key_i, hthree)
|
||||||
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
else if((degree == 0) .and. (elec_num .gt. 2) .and. three_e_3_idx_term) then
|
||||||
call diag_htilde_three_body_ints_bi_ort_slow(Nint, key_i, hthree)
|
call diag_htc_bi_orth_3e_brute(Nint, key_i, hthree)
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
|
|
||||||
@ -95,75 +95,6 @@ end
|
|||||||
|
|
||||||
! ---
|
! ---
|
||||||
|
|
||||||
subroutine diag_htilde_mu_mat_bi_ortho_slow(Nint, key_i, hmono, htwoe, htot)
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! diagonal element of htilde ONLY FOR ONE- AND TWO-BODY TERMS
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
use bitmasks
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer, intent(in) :: Nint
|
|
||||||
integer(bit_kind), intent(in) :: key_i(Nint,2)
|
|
||||||
double precision, intent(out) :: hmono,htwoe,htot
|
|
||||||
integer :: occ(Nint*bit_kind_size,2)
|
|
||||||
integer :: Ne(2), i, j, ii, jj, ispin, jspin, k, kk
|
|
||||||
double precision :: get_mo_two_e_integral_tc_int
|
|
||||||
integer(bit_kind) :: key_i_core(Nint,2)
|
|
||||||
|
|
||||||
PROVIDE mo_bi_ortho_tc_two_e
|
|
||||||
|
|
||||||
hmono = 0.d0
|
|
||||||
htwoe = 0.d0
|
|
||||||
htot = 0.d0
|
|
||||||
|
|
||||||
call bitstring_to_list_ab(key_i, occ, Ne, Nint)
|
|
||||||
|
|
||||||
do ispin = 1, 2
|
|
||||||
do i = 1, Ne(ispin)
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
hmono += mo_bi_ortho_tc_one_e(ii,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! alpha/beta two-body
|
|
||||||
ispin = 1
|
|
||||||
jspin = 2
|
|
||||||
do i = 1, Ne(ispin) ! electron 1 (so it can be associated to mu(r1))
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
do j = 1, Ne(jspin) ! electron 2
|
|
||||||
jj = occ(j,jspin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(jj,ii,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! alpha/alpha two-body
|
|
||||||
do i = 1, Ne(ispin)
|
|
||||||
ii = occ(i,ispin)
|
|
||||||
do j = i+1, Ne(ispin)
|
|
||||||
jj = occ(j,ispin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
! beta/beta two-body
|
|
||||||
do i = 1, Ne(jspin)
|
|
||||||
ii = occ(i,jspin)
|
|
||||||
do j = i+1, Ne(jspin)
|
|
||||||
jj = occ(j,jspin)
|
|
||||||
htwoe += mo_bi_ortho_tc_two_e(ii,jj,ii,jj) - mo_bi_ortho_tc_two_e(ii,jj,jj,ii)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
htot = hmono + htwoe
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
subroutine double_htilde_mu_mat_bi_ortho_slow(Nint, key_j, key_i, hmono, htwoe, htot)
|
||||||
|
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
@ -88,7 +88,7 @@ subroutine test_slater_tc_opt
|
|||||||
i_count = 0.d0
|
i_count = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = 1,N_det
|
do j = 1,N_det
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||||
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hnewmono, hnewtwoe, hnewthree, hnewtot)
|
||||||
if(dabs(htot).gt.1.d-15)then
|
if(dabs(htot).gt.1.d-15)then
|
||||||
i_count += 1.D0
|
i_count += 1.D0
|
||||||
@ -124,7 +124,7 @@ subroutine timing_tot
|
|||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
|
! call get_excitation_degree(psi_det(1,1,j), psi_det(1,1,i),degree,N_int)
|
||||||
i_count += 1.d0
|
i_count += 1.d0
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
@ -171,7 +171,7 @@ subroutine timing_diag
|
|||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
do j = i,i
|
do j = i,i
|
||||||
i_count += 1.d0
|
i_count += 1.d0
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
@ -208,7 +208,7 @@ subroutine timing_single
|
|||||||
if(degree.ne.1)cycle
|
if(degree.ne.1)cycle
|
||||||
i_count += 1.d0
|
i_count += 1.d0
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
accu += wall1 - wall0
|
accu += wall1 - wall0
|
||||||
enddo
|
enddo
|
||||||
@ -250,7 +250,7 @@ subroutine timing_double
|
|||||||
if(degree.ne.2)cycle
|
if(degree.ne.2)cycle
|
||||||
i_count += 1.d0
|
i_count += 1.d0
|
||||||
call wall_time(wall0)
|
call wall_time(wall0)
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j), psi_det(1,1,i), N_int, hmono, htwoe, hthree, htot)
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
accu += wall1 - wall0
|
accu += wall1 - wall0
|
||||||
enddo
|
enddo
|
59
plugins/local/spher_harm/.gitignore
vendored
Normal file
59
plugins/local/spher_harm/.gitignore
vendored
Normal file
@ -0,0 +1,59 @@
|
|||||||
|
IRPF90_temp/
|
||||||
|
IRPF90_man/
|
||||||
|
build.ninja
|
||||||
|
irpf90.make
|
||||||
|
ezfio_interface.irp.f
|
||||||
|
irpf90_entities
|
||||||
|
tags
|
||||||
|
Makefile
|
||||||
|
ao_basis
|
||||||
|
ao_one_e_ints
|
||||||
|
ao_two_e_erf_ints
|
||||||
|
ao_two_e_ints
|
||||||
|
aux_quantities
|
||||||
|
becke_numerical_grid
|
||||||
|
bitmask
|
||||||
|
cis
|
||||||
|
cisd
|
||||||
|
cipsi
|
||||||
|
davidson
|
||||||
|
davidson_dressed
|
||||||
|
davidson_undressed
|
||||||
|
density_for_dft
|
||||||
|
determinants
|
||||||
|
dft_keywords
|
||||||
|
dft_utils_in_r
|
||||||
|
dft_utils_one_e
|
||||||
|
dft_utils_two_body
|
||||||
|
dressing
|
||||||
|
dummy
|
||||||
|
electrons
|
||||||
|
ezfio_files
|
||||||
|
fci
|
||||||
|
generators_cas
|
||||||
|
generators_full
|
||||||
|
hartree_fock
|
||||||
|
iterations
|
||||||
|
kohn_sham
|
||||||
|
kohn_sham_rs
|
||||||
|
mo_basis
|
||||||
|
mo_guess
|
||||||
|
mo_one_e_ints
|
||||||
|
mo_two_e_erf_ints
|
||||||
|
mo_two_e_ints
|
||||||
|
mpi
|
||||||
|
mrpt_utils
|
||||||
|
nuclei
|
||||||
|
perturbation
|
||||||
|
pseudo
|
||||||
|
psiref_cas
|
||||||
|
psiref_utils
|
||||||
|
scf_utils
|
||||||
|
selectors_cassd
|
||||||
|
selectors_full
|
||||||
|
selectors_utils
|
||||||
|
single_ref_method
|
||||||
|
slave
|
||||||
|
tools
|
||||||
|
utils
|
||||||
|
zmq
|
1
plugins/local/spher_harm/NEED
Normal file
1
plugins/local/spher_harm/NEED
Normal file
@ -0,0 +1 @@
|
|||||||
|
dft_utils_in_r
|
7
plugins/local/spher_harm/README.rst
Normal file
7
plugins/local/spher_harm/README.rst
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
==========
|
||||||
|
spher_harm
|
||||||
|
==========
|
||||||
|
|
||||||
|
Routines for spherical Harmonics evaluation in real space.
