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8e6894b7bd
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
|
@ -2,6 +2,9 @@
|
||||
executables for Quantum Package. Please use ifort as long as you can, and
|
||||
consider switching to gfortran in the long term.
|
||||
|
||||
---
|
||||
|
||||
|
||||
# Quantum Package 2.2
|
||||
|
||||
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
||||
|
2
docs/ref
2
docs/ref
@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
|
||||
or use `IRPF90`_ and define
|
||||
_IRPF90: http://irpf90.ups-tlse.fr
|
||||
somewhere
|
||||
* References of published results with QP should be added into docs/source/research.bib in bibtex
|
||||
* References of published results with QP should be added into docs/source/references.bib in bibtex
|
||||
format
|
||||
|
@ -1,2 +1,2 @@
|
||||
sphinxcontrib-bibtex==0.4.0
|
||||
sphinx-rtd-theme==0.4.2
|
||||
sphinxcontrib-bibtex
|
||||
sphinx-rtd-theme
|
||||
|
@ -2,13 +2,13 @@
|
||||
Contributors
|
||||
============
|
||||
|
||||
The |qp| is maintained by
|
||||
The |qp| is maintained by
|
||||
|
||||
Anthony Scemama
|
||||
Anthony Scemama
|
||||
| `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
|
||||
| CNRS - Université Paul Sabatier
|
||||
| Toulouse, France
|
||||
| scemama@irsamc.ups-tlse.fr
|
||||
| scemama@irsamc.ups-tlse.fr
|
||||
|
||||
|
||||
Emmanuel Giner
|
||||
@ -18,27 +18,27 @@ Emmanuel Giner
|
||||
| emmanuel.giner@lct.jussieu.fr
|
||||
|
||||
|
||||
Thomas Applencourt
|
||||
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
|
||||
| Argonne, USA
|
||||
| tapplencourt@anl.gov
|
||||
|
||||
|
||||
|
||||
The following people have contributed to this project (by alphabetical order):
|
||||
|
||||
* Abdallah Ammar
|
||||
* Thomas Applencourt
|
||||
* Roland Assaraf
|
||||
* Pierrette Barbaresco
|
||||
* Anouar Benali
|
||||
* Chandler Bennet
|
||||
* Michel Caffarel
|
||||
* Vijay Gopal Chilkuri
|
||||
* Yann Damour
|
||||
* Grégoire David
|
||||
* Amanda Dumi
|
||||
* Anthony Ferté
|
||||
* Madeline Galbraith
|
||||
* Madeline Galbraith
|
||||
* Yann Garniron
|
||||
* Kevin Gasperich
|
||||
* Fabris Kossoski
|
||||
* Pierre-François Loos
|
||||
* Jean-Paul Malrieu
|
||||
* Antoine Marie
|
||||
* Barry Moore
|
||||
* Julien Paquier
|
||||
* Barthélémy Pradines
|
||||
@ -49,6 +49,7 @@ The following people have contributed to this project (by alphabetical order):
|
||||
* Mikaël Véril
|
||||
|
||||
|
||||
If you have contributed and don't appear in this list, please modify this file
|
||||
If you have contributed and don't appear in this list, please modify the file
|
||||
`$QP_ROOT/docs/source/appendix/contributors.rst`
|
||||
and submit a pull request.
|
||||
|
||||
|
8
docs/source/appendix/references.rst
Normal file
8
docs/source/appendix/references.rst
Normal file
@ -0,0 +1,8 @@
|
||||
References
|
||||
==========
|
||||
|
||||
.. bibliography:: /references.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
@ -1,8 +0,0 @@
|
||||
Some research made with the |qp|
|
||||
================================
|
||||
|
||||
.. bibliography:: /research.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
|
||||
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||
config_file = configparser.ConfigParser()
|
||||
with open(EZFIO, 'r') as f:
|
||||
config_file.readfp(f)
|
||||
# config_file.readfp(f)
|
||||
config_file.read_file(f)
|
||||
for section in config_file.sections():
|
||||
doc = config_file.get(section, "doc")
|
||||
doc = " " + doc.replace("\n", "\n\n ")+"\n"
|
||||
|
@ -70,7 +70,7 @@ master_doc = 'index'
|
||||
#
|
||||
# This is also used if you do content translation via gettext catalogs.
|
||||
# Usually you set "language" from the command line for these cases.
|
||||
language = None
|
||||
language = "en"
|
||||
|
||||
# List of patterns, relative to source directory, that match files and
|
||||
# directories to ignore when looking for source files.
|
||||
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
|
||||
|
||||
# -- Extension configuration -------------------------------------------------
|
||||
|
||||
bibtex_bibfiles = [ "references.bib" ]
|
||||
|
||||
|
@ -11,25 +11,25 @@ The |qp|
|
||||
What it is
|
||||
==========
|
||||
|
||||
The |qp| is an open-source **programming environment** for quantum chemistry.
