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Updated documentation
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32
.readthedocs.yaml
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32
.readthedocs.yaml
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@ -0,0 +1,32 @@
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# .readthedocs.yaml
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# Read the Docs configuration file
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||||||
|
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
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||||||
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||||||
|
# Required
|
||||||
|
version: 2
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||||||
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||||||
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# Set the OS, Python version and other tools you might need
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||||||
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build:
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||||||
|
os: ubuntu-22.04
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||||||
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tools:
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||||||
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python: "3.12"
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||||||
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# You can also specify other tool versions:
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||||||
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# nodejs: "19"
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||||||
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# rust: "1.64"
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||||||
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# golang: "1.19"
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# Build documentation in the "docs/" directory with Sphinx
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sphinx:
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||||||
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configuration: docs/source/conf.py
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# Optionally build your docs in additional formats such as PDF and ePub
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||||||
|
# formats:
|
||||||
|
# - pdf
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||||||
|
# - epub
|
||||||
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||||||
|
# Optional but recommended, declare the Python requirements required
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||||||
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# to build your documentation
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||||||
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# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
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python:
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install:
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- requirements: docs/requirements.txt
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2
docs/ref
2
docs/ref
@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
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or use `IRPF90`_ and define
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or use `IRPF90`_ and define
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_IRPF90: http://irpf90.ups-tlse.fr
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_IRPF90: http://irpf90.ups-tlse.fr
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somewhere
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somewhere
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* References of published results with QP should be added into docs/source/research.bib in bibtex
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* References of published results with QP should be added into docs/source/references.bib in bibtex
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format
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format
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@ -18,27 +18,27 @@ Emmanuel Giner
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| emmanuel.giner@lct.jussieu.fr
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| emmanuel.giner@lct.jussieu.fr
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Thomas Applencourt
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| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
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| Argonne, USA
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| tapplencourt@anl.gov
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The following people have contributed to this project (by alphabetical order):
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The following people have contributed to this project (by alphabetical order):
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|
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|
* Abdallah Ammar
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* Thomas Applencourt
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* Roland Assaraf
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* Roland Assaraf
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* Pierrette Barbaresco
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* Pierrette Barbaresco
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* Anouar Benali
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* Anouar Benali
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* Chandler Bennet
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* Chandler Bennet
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* Michel Caffarel
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* Michel Caffarel
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* Vijay Gopal Chilkuri
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* Yann Damour
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* Grégoire David
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* Grégoire David
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* Amanda Dumi
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* Anthony Ferté
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* Anthony Ferté
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* Madeline Galbraith
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* Madeline Galbraith
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* Yann Garniron
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* Yann Garniron
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* Kevin Gasperich
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* Kevin Gasperich
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* Fabris Kossoski
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* Pierre-François Loos
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* Pierre-François Loos
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* Jean-Paul Malrieu
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* Jean-Paul Malrieu
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* Antoine Marie
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* Barry Moore
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* Barry Moore
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* Julien Paquier
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* Julien Paquier
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* Barthélémy Pradines
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* Barthélémy Pradines
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@ -49,6 +49,7 @@ The following people have contributed to this project (by alphabetical order):
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* Mikaël Véril
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* Mikaël Véril
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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
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|
`$QP_ROOT/docs/source/appendix/contributors.rst`
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and submit a pull request.
|
and submit a pull request.