|
||||||
|
The main routine is "spher_harm_func_r3(r,l,m,re_ylm, im_ylm)".
|
||||||
|
The test routine is "test_spher_harm" where everything is explained in details.
|
50
plugins/local/spher_harm/assoc_gaus_pol.irp.f
Normal file
50
plugins/local/spher_harm/assoc_gaus_pol.irp.f
Normal file
@ -0,0 +1,50 @@
|
|||||||
|
double precision function plgndr(l,m,x)
|
||||||
|
integer, intent(in) :: l,m
|
||||||
|
double precision, intent(in) :: x
|
||||||
|
BEGIN_DOC
|
||||||
|
! associated Legenre polynom P_l,m(x). Used for the Y_lm(theta,phi)
|
||||||
|
! Taken from https://iate.oac.uncor.edu/~mario/materia/nr/numrec/f6-8.pdf
|
||||||
|
END_DOC
|
||||||
|
integer :: i,ll
|
||||||
|
double precision :: fact,pll,pmm,pmmp1,somx2
|
||||||
|
if(m.lt.0.or.m.gt.l.or.dabs(x).gt.1.d0)then
|
||||||
|
print*,'bad arguments in plgndr'
|
||||||
|
pause
|
||||||
|
endif
|
||||||
|
pmm=1.d0
|
||||||
|
if(m.gt.0) then
|
||||||
|
somx2=dsqrt((1.d0-x)*(1.d0+x))
|
||||||
|
fact=1.d0
|
||||||
|
do i=1,m
|
||||||
|
pmm=-pmm*fact*somx2
|
||||||
|
fact=fact+2.d0
|
||||||
|
enddo
|
||||||
|
endif ! m > 0
|
||||||
|
if(l.eq.m) then
|
||||||
|
plgndr=pmm
|
||||||
|
else
|
||||||
|
pmmp1=x*(2*m+1)*pmm ! Compute P_m+1^m
|
||||||
|
if(l.eq.m+1) then
|
||||||
|
plgndr=pmmp1
|
||||||
|
else ! Compute P_l^m, l> m+1
|
||||||
|
do ll=m+2,l
|
||||||
|
pll=(x*dble(2*ll-1)*pmmp1-dble(ll+m-1)*pmm)/(ll-m)
|
||||||
|
pmm=pmmp1
|
||||||
|
pmmp1=pll
|
||||||
|
enddo
|
||||||
|
plgndr=pll
|
||||||
|
endif ! l.eq.m+1
|
||||||
|
endif ! l.eq.m
|
||||||
|
return
|
||||||
|
end
|
||||||
|
|
||||||
|
double precision function ortho_assoc_gaus_pol(l1,m1,l2)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: l1,m1,l2
|
||||||
|
double precision :: fact
|
||||||
|
if(l1.ne.l2)then
|
||||||
|
ortho_assoc_gaus_pol= 0.d0
|
||||||
|
else
|
||||||
|
ortho_assoc_gaus_pol = 2.d0*fact(l1+m1) / (dble(2*l1+1)*fact(l1-m1))
|
||||||
|
endif
|
||||||
|
end
|
231
plugins/local/spher_harm/routines_test.irp.f
Normal file
231
plugins/local/spher_harm/routines_test.irp.f
Normal file
@ -0,0 +1,231 @@
|
|||||||
|
subroutine test_spher_harm
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! routine to test the generic spherical harmonics routine "spher_harm_func_r3" from R^3 --> C
|
||||||
|
!
|
||||||
|
! We test <Y_l1,m1|Y_l2,m2> = delta_m1,m2 delta_l1,l2
|
||||||
|
!
|
||||||
|
! The test is done through the integration on a sphere with the Lebedev grid.