|
||||
It has been built from the **developper** point of view in order to help
|
||||
the design of new quantum chemistry methods,
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
|
||||
The |qp| is an open-source **programming environment** for quantum chemistry.
|
||||
It has been built from the **developper** point of view in order to help
|
||||
the design of new quantum chemistry methods,
|
||||
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|).
|
||||
|
||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||
to use optimized selected configuration interaction |sCI| based on the
|
||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
||||
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`).
|
||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||
to use optimized selected configuration interaction |sCI| based on the
|
||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
||||
|FCI| quality for relatively large systems.
|
||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||
|
||||
|
||||
The main goal is the development of selected configuration interaction |sCI|
|
||||
methods and multi-reference perturbation theory |MRPT| in the
|
||||
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
|
||||
determinant-driven paradigm. It also contains the very basics of Kohn-Sham `density functional theory <https://en.wikipedia.org/wiki/Density_functional_theory>`_ |KS-DFT| and `range-separated hybrids <https://aip.scitation.org/doi/10.1063/1.1383587>`_ |RSH|.
|
||||
|
||||
The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
determinants in the variational space, and thus gives a complete freedom in the methodological
|
||||
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
The determinant-driven framework allows the programmer to include any arbitrary set of
|
||||
determinants in the variational space, and thus gives a complete freedom in the methodological
|
||||
development. The basic ingredients of |RSH| together with those of the |WFT| framework available in the |qp| library allows one to easily develop range-separated DFT (|RSDFT|) approaches (see for instance the plugins at `<https://gitlab.com/eginer/qp_plugins_eginer>`_).
|
||||
|
||||
All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
|
||||
the collaborative development, and the development of new features.
|
||||
@ -40,20 +40,20 @@ What it is not
|
||||
==============
|
||||
|
||||
The |qp| is *not* a general purpose quantum chemistry program.
|
||||
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
|
||||
First of all, it is a *library* to develop new theories and algorithms in quantum chemistry.
|
||||
Therefore, beside the use of the programs of the core modules, the users of the |qp| should develop their own programs.
|
||||
|
||||
The |qp| has been designed specifically for |sCI|, so all the
|
||||
algorithms which are programmed are not adapted to run SCF or DFT calculations
|
||||
on thousands of atoms. Currently, the systems targeted have less than 600
|
||||
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
|
||||
molecular orbitals. This limit is due to the memory bottleneck induced by the storring of the two-electron integrals (see ``mo_two_e_integrals`` and ``ao_two_e_integrals``).
|
||||
|
||||
The |qp| is *not* a massive production code. For conventional
|
||||
methods such as Hartree-Fock, CISD or MP2, the users are recommended to use the
|
||||
existing standard production codes which are designed to make these methods run
|
||||
fast. Again, the role of the |qp| is to make life simple for the
|
||||
developer. Once a new method is developed and tested, the developer is encouraged
|
||||
to consider re-expressing it with an integral-driven formulation, and to
|
||||
to consider re-expressing it with an integral-driven formulation, and to
|
||||
implement the new method in open-source production codes, such as `NWChem`_
|
||||
or |GAMESS|.
