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Anthony Scemama 2024-03-20 16:06:44 +01:00
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.readthedocs.yaml Normal file
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@ -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
docs/ref
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@ -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

25
docs/source/appendix/contributors.rst
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@ -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.

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References
==========
.. bibliography:: /references.bib
:style: unsrt
:all:

8
docs/source/appendix/research.rst
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@ -1,8 +0,0 @@
Some research made with the |qp|
================================
.. bibliography:: /research.bib
:style: unsrt
:all:

3
docs/source/auto_generate.py
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@ -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"

4
docs/source/conf.py
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@ -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" ]

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docs/source/intro/intro.rst
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@ -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|.

182
docs/source/intro/selected.bib
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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}
}

770
docs/source/modules/becke_numerical_grid.rst
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@ -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 :

2
docs/source/modules/cipsi.rst
View File

@ -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
View File

@ -0,0 +1,847 @@
@article{Ammar_2023,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
journal = {J. Chem. Phys.},
volume = {159},
number = {11},
year = {2023},
month = sep,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0163831}
}
@article{Ammar_2023.2,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
journal = {J. Chem. Theory Comput.},
volume = {19},
number = {15},
pages = {4883--4896},
year = {2023},
month = aug,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.3c00257}
}
@article{Damour_2023,
author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
journal = {J. Chem. Theory Comput.},
volume = {19},
number = {1},
pages = {221--234},
year = {2023},
month = jan,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.2c01111}
}
@article{Ammar_2022,
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
title = {{Extension of selected configuration interaction for transcorrelated methods}},
journal = {J. Chem. Phys.},
volume = {157},
number = {13},
year = {2022},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0115524}
}
@article{Ammar_2022.2,
author = {Ammar, Abdallah and Giner, Emmanuel and Scemama, Anthony},
title = {{Optimization of Large Determinant Expansions in Quantum Monte Carlo}},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {9},
pages = {5325--5336},
year = {2022},
month = sep,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.2c00556}
}
@article{Monino_2022,
author = {Monino, Enzo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
title = {{Reference Energies for Cyclobutadiene: Automerization and Excited States}},
journal = {J. Phys. Chem. A},
volume = {126},
number = {28},
pages = {4664--4679},
year = {2022},
month = jul,
issn = {1089-5639},
publisher = {American Chemical Society},
doi = {10.1021/acs.jpca.2c02480}
}
@article{Cuzzocrea_2022,
author = {Cuzzocrea, Alice and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
title = {{Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes}},
journal = {J. Chem. Theory Comput.},
volume = {18},
number = {2},
pages = {1089--1095},
year = {2022},
month = feb,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.1c01162}
}
@article{Damour_2021,
author = {Damour, Yann and V{\'{e}}ril, Micka{\"{e}}l and Kossoski, F{\'{a}}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
title = {{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}},
journal = {J. Chem. Phys.},
volume = {155},
number = {13},
year = {2021},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0065314}
}
@article{Veril_2021,
author = {V{\'{e}}ril, Micka{\"{e}}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
title = {{QUESTDB: A database of highly accurate excitation energies for the electronic structure community}},
journal = {WIREs Comput. Mol. Sci.},
volume = {11},
number = {5},
pages = {e1517},
year = {2021},
month = sep,
issn = {1759-0876},
publisher = {John Wiley {\&} Sons, Ltd},
doi = {10.1002/wcms.1517}
}
@article{Kossoski_2021,
author = {Kossoski, F{\'{a}}bris and Marie, Antoine and Scemama, Anthony and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois},
title = {{Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster}},
journal = {J. Chem. Theory Comput.},
volume = {17},
number = {8},
pages = {4756--4768},
year = {2021},
month = aug,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.1c00348}
}
@article{Dash_2021,
author = {Dash, Monika and Moroni, Saverio and Filippi, Claudia and Scemama, Anthony},
title = {{Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene}},
journal = {J. Chem. Theory Comput.},
volume = {17},
number = {6},
pages = {3426--3434},
year = {2021},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.1c00212}
}