|
||||||
|
END_DOC
|
||||||
|
include 'constants.include.F'
|
||||||
|
integer :: l1,m1,i,l2,m2,lmax
|
||||||
|
double precision :: r(3),weight,accu_re, accu_im,accu
|
||||||
|
double precision :: re_ylm_1, im_ylm_1,re_ylm_2, im_ylm_2
|
||||||
|
double precision :: theta,phi,r_abs
|
||||||
|
lmax = 5 ! Maximum angular momentum until which we are going to test orthogonality conditions
|
||||||
|
do l1 = 0,lmax
|
||||||
|
do m1 = -l1 ,l1
|
||||||
|
do l2 = 0,lmax
|
||||||
|
do m2 = -l2 ,l2
|
||||||
|
accu_re = 0.d0 ! accumulator for the REAL part of <Y_l1,m1|Y_l2,m2>
|
||||||
|
accu_im = 0.d0 ! accumulator for the IMAGINARY part of <Y_l1,m1|Y_l2,m2>
|
||||||
|
accu = 0.d0 ! accumulator for the weights ==> should be \int dOmega == 4 pi
|
||||||
|
! <l1,m1|l2,m2> = \int dOmega Y_l1,m1^* Y_l2,m2
|
||||||
|
! \approx \sum_i W_i Y_l1,m1^*(r_i) Y_l2,m2(r_i) WITH r_i being on the spher of radius 1
|
||||||
|
do i = 1, n_points_integration_angular
|
||||||
|
r(1:3) = angular_quadrature_points(i,1:3) ! ith Lebedev point (x,y,z) on the sphere of radius 1
|
||||||
|
weight = weights_angular_points(i) ! associated Lebdev weight not necessarily positive
|
||||||
|
|
||||||
|
!!!!!!!!!!! Test of the Cartesian --> Spherical coordinates
|
||||||
|
! theta MUST belong to [0,pi] and phi to [0,2pi]
|
||||||
|
! gets the cartesian to spherical change of coordinates
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
if(theta.gt.pi.or.theta.lt.0.d0)then
|
||||||
|
print*,'pb with theta, it should be in [0,pi]',theta
|
||||||
|
print*,r
|
||||||
|
endif
|
||||||
|
if(phi.gt.2.d0*pi.or.phi.lt.0.d0)then
|
||||||
|
print*,'pb with phi, it should be in [0,2 pi]',phi/pi
|
||||||
|
print*,r
|
||||||
|
endif
|
||||||
|
|
||||||
|
!!!!!!!!!!! Routines returning the Spherical harmonics on the grid point
|
||||||
|
call spher_harm_func_r3(r,l1,m1,re_ylm_1, im_ylm_1)
|
||||||
|
call spher_harm_func_r3(r,l2,m2,re_ylm_2, im_ylm_2)
|
||||||
|
|
||||||
|
!!!!!!!!!!! Integration of Y_l1,m1^*(r) Y_l2,m2(r)
|
||||||
|
! = \int dOmega (re_ylm_1 -i im_ylm_1) * (re_ylm_2 +i im_ylm_2)
|
||||||
|
! = \int dOmega (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2) +i (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
|
||||||
|
accu_re += weight * (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2)
|
||||||
|
accu_im += weight * (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
|
||||||
|
accu += weight
|
||||||
|
enddo
|
||||||
|
! Test that the sum of the weights is 4 pi
|
||||||
|
if(dabs(accu - dfour_pi).gt.1.d-6)then
|
||||||
|
print*,'Problem !! The sum of the Lebedev weight is not 4 pi ..'
|
||||||
|
print*,accu
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
! Test for the delta l1,l2 and delta m1,m2
|
||||||
|
!
|
||||||
|
! Test for the off-diagonal part of the Kronecker delta
|
||||||
|
if(l1.ne.l2.or.m1.ne.m2)then
|
||||||
|
if(dabs(accu_re).gt.1.d-6.or.dabs(accu_im).gt.1.d-6)then
|
||||||
|
print*,'pb OFF DIAG !!!!! '
|
||||||
|
print*,'l1,m1,l2,m2',l1,m1,l2,m2
|
||||||
|
print*,'accu_re = ',accu_re
|
||||||
|
print*,'accu_im = ',accu_im
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
! Test for the diagonal part of the Kronecker delta
|
||||||
|
if(l1==l2.and.m1==m2)then
|
||||||
|
if(dabs(accu_re-1.d0).gt.1.d-5.or.dabs(accu_im).gt.1.d-6)then
|
||||||
|
print*,'pb DIAG !!!!! '
|
||||||
|
print*,'l1,m1,l2,m2',l1,m1,l2,m2
|
||||||
|
print*,'accu_re = ',accu_re
|
||||||
|
print*,'accu_im = ',accu_im
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine test_cart
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! test for the cartesian --> spherical change of coordinates
|
||||||
|
!
|
||||||
|
! test the routine "cartesian_to_spherical" such that the polar angle theta ranges in [0,pi]
|
||||||
|
!
|
||||||
|
! and the asymuthal angle phi ranges in [0,2pi]
|
||||||
|
END_DOC
|
||||||
|
include 'constants.include.F'
|
||||||
|
double precision :: r(3),theta,phi,r_abs
|
||||||
|
print*,''
|
||||||
|
r = 0.d0
|
||||||
|
r(1) = 1.d0
|
||||||
|
r(2) = 1.d0
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
print*,r
|
||||||
|
print*,phi/pi
|
||||||
|
print*,''
|
||||||
|
r = 0.d0
|
||||||
|
r(1) =-1.d0
|
||||||
|
r(2) = 1.d0
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
print*,r
|
||||||
|
print*,phi/pi
|
||||||
|
print*,''
|
||||||
|
r = 0.d0
|
||||||
|
r(1) =-1.d0
|
||||||
|
r(2) =-1.d0
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
print*,r
|
||||||
|
print*,phi/pi
|
||||||
|
print*,''
|
||||||
|
r = 0.d0
|
||||||
|
r(1) = 1.d0
|
||||||
|
r(2) =-1.d0
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
print*,r
|
||||||
|
print*,phi/pi
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine test_brutal_spheric
|
||||||
|
implicit none
|
||||||
|
include 'constants.include.F'
|
||||||
|
BEGIN_DOC
|
||||||
|
! Test for the <Y_l1,m1|Y_l2,m2> = delta_m1,m2 delta_l1,l2 using the following two dimentional integration
|
||||||
|
!
|
||||||
|
! \int_0^2pi d Phi \int_-1^+1 d(cos(Theta)) Y_l1,m1^*(Theta,Phi) Y_l2,m2(Theta,Phi)
|
||||||
|
!
|
||||||
|
!= \int_0^2pi d Phi \int_0^pi dTheta sin(Theta) Y_l1,m1^*(Theta,Phi) Y_l2,m2(Theta,Phi)
|
||||||
|
!