|
||||
|
||||
|
@ -1,182 +0,0 @@
|
||||
@article{Bytautas_2009,
|
||||
doi = {10.1016/j.chemphys.2008.11.021},
|
||||
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
year = 2009,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {356},
|
||||
number = {1-3},
|
||||
pages = {64--75},
|
||||
author = {Laimutis Bytautas and Klaus Ruedenberg},
|
||||
title = {A priori identification of configurational deadwood},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Anderson_2018,
|
||||
doi = {10.1016/j.comptc.2018.08.017},
|
||||
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
|
||||
year = 2018,
|
||||
month = {oct},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {1142},
|
||||
pages = {66--77},
|
||||
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
|
||||
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
|
||||
journal = {Computational and Theoretical Chemistry}
|
||||
}
|
||||
|
||||
@article{Bender_1969,
|
||||
doi = {10.1103/physrev.183.23},
|
||||
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
year = 1969,
|
||||
month = {jul},
|
||||
publisher = {American Physical Society ({APS})},
|
||||
volume = {183},
|
||||
number = {1},
|
||||
pages = {23--30},
|
||||
author = {Charles F. Bender and Ernest R. Davidson},
|
||||
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||||
journal = {Phys. Rev.}
|
||||
}
|
||||
|
||||
@article{Whitten_1969,
|
||||
doi = {10.1063/1.1671985},
|
||||
url = {https://doi.org/10.1063%2F1.1671985},
|
||||
year = 1969,
|
||||
month = {dec},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {51},
|
||||
number = {12},
|
||||
pages = {5584--5596},
|
||||
author = {J. L. Whitten and Melvyn Hackmeyer},
|
||||
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Huron_1973,
|
||||
doi = {10.1063/1.1679199},
|
||||
url = {https://doi.org/10.1063%2F1.1679199},
|
||||
year = 1973,
|
||||
month = {jun},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {58},
|
||||
number = {12},
|
||||
pages = {5745--5759},
|
||||
author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
||||
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Knowles_1984,
|
||||
author="Peter J. Knowles and Nicholas C Handy",
|
||||
year=1984,
|
||||
journal={Chem. Phys. Letters},
|
||||
volume=111,
|
||||
pages="315--321",
|
||||
title="A New Determinant-based Full Configuration Interaction Method"
|
||||
}
|
||||
|
||||
|
||||
@article{Scemama_2013,
|
||||
author = {{Scemama}, A. and {Giner}, E.},
|
||||
title = "{An efficient implementation of Slater-Condon rules}",
|
||||
journal = {ArXiv [physics.comp-ph]},
|
||||
pages = {1311.6244},
|
||||
year = 2013,
|
||||
month = nov,
|
||||
url = {https://arxiv.org/abs/1311.6244}
|
||||
}
|
||||
|
||||
@article{Sharma_2017,
|
||||
doi = {10.1021/acs.jctc.6b01028},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
|
||||
year = 2017,
|
||||
month = {mar},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {13},
|
||||
number = {4},
|
||||
pages = {1595--1604},
|
||||
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
|
||||
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
@article{Holmes_2016,
|
||||
doi = {10.1021/acs.jctc.6b00407},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
|
||||
year = 2016,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {12},
|
||||
number = {8},
|
||||
pages = {3674--3680},
|
||||
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
|
||||
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
@article{Evangelisti_1983,
|
||||
doi = {10.1016/0301-0104(83)85011-3},
|
||||
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
year = 1983,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {75},
|
||||
number = {1},
|
||||
pages = {91--102},
|
||||
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
||||
title = {Convergence of an improved {CIPSI} algorithm},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
@article{Booth_2009,
|
||||
doi = {10.1063/1.3193710},
|
||||
url = {https://doi.org/10.1063%2F1.3193710},
|
||||
year = 2009,
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {131},
|
||||
number = {5},
|
||||
pages = {054106},
|
||||
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
|
||||
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Booth_2010,
|
||||
doi = {10.1063/1.3407895},
|
||||
url = {https://doi.org/10.1063%2F1.3407895},
|
||||
year = 2010,
|
||||
month = {may},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {17},
|
||||
pages = {174104},
|
||||
author = {George H. Booth and Ali Alavi},
|
||||
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Cleland_2010,
|
||||
doi = {10.1063/1.3302277},
|
||||
url = {https://doi.org/10.1063%2F1.3302277},
|
||||
year = 2010,
|
||||
month = {jan},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {4},
|
||||
pages = {041103},
|
||||
author = {Deidre Cleland and George H. Booth and Ali Alavi},
|
||||
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Garniron_2017b,
|
||||
doi = {10.1063/1.4992127},
|
||||
url = {https://doi.org/10.1063%2F1.4992127},
|
||||
year = 2017,
|
||||
month = {jul},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {147},
|
||||
number = {3},
|
||||
pages = {034101},
|
||||
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
||||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
@ -99,6 +99,71 @@ EZFIO parameters
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_grid_becke
|
||||
|
||||
if True, the number of angular and radial grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_grid
|
||||
|
||||
Number of radial grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_grid
|
||||
|
||||
Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: n_points_extra_final_grid
|
||||
|
||||
Total number of extra_grid points
|
||||
|
||||
|
||||
.. option:: extra_grid_type_sgn
|
||||
|
||||
Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
Default: 0
|
||||
|
||||
.. option:: thresh_extra_grid
|
||||
|
||||
threshold on the weight of a given extra_grid point
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_extra_grid_becke
|
||||
|
||||
if True, the number of angular and radial extra_grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_extra_grid
|
||||
|
||||
Number of radial extra_grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_extra_grid
|
||||
|
||||
Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
.. option:: extra_rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -122,6 +187,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