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8
docs/source/appendix/references.rst
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8
docs/source/appendix/references.rst
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@ -0,0 +1,8 @@
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References
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|
==========
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.. bibliography:: /references.bib
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:style: unsrt
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:all:
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@ -1,8 +0,0 @@
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Some research made with the |qp|
|
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================================
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.. bibliography:: /research.bib
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:style: unsrt
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:all:
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@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
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rst += ["", "EZFIO parameters", "----------------", ""]
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rst += ["", "EZFIO parameters", "----------------", ""]
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config_file = configparser.ConfigParser()
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config_file = configparser.ConfigParser()
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with open(EZFIO, 'r') as f:
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with open(EZFIO, 'r') as f:
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config_file.readfp(f)
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# config_file.readfp(f)
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config_file.read_file(f)
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for section in config_file.sections():
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for section in config_file.sections():
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doc = config_file.get(section, "doc")
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doc = config_file.get(section, "doc")
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doc = " " + doc.replace("\n", "\n\n ")+"\n"
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doc = " " + doc.replace("\n", "\n\n ")+"\n"
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@ -70,7 +70,7 @@ master_doc = 'index'
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#
|
#
|
||||||
# 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']
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|||||||
|
|
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# -- Extension configuration -------------------------------------------------
|
# -- Extension configuration -------------------------------------------------
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||||||
|
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|
bibtex_bibfiles = [ "references.bib" ]
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|
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@ -19,7 +19,7 @@ especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_qu
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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
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||||||
to use optimized selected configuration interaction |sCI| based on the
|
to use optimized selected configuration interaction |sCI| based on the
|
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|CIPSI| algorithm that can efficiently reach near-full configuration interaction
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|CIPSI| algorithm that can efficiently reach near-full configuration interaction
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|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.
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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`.
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|
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|
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@ -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
|
||||||
-----------------------
|
-----------------------
|
||||||
|
|||||||
@ -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}`
|
||||||
|
|||||||
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},
|
||||||
|
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|
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},
|
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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,
|
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doi = {10.1021/ct5004252},
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url = {https://doi.org/10.1021%2Fct5004252},
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||||||
|
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,
|
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|
doi = {10.1139/cjc-2013-0017},
|
||||||
|
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
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||||||
|
year = 2013,
|
||||||
|
month = {sep},
|
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|
publisher = {Canadian Science Publishing},
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||||||
|
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},
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||||||
|
eprint = {1311.6244},
|
||||||
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url = {https://arxiv.org/abs/1311.6244}
|
||||||
|
}
|
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|
|
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|
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|
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year = 2009,
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title = {A priori identification of configurational deadwood},
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journal = {Chemical Physics}
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title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
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journal = {Computational and Theoretical Chemistry}
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}
|
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|
|
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|
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title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
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journal = {Journal of Chemical Theory and Computation}
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||||||
|
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}
|
||||||
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
2
external/irpf90
vendored
2
external/irpf90
vendored
@ -1 +1 @@
|
|||||||
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
|
Subproject commit ba1a2837aa61cb8f9892860cec544d7c6659badd
|
||||||
@ -15,18 +15,18 @@ 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}`
|
||||||
|
|
||||||
The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
|
The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
|
||||||
:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
|
:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
|
||||||
of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It
|
of the stochastic |PT2| :cite:`Garniron_2017b`. Hence, it is a semi-stochastic selection. It
|
||||||
|
|
||||||
* Selects the most important determinants from the external space and adds them to the
|
* Selects the most important determinants from the external space and adds them to the
|
||||||
internal space, on the fly with the computation of the PT2 with the stochastic algorithm
|
internal space, on the fly with the computation of the PT2 with the stochastic algorithm
|
||||||
presented in :cite:`Garniron_2017.2`.
|
presented in :cite:`Garniron_2017b`.
|
||||||
* 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|
|
||||||
* Extrapolates the variational energy by fitting
|
* Extrapolates the variational energy by fitting
|
||||||
|
|||||||
@ -117,6 +117,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
|||||||
use selection_types
|
use selection_types
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Computes the PT2 energy using ZMQ
|
||||||
|
END_DOC
|
||||||
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||||
integer, intent(in) :: N_in
|
integer, intent(in) :: N_in
|
||||||
|
|||||||
@ -3,6 +3,9 @@ subroutine ZMQ_selection(N_in, pt2_data)
|
|||||||
use selection_types
|
use selection_types
|
||||||
|
|
||||||
implicit none
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Performs the determinant selection using ZeroMQ
|
||||||
|
END_DOC
|
||||||
|
|
||||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
||||||
integer, intent(in) :: N_in
|
integer, intent(in) :: N_in
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
program import_determinants_ao
|
program import_trexio_determinants
|
||||||
call run
|
call run
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user