|
||||||
|
! Allows to test for the general functions "spher_harm_func_m_pos" with "spher_harm_func_expl"
|
||||||
|
END_DOC
|
||||||
|
integer :: itheta, iphi,ntheta,nphi
|
||||||
|
double precision :: theta_min, theta_max, dtheta,theta
|
||||||
|
double precision :: phi_min, phi_max, dphi,phi
|
||||||
|
double precision :: accu_re, accu_im,weight
|
||||||
|
double precision :: re_ylm_1, im_ylm_1 ,re_ylm_2, im_ylm_2,accu
|
||||||
|
integer :: l1,m1,i,l2,m2,lmax
|
||||||
|
phi_min = 0.d0
|
||||||
|
phi_max = 2.D0 * pi
|
||||||
|
theta_min = 0.d0
|
||||||
|
theta_max = 1.D0 * pi
|
||||||
|
ntheta = 1000
|
||||||
|
nphi = 1000
|
||||||
|
dphi = (phi_max - phi_min)/dble(nphi)
|
||||||
|
dtheta = (theta_max - theta_min)/dble(ntheta)
|
||||||
|
|
||||||
|
lmax = 2
|
||||||
|
do l1 = 0,lmax
|
||||||
|
do m1 = 0 ,l1
|
||||||
|
do l2 = 0,lmax
|
||||||
|
do m2 = 0 ,l2
|
||||||
|
accu_re = 0.d0
|
||||||
|
accu_im = 0.d0
|
||||||
|
accu = 0.d0
|
||||||
|
theta = theta_min
|
||||||
|
do itheta = 1, ntheta
|
||||||
|
phi = phi_min
|
||||||
|
do iphi = 1, nphi
|
||||||
|
! call spher_harm_func_expl(l1,m1,theta,phi,re_ylm_1, im_ylm_1)
|
||||||
|
! call spher_harm_func_expl(l2,m2,theta,phi,re_ylm_2, im_ylm_2)
|
||||||
|
call spher_harm_func_m_pos(l1,m1,theta,phi,re_ylm_1, im_ylm_1)
|
||||||
|
call spher_harm_func_m_pos(l2,m2,theta,phi,re_ylm_2, im_ylm_2)
|
||||||
|
weight = dtheta * dphi * dsin(theta)
|
||||||
|
accu_re += weight * (re_ylm_1*re_ylm_2 + im_ylm_1*im_ylm_2)
|
||||||
|
accu_im += weight * (im_ylm_2*re_ylm_1 - im_ylm_1*re_ylm_2)
|
||||||
|
accu += weight
|
||||||
|
phi += dphi
|
||||||
|
enddo
|
||||||
|
theta += dtheta
|
||||||
|
enddo
|
||||||
|
print*,'l1,m1,l2,m2',l1,m1,l2,m2
|
||||||
|
print*,'accu_re = ',accu_re
|
||||||
|
print*,'accu_im = ',accu_im
|
||||||
|
print*,'accu = ',accu
|
||||||
|
if(l1.ne.l2.or.m1.ne.m2)then
|
||||||
|
if(dabs(accu_re).gt.1.d-6.or.dabs(accu_im).gt.1.d-6)then
|
||||||
|
print*,'pb OFF DIAG !!!!! '
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
if(l1==l2.and.m1==m2)then
|
||||||
|
if(dabs(accu_re-1.d0).gt.1.d-5.or.dabs(accu_im).gt.1.d-6)then
|
||||||
|
print*,'pb DIAG !!!!! '
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine test_assoc_leg_pol
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Test for the associated Legendre Polynoms. The test is done through the orthogonality condition.
|
||||||
|
END_DOC
|
||||||
|
print *, 'Hello world'
|
||||||
|
integer :: l1,m1,ngrid,i,l2,m2
|
||||||
|
l1 = 0
|
||||||
|
m1 = 0
|
||||||
|
l2 = 2
|
||||||
|
m2 = 0
|
||||||
|
double precision :: x, dx,xmax,accu,xmin
|
||||||
|
double precision :: plgndr,func_1,func_2,ortho_assoc_gaus_pol
|
||||||
|
ngrid = 100000
|
||||||
|
xmax = 1.d0
|
||||||
|
xmin = -1.d0
|
||||||
|
dx = (xmax-xmin)/dble(ngrid)
|
||||||
|
do l2 = 0,10
|
||||||
|
x = xmin
|
||||||
|
accu = 0.d0
|
||||||
|
do i = 1, ngrid
|
||||||
|
func_1 = plgndr(l1,m1,x)
|
||||||
|
func_2 = plgndr(l2,m2,x)
|
||||||
|
write(33,*)x, func_1,func_2
|
||||||
|
accu += func_1 * func_2 * dx
|
||||||
|
x += dx
|
||||||
|
enddo
|
||||||
|
print*,'l2 = ',l2
|
||||||
|
print*,'accu = ',accu
|
||||||
|
print*,ortho_assoc_gaus_pol(l1,m1,l2)
|
||||||
|
enddo
|
||||||
|
end
|
7
plugins/local/spher_harm/spher_harm.irp.f
Normal file
7
plugins/local/spher_harm/spher_harm.irp.f
Normal file
@ -0,0 +1,7 @@
|
|||||||
|
program spher_harm
|
||||||
|
implicit none
|
||||||
|
! call test_spher_harm
|
||||||
|
! call test_cart
|
||||||
|
call test_brutal_spheric
|
||||||
|
end
|
||||||
|
|
151
plugins/local/spher_harm/spher_harm_func.irp.f
Normal file
151
plugins/local/spher_harm/spher_harm_func.irp.f
Normal file
@ -0,0 +1,151 @@
|
|||||||
|
subroutine spher_harm_func_r3(r,l,m,re_ylm, im_ylm)
|
||||||
|
implicit none
|
||||||
|
integer, intent(in) :: l,m
|
||||||
|
double precision, intent(in) :: r(3)
|
||||||
|
double precision, intent(out) :: re_ylm, im_ylm
|
||||||
|
|
||||||
|
double precision :: theta, phi,r_abs
|
||||||
|
call cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
call spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine spher_harm_func_m_pos(l,m,theta,phi,re_ylm, im_ylm)
|
||||||
|
include 'constants.include.F'
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Y_lm(theta,phi) with m >0
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: theta, phi
|
||||||
|
integer, intent(in) :: l,m
|
||||||
|
double precision, intent(out):: re_ylm,im_ylm
|
||||||
|
double precision :: prefact,fact,cos_theta,plgndr,p_lm
|
||||||
|
double precision :: tmp
|
||||||
|
prefact = dble(2*l+1)*fact(l-m)/(dfour_pi * fact(l+m))
|
||||||
|
prefact = dsqrt(prefact)
|
||||||
|
cos_theta = dcos(theta)
|
||||||
|
p_lm = plgndr(l,m,cos_theta)
|
||||||
|
tmp = prefact * p_lm
|
||||||
|
re_ylm = dcos(dble(m)*phi) * tmp
|
||||||
|
im_ylm = dsin(dble(m)*phi) * tmp
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine spher_harm_func(l,m,theta,phi,re_ylm, im_ylm)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Y_lm(theta,phi) with -l<m<+l
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: theta, phi
|
||||||
|
integer, intent(in) :: l,m
|
||||||
|
double precision, intent(out):: re_ylm,im_ylm
|
||||||
|
double precision :: re_ylm_pos,im_ylm_pos,tmp
|
||||||
|
integer :: minus_m
|
||||||
|
if(abs(m).gt.l)then
|
||||||
|
print*,'|m| > l in spher_harm_func !! stopping ...'