@ -156,6 +223,66 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_extra_integral
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
|
||||
@ -223,6 +350,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -241,11 +373,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_per_atom
|
||||
|
||||
|
||||
@ -272,12 +453,28 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_transp
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_transp (n_points_final_grid,3)
|
||||
|
||||
|
||||
Transposed final_grid_points
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -304,6 +501,8 @@ Providers
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
Needed by:
|
||||
@ -317,6 +516,43 @@ Providers
|
||||
* :c:data:`n_pts_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
|
||||
@ -355,6 +591,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -373,11 +614,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_per_atom
|
||||
|
||||
|
||||
@ -404,12 +694,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_atomic_number
|
||||
@ -438,9 +722,77 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_per_atom (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
x,y,z coordinates of grid points_extra used for integration in 3d space
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_radial
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
@ -466,6 +818,8 @@ Providers
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -544,6 +898,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -562,11 +921,101 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom
|
||||
|
||||
|
||||
@ -593,12 +1042,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom_reverse
|
||||
@ -627,12 +1070,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -673,6 +1110,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -691,8 +1133,16 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
@ -714,9 +1164,148 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_final_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_final_grid
|
||||
|
||||
|
||||
Number of points_extra which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
* :c:data:`aos_in_r_array_extra_transp`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
Number of grid points_extra per atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_integration_angular
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_radial_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
|
||||
@ -744,9 +1333,17 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`act_mos_in_r_array`
|
||||
* :c:data:`alpha_dens_kin_in_r`
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_3`
|
||||
* :c:data:`aos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -759,6 +1356,14 @@ Providers
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_sr_pbe_w`
|
||||
* :c:data:`basis_mos_in_r_array`
|
||||
* :c:data:`core_density`
|
||||
* :c:data:`core_inact_act_mos_grad_in_r_array`
|
||||
* :c:data:`core_inact_act_mos_in_r_array`
|
||||
* :c:data:`core_inact_act_v_kl_contracted`
|
||||
* :c:data:`core_mos_in_r_array`
|
||||
* :c:data:`effective_alpha_dm`
|
||||
* :c:data:`effective_spin_dm`
|
||||
* :c:data:`elec_beta_num_grid_becke`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
@ -766,14 +1371,39 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_cas_ab_old`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd_trans`
|
||||
* :c:data:`full_occ_v_kl_cntrctd`
|
||||
* :c:data:`grad_total_cas_on_top_density`
|
||||
* :c:data:`inact_density`
|
||||
* :c:data:`inact_mos_in_r_array`
|
||||
* :c:data:`kinetic_density_generalized`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`mos_grad_in_r_array_tranp`
|
||||
* :c:data:`mos_grad_in_r_array_transp_3`
|
||||
* :c:data:`mos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mos_in_r_array_transp`
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`mos_lapl_in_r_array_tranp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_of_r_hf`
|
||||
* :c:data:`mu_of_r_prov`
|
||||
* :c:data:`mu_of_r_psi_cas`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_act_density_alpha`
|
||||
* :c:data:`one_e_act_density_beta`
|
||||
* :c:data:`one_e_cas_total_density`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_x_alpha_ao_sr_pbe`
|
||||
@ -789,6 +1419,8 @@ Providers
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
* :c:data:`total_cas_on_top_density`
|
||||
* :c:data:`virt_mos_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
@ -928,7 +1560,6 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
@ -960,10 +1591,31 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: r_gill
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: r_gill
|
||||
|
||||
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
@ -1001,6 +1653,43 @@ Providers
|
||||
* :c:data:`final_weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Weight function at grid points_extra : w_n(r) according to the equation (22)
|
||||
of Becke original paper (JCP, 88, 1988)
|
||||
|
||||
The "n" discrete variable represents the nucleis which in this array is
|
||||
represented by the last dimension and the points_extra are labelled by the
|
||||
other dimensions.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
|
||||
@ -1032,6 +1721,37 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -1043,7 +1763,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function cell_function_becke(r,atom_number)
|
||||
double precision function cell_function_becke(r, atom_number)
|
||||
|
||||
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||
@ -1067,7 +1787,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function derivative_knowles_function(alpha,m,x)
|
||||
double precision function derivative_knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
@ -1118,7 +1838,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function knowles_function(alpha,m,x)
|
||||
double precision function knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
||||
|
@ -21,7 +21,7 @@ The :c:func:`run_cipsi` subroutine iteratively:
|
||||
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
|
||||
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||
* Diagonalizes |H| in the enlarged internal space
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
|
||||
or deterministically, depending on :option:`perturbation do_pt2`
|
||||
* Extrapolates the variational energy by fitting
|
||||
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
|
||||
|
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},
|
||||