|
||||||
|
stop
|
||||||
|
endif
|
||||||
|
if(m.ge.0)then
|
||||||
|
call spher_harm_func_m_pos(l,m,theta,phi,re_ylm_pos, im_ylm_pos)
|
||||||
|
re_ylm = re_ylm_pos
|
||||||
|
im_ylm = im_ylm_pos
|
||||||
|
else
|
||||||
|
minus_m = -m !> 0
|
||||||
|
call spher_harm_func_m_pos(l,minus_m,theta,phi,re_ylm_pos, im_ylm_pos)
|
||||||
|
tmp = (-1)**minus_m
|
||||||
|
re_ylm = tmp * re_ylm_pos
|
||||||
|
im_ylm = -tmp * im_ylm_pos ! complex conjugate
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
subroutine cartesian_to_spherical(r,theta,phi,r_abs)
|
||||||
|
implicit none
|
||||||
|
double precision, intent(in) :: r(3)
|
||||||
|
double precision, intent(out):: theta, phi,r_abs
|
||||||
|
double precision :: r_2,x_2_y_2,tmp
|
||||||
|
include 'constants.include.F'
|
||||||
|
x_2_y_2 = r(1)*r(1) + r(2)*r(2)
|
||||||
|
r_2 = x_2_y_2 + r(3)*r(3)
|
||||||
|
r_abs = dsqrt(r_2)
|
||||||
|
|
||||||
|
if(r_abs.gt.1.d-20)then
|
||||||
|
theta = dacos(r(3)/r_abs)
|
||||||
|
else
|
||||||
|
theta = 0.d0
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(.true.)then
|
||||||
|
if(dabs(r(1)).gt.0.d0)then
|
||||||
|
tmp = datan(r(2)/r(1))
|
||||||
|
! phi = datan2(r(2),r(1))
|
||||||
|
endif
|
||||||
|
! From Wikipedia on Spherical Harmonics
|
||||||
|
if(r(1).gt.0.d0)then
|
||||||
|
phi = tmp
|
||||||
|
else if(r(1).lt.0.d0.and.r(2).ge.0.d0)then
|
||||||
|
phi = tmp + pi
|
||||||
|
else if(r(1).lt.0.d0.and.r(2).lt.0.d0)then
|
||||||
|
phi = tmp - pi
|
||||||
|
else if(r(1)==0.d0.and.r(2).gt.0.d0)then
|
||||||
|
phi = 0.5d0*pi
|
||||||
|
else if(r(1)==0.d0.and.r(2).lt.0.d0)then
|
||||||
|
phi =-0.5d0*pi
|
||||||
|
else if(r(1)==0.d0.and.r(2)==0.d0)then
|
||||||
|
phi = 0.d0
|
||||||
|
endif
|
||||||
|
if(r(2).lt.0.d0.and.r(1).le.0.d0)then
|
||||||
|
tmp = pi - dabs(phi)
|
||||||
|
phi = pi + tmp
|
||||||
|
else if(r(2).lt.0.d0.and.r(1).gt.0.d0)then
|
||||||
|
phi = dtwo_pi + phi
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(.false.)then
|
||||||
|
x_2_y_2 = dsqrt(x_2_y_2)
|
||||||
|
if(dabs(x_2_y_2).gt.1.d-20.and.dabs(r(2)).gt.1.d-20)then
|
||||||
|
phi = dabs(r(2))/r(2) * dacos(r(1)/x_2_y_2)
|
||||||
|
else
|
||||||
|
phi = 0.d0
|
||||||
|
endif
|
||||||
|
endif
|
||||||
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine spher_harm_func_expl(l,m,theta,phi,re_ylm, im_ylm)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Y_lm(theta,phi) with -l<m<+l and 0<= l <=2
|
||||||
|
!
|
||||||
|
END_DOC
|
||||||
|
double precision, intent(in) :: theta, phi
|
||||||
|
integer, intent(in) :: l,m
|
||||||
|
double precision, intent(out):: re_ylm,im_ylm
|
||||||
|
double precision :: tmp
|
||||||
|
include 'constants.include.F'
|
||||||
|
if(l==0.and.m==0)then
|
||||||
|
re_ylm = 0.5d0 * inv_sq_pi
|
||||||
|
im_ylm = 0.d0
|
||||||
|
else if(l==1.and.m==1)then
|
||||||
|
tmp = - inv_sq_pi * dsqrt(3.d0/8.d0) * dsin(theta)
|
||||||
|
re_ylm = tmp * dcos(phi)
|
||||||
|
im_ylm = tmp * dsin(phi)
|
||||||
|
else if(l==1.and.m==0)then
|
||||||
|
tmp = inv_sq_pi * dsqrt(3.d0/4.d0) * dcos(theta)
|
||||||
|
re_ylm = tmp
|
||||||
|
im_ylm = 0.d0
|
||||||
|
else if(l==2.and.m==2)then
|
||||||
|
tmp = 0.25d0 * inv_sq_pi * dsqrt(0.5d0*15.d0) * dsin(theta)*dsin(theta)
|
||||||
|
re_ylm = tmp * dcos(2.d0*phi)
|
||||||
|
im_ylm = tmp * dsin(2.d0*phi)
|
||||||
|
else if(l==2.and.m==1)then
|
||||||
|
tmp = - inv_sq_pi * dsqrt(15.d0/8.d0) * dsin(theta) * dcos(theta)
|
||||||
|
re_ylm = tmp * dcos(phi)
|
||||||
|
im_ylm = tmp * dsin(phi)
|
||||||
|
else if(l==2.and.m==0)then
|
||||||
|
tmp = dsqrt(5.d0/4.d0) * inv_sq_pi* (1.5d0*dcos(theta)*dcos(theta)-0.5d0)
|
||||||
|
re_ylm = tmp
|
||||||
|
im_ylm = 0.d0
|
||||||
|
endif
|
||||||
|
end
|
@ -9,3 +9,14 @@ interface: ezfio
|
|||||||
doc: Coefficients for the right wave function
|
doc: Coefficients for the right wave function
|
||||||
type: double precision
|
type: double precision
|
||||||
size: (determinants.n_det,determinants.n_states)
|
size: (determinants.n_det,determinants.n_states)
|
||||||
|
|
||||||
|
[tc_gs_energy]
|
||||||
|
type: Threshold
|
||||||
|
doc: TC GS Energy
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
[tc_gs_var]
|
||||||
|
type: Threshold
|
||||||
|
doc: TC GS VAR
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
|
@ -1,6 +1,2 @@
|
|||||||
bi_ort_ints
|
|
||||||
bi_ortho_mos
|
|
||||||
tc_keywords
|
|
||||||
non_hermit_dav
|
|
||||||
dav_general_mat
|
|
||||||
tc_scf
|
tc_scf
|
||||||
|
slater_tc
|
||||||
|
2
plugins/local/tc_bi_ortho/TODO
Normal file
2
plugins/local/tc_bi_ortho/TODO
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
S^2 !!
|
||||||
|
Bi orthonormalize the eigenvectors of H_tc after Davidson or lapack
|
@ -2,7 +2,7 @@
|
|||||||
BEGIN_PROVIDER [ double precision, e_tilde_00]
|
BEGIN_PROVIDER [ double precision, e_tilde_00]
|
||||||
implicit none
|
implicit none
|
||||||
double precision :: hmono,htwoe,hthree,htot
|
double precision :: hmono,htwoe,hthree,htot
|
||||||
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
|
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,htot)
|
||||||
e_tilde_00 = htot
|
e_tilde_00 = htot
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -18,16 +18,15 @@
|
|||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
||||||
if(degree == 1 .or. degree == 2)then
|
if(degree == 1 .or. degree == 2)then
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
||||||
delta_e = e_tilde_00 - e_i0
|
delta_e = e_tilde_00 - e_i0
|
||||||
coef_pt1 = htilde_ij / delta_e
|
coef_pt1 = htilde_ij / delta_e
|
||||||
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
||||||
e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
|
e_pt2_tc_bi_orth += coef_pt1 * htilde_ij
|
||||||
if(degree == 1)then
|
if(degree == 1)then
|
||||||
e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
|
e_pt2_tc_bi_orth_single += coef_pt1 * htilde_ij
|
||||||
else
|
else
|
||||||
! print*,'coef_pt1, e_pt2',coef_pt1,coef_pt1 * htilde_ij
|
|
||||||
e_pt2_tc_bi_orth_double += coef_pt1 * htilde_ij
|
e_pt2_tc_bi_orth_double += coef_pt1 * htilde_ij
|
||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
@ -37,7 +36,7 @@
|
|||||||
BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
|
BEGIN_PROVIDER [ double precision, e_tilde_bi_orth_00]
|
||||||
implicit none
|
implicit none
|
||||||
double precision :: hmono,htwoe,hthree,htilde_ij
|
double precision :: hmono,htwoe,hthree,htilde_ij
|
||||||
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
|
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,HF_bitmask,N_int,hmono,htwoe,hthree,e_tilde_bi_orth_00)
|
||||||
e_tilde_bi_orth_00 += nuclear_repulsion
|
e_tilde_bi_orth_00 += nuclear_repulsion
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
@ -57,7 +56,7 @@
|
|||||||
e_corr_double_bi_orth = 0.d0
|
e_corr_double_bi_orth = 0.d0
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
|
||||||
call htilde_mu_mat_bi_ortho_slow(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
call htilde_mu_mat_opt_bi_ortho(HF_bitmask,psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
||||||
if(degree == 1)then
|
if(degree == 1)then
|
||||||
e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
|
e_corr_single_bi_orth += reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1)
|
||||||
e_corr_single_bi_orth_abs += dabs(reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1))
|
e_corr_single_bi_orth_abs += dabs(reigvec_tc_bi_orth(i,1) * htilde_ij/reigvec_tc_bi_orth(1,1))
|
||||||
@ -80,7 +79,7 @@
|
|||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
|
accu += reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(i,1)
|
||||||
do j = 1, N_det
|
do j = 1, N_det
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,j),psi_det(1,1,i),N_int,hmono,htwoe,hthree,htilde_ij)
|
||||||
e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
|
e_tc_left_right += htilde_ij * reigvec_tc_bi_orth(i,1) * leigvec_tc_bi_orth(j,1)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
@ -99,8 +98,8 @@ BEGIN_PROVIDER [ double precision, coef_pt1_bi_ortho, (N_det)]
|
|||||||
if(degree==0)then
|
if(degree==0)then
|
||||||
coef_pt1_bi_ortho(i) = 1.d0
|
coef_pt1_bi_ortho(i) = 1.d0
|
||||||
else
|
else
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),HF_bitmask,N_int,hmono,htwoe,hthree,htilde_ij)
|
||||||
call htilde_mu_mat_bi_ortho_slow(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
call htilde_mu_mat_opt_bi_ortho(psi_det(1,1,i),psi_det(1,1,i),N_int,hmono,htwoe,hthree,e_i0)
|
||||||
delta_e = e_tilde_00 - e_i0
|
delta_e = e_tilde_00 - e_i0
|
||||||
coef_pt1 = htilde_ij / delta_e
|
coef_pt1 = htilde_ij / delta_e
|
||||||
coef_pt1_bi_ortho(i)= coef_pt1
|
coef_pt1_bi_ortho(i)= coef_pt1
|
||||||
|
@ -1,32 +0,0 @@
|
|||||||
program print_tc_energy
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
! TODO : Put the documentation of the program here
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
|
|
||||||
print *, 'Hello world'
|
|
||||||
|
|
||||||
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
|
|
||||||
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
|
|
||||||
|
|
||||||
PROVIDE j2e_type
|
|
||||||
PROVIDE j1e_type
|
|
||||||
PROVIDE env_type
|
|
||||||
|
|
||||||
print *, ' j2e_type = ', j2e_type
|
|
||||||
print *, ' j1e_type = ', j1e_type
|
|
||||||
print *, ' env_type = ', env_type
|
|
||||||
|
|
||||||
call write_tc_energy()
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
@ -1,129 +0,0 @@
|
|||||||
program pt2_tc_cisd
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! TODO : Reads psi_det in the EZFIO folder and prints out the left- and right-eigenvectors together
|
|
||||||
! with the energy. Saves the left-right wave functions at the end.
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
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
|
|
||||||
|
|
||||||
read_wf = .True.
|
|
||||||
touch read_wf
|
|
||||||
|
|
||||||
print*, ' nb of states = ', N_states
|
|
||||||
print*, ' nb of det = ', N_det
|
|
||||||
call routine_diag()
|
|
||||||
|
|
||||||
call routine
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine
|
|
||||||
implicit none
|
|
||||||
integer :: i,h1,p1,h2,p2,s1,s2,degree
|
|
||||||
double precision :: h0i,hi0,e00,ei,delta_e
|
|
||||||
double precision :: norm,e_corr,coef,e_corr_pos,e_corr_neg,e_corr_abs
|
|
||||||
|
|
||||||
integer :: exc(0:2,2,2)
|
|
||||||
double precision :: phase
|
|
||||||
double precision :: eh1,ep1,eh2,ep2
|
|
||||||
|
|
||||||
norm = 0.d0
|
|
||||||
e_corr = 0.d0
|
|
||||||
e_corr_abs = 0.d0
|
|
||||||
e_corr_pos = 0.d0
|
|
||||||
e_corr_neg = 0.d0
|
|
||||||
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,1), N_int, e00)
|
|
||||||
do i = 2, N_det
|
|
||||||
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,1), N_int, hi0)
|
|
||||||
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,1), psi_det(1,1,i), N_int, h0i)
|
|
||||||
call htilde_mu_mat_bi_ortho_tot_slow(psi_det(1,1,i), psi_det(1,1,i), N_int, ei)
|
|
||||||
call get_excitation_degree(psi_det(1,1,1), psi_det(1,1,i),degree,N_int)
|
|
||||||
call get_excitation(psi_det(1,1,1), psi_det(1,1,i),exc,degree,phase,N_int)
|
|
||||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
|
||||||
eh1 = Fock_matrix_tc_diag_mo_tot(h1)
|
|
||||||
ep1 = Fock_matrix_tc_diag_mo_tot(p1)
|
|
||||||
delta_e = eh1 - ep1
|
|
||||||
if (degree==2)then
|
|
||||||
eh2 = Fock_matrix_tc_diag_mo_tot(h2)
|
|
||||||
ep2 = Fock_matrix_tc_diag_mo_tot(p2)
|
|
||||||
delta_e += eh2 - ep2
|
|
||||||
endif
|
|
||||||
! delta_e = e00 - ei
|
|
||||||
coef = hi0/delta_e
|
|
||||||
norm += coef*coef
|
|
||||||
e_corr = coef* h0i
|
|
||||||
if(e_corr.lt.0.d0)then
|
|
||||||
e_corr_neg += e_corr
|
|
||||||
elseif(e_corr.gt.0.d0)then
|
|
||||||
e_corr_pos += e_corr
|
|
||||||
endif
|
|
||||||
e_corr_abs += dabs(e_corr)
|
|
||||||
enddo
|
|
||||||
print*,'e_corr_abs = ',e_corr_abs
|
|
||||||
print*,'e_corr_pos = ',e_corr_pos
|
|
||||||
print*,'e_corr_neg = ',e_corr_neg
|
|
||||||
print*,'norm = ',dsqrt(norm)
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
subroutine routine_diag()
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k
|
|
||||||
double precision :: dE
|
|
||||||
|
|
||||||
! provide eigval_right_tc_bi_orth
|
|
||||||
! provide overlap_bi_ortho
|
|
||||||
! provide htilde_matrix_elmt_bi_ortho
|
|
||||||
|
|
||||||
if(N_states .eq. 1) then
|
|
||||||
|
|
||||||
print*,'eigval_right_tc_bi_orth = ',eigval_right_tc_bi_orth(1)
|
|
||||||
print*,'e_tc_left_right = ',e_tc_left_right
|
|
||||||
print*,'e_tilde_bi_orth_00 = ',e_tilde_bi_orth_00
|
|
||||||
print*,'e_pt2_tc_bi_orth = ',e_pt2_tc_bi_orth
|
|
||||||
print*,'e_pt2_tc_bi_orth_single = ',e_pt2_tc_bi_orth_single
|
|
||||||
print*,'e_pt2_tc_bi_orth_double = ',e_pt2_tc_bi_orth_double
|
|
||||||
print*,'***'
|
|
||||||
print*,'e_corr_bi_orth = ',e_corr_bi_orth
|
|
||||||
print*,'e_corr_bi_orth_proj = ',e_corr_bi_orth_proj
|
|
||||||
print*,'e_corr_bi_orth_proj_abs = ',e_corr_bi_orth_proj_abs
|
|
||||||
print*,'e_corr_single_bi_orth = ',e_corr_single_bi_orth
|
|
||||||
print*,'e_corr_double_bi_orth = ',e_corr_double_bi_orth
|
|
||||||
print*,'e_corr_single_bi_orth_abs = ',e_corr_single_bi_orth_abs
|
|
||||||
print*,'e_corr_double_bi_orth_abs = ',e_corr_double_bi_orth_abs
|
|
||||||
print*,'Left/right eigenvectors'
|
|
||||||
do i = 1,N_det
|
|
||||||
write(*,'(I5,X,(100(F12.7,X)))')i,leigvec_tc_bi_orth(i,1),reigvec_tc_bi_orth(i,1),leigvec_tc_bi_orth(i,1)*reigvec_tc_bi_orth(i,1)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
else
|
|
||||||
|
|
||||||
print*,'eigval_right_tc_bi_orth : '
|
|
||||||
do i = 1, N_states
|
|
||||||
print*, i, eigval_right_tc_bi_orth(i)
|
|
||||||
enddo
|
|
||||||
|
|
||||||
print*,''
|
|
||||||
print*,'******************************************************'
|
|
||||||
print*,'TC Excitation energies (au) (eV)'
|
|
||||||
do i = 2, N_states
|
|
||||||
dE = eigval_right_tc_bi_orth(i) - eigval_right_tc_bi_orth(1)
|
|
||||||
print*, i, dE, dE/0.0367502d0
|
|
||||||
enddo
|
|
||||||
print*,''
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
end
|
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -1,140 +0,0 @@
|
|||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_diag_parrallel_spin_prov, (mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator ON A BI ORTHONORMAL BASIS
|
|
||||||
!
|
|
||||||
! three_e_diag_parrallel_spin_prov(m,j,i) = All combinations of the form <mji|-L|mji> for same spin matrix elements
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_diag_parrallel_spin_prov can be directly used to compute Slater rules with a + sign
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, m
|
|
||||||
double precision :: integral, wall1, wall0, three_e_diag_parrallel_spin
|
|
||||||
|
|
||||||
three_e_diag_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_diag_parrallel_spin_prov ...'
|
|
||||||
|
|
||||||
integral = three_e_diag_parrallel_spin(1,1,1) ! to provide all stuffs
|
|
||||||
call wall_time(wall0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,m,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_diag_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = j, mo_num
|
|
||||||
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin(m,j,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
do i = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, j
|
|
||||||
three_e_diag_parrallel_spin_prov(m,j,i) = three_e_diag_parrallel_spin_prov(j,m,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_diag_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_single_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF SINGLE EXCITATIONS AND BI ORTHO MOs
|
|
||||||
!
|
|
||||||
! three_e_single_parrallel_spin_prov(m,j,k,i) = All combination of <mjk|-L|mji> for same spin matrix elements
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
||||||
!
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k, m
|
|
||||||
double precision :: integral, wall1, wall0, three_e_single_parrallel_spin
|
|
||||||
|
|
||||||
three_e_single_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_single_parrallel_spin_prov ...'
|
|
||||||
|
|
||||||
integral = three_e_single_parrallel_spin(1,1,1,1)
|
|
||||||
call wall_time(wall0)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,k,m,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_single_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_single_parrallel_spin_prov(m,j,k,i) = three_e_single_parrallel_spin(m,j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_single_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
||||||
|
|
||||||
! ---
|
|
||||||
|
|
||||||
BEGIN_PROVIDER [ double precision, three_e_double_parrallel_spin_prov, (mo_num, mo_num, mo_num, mo_num, mo_num)]
|
|
||||||
|
|
||||||
BEGIN_DOC
|
|
||||||
!
|
|
||||||
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
|
|
||||||
!
|
|
||||||
! three_e_double_parrallel_spin_prov(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
|
|
||||||
!
|
|
||||||
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
|
|
||||||
END_DOC
|
|
||||||
|
|
||||||
implicit none
|
|
||||||
integer :: i, j, k, m, l
|
|
||||||
double precision :: integral, wall1, wall0, three_e_double_parrallel_spin
|
|
||||||
|
|
||||||
three_e_double_parrallel_spin_prov = 0.d0
|
|
||||||
print *, ' Providing the three_e_double_parrallel_spin_prov ...'
|
|
||||||
call wall_time(wall0)
|
|
||||||
|
|
||||||
integral = three_e_double_parrallel_spin(1,1,1,1,1)
|
|
||||||
!$OMP PARALLEL &
|
|
||||||
!$OMP DEFAULT (NONE) &
|
|
||||||
!$OMP PRIVATE (i,j,k,m,l,integral) &
|
|
||||||
!$OMP SHARED (mo_num,three_e_double_parrallel_spin_prov)
|
|
||||||
!$OMP DO SCHEDULE (dynamic)
|
|
||||||
do i = 1, mo_num
|
|
||||||
do k = 1, mo_num
|
|
||||||
do j = 1, mo_num
|
|
||||||
do l = 1, mo_num
|
|
||||||
do m = 1, mo_num
|
|
||||||
three_e_double_parrallel_spin_prov(m,l,j,k,i) = three_e_double_parrallel_spin(m,l,j,k,i)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
!$OMP END DO
|
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call wall_time(wall1)
|
|
||||||
print *, ' wall time for three_e_double_parrallel_spin_prov', wall1 - wall0
|
|
||||||
|
|
||||||
END_PROVIDER
|
|
||||||
|
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user