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author = {Loos, Pierre-Fran{\c{c}}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
title = {{A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {3},
pages = {1711--1741},
year = {2020},
month = mar,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b01216}
}
@article{Loos_2020.2,
author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
title = {{Density-Based Basis-Set Incompleteness Correction for GW Methods}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {2},
pages = {1018--1028},
year = {2020},
month = feb,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b01067}
}
@article{Loos_2020.3,
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Jacquemin, Denis},
title = {{The Quest for Highly Accurate Excitation Energies: A Computational Perspective}},
journal = {J. Phys. Chem. Lett.},
volume = {11},
number = {6},
pages = {2374--2383},
year = {2020},
month = mar,
publisher = {American Chemical Society},
doi = {10.1021/acs.jpclett.0c00014}
}
@article{Giner_2020,
author = {Giner, Emmanuel and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Toulouse, Julien},
title = {{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}},
journal = {J. Chem. Phys.},
volume = {152},
number = {17},
year = {2020},
month = may,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0002892}
}
@article{Loos_2020.4,
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
title = {{Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {6},
pages = {3720--3736},
year = {2020},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.0c00227}
}
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title = {{Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids{\textemdash}A case study in diamond}},
journal = {J. Chem. Phys.},
volume = {153},
number = {18},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0021036}
}
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author = {Scemama, Anthony and Giner, Emmanuel and Benali, Anouar and Loos, Pierre-Fran{\c{c}}ois},
title = {{Taming the fixed-node error in diffusion Monte Carlo via range separation}},
journal = {J. Chem. Phys.},
volume = {153},
number = {17},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0026324}
}
@article{Loos_2020.5,
author = {Loos, Pierre-Fran{\c{c}}ois and Damour, Yann and Scemama, Anthony},
title = {{The performance of CIPSI on the ground state electronic energy of benzene}},
journal = {J. Chem. Phys.},
volume = {153},
number = {17},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0027617}
}
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author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel},
title = {{A Density-Based Basis-Set Correction for Wave Function Theory}},
journal = {J. Phys. Chem. Lett.},
volume = {10},
number = {11},
pages = {2931--2937},
year = {2019},
month = jun,
publisher = {American Chemical Society},
doi = {10.1021/acs.jpclett.9b01176}
}
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author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {9},
pages = {4896--4906},
year = {2019},
month = sep,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b00476}
}
@article{Burton2019May,
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
journal = {arXiv},
year = {2019},
month = {May},
eprint = {1905.02626},
url = {https://arxiv.org/abs/1905.02626}
}
@article{Giner_2019,
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
title = {{Chemically accurate excitation energies with small basis sets}},
journal = {J. Chem. Phys.},
volume = {151},
number = {14},
year = {2019},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
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}
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doi = {10.1021/acs.jctc.9b00176},
url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
year = 2019,
month = {may},
publisher = {American Chemical Society ({ACS})},
author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2019,
doi = {10.1016/j.rechem.2019.100002},
url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
year = 2019,
month = {may},
publisher = {Elsevier {BV}},
pages = {100002},
author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
journal = {Results in Chemistry}
}
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author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
title = {{Spin adaptation with determinant-based selected configuration interaction}},
journal = {arXiv},
year = {2018},
month = {Dec},
eprint = {1812.06902},
url = {https://arxiv.org/abs/1812.06902}
}
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author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
title = {{Reference Energies for Double Excitations}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {3},
pages = {1939--1956},
year = {2019},
month = {Mar},
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.8b01205}
}
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author = {Pineda Flores, Sergio and Neuscamman, Eric},
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
journal = {J. Phys. Chem. A},
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number = {8},
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year = {2019},
month = {Feb},
issn = {1089-5639},
publisher = {American Chemical Society},
doi = {10.1021/acs.jpca.8b10671}
}
@phdthesis{yann_garniron_2019_2558127,
author = {Yann Garniron},
title = {{Development and parallel implementation of
selected configuration interaction methods}},
school = {Université de Toulouse},
year = 2019,
month = feb,
doi = {10.5281/zenodo.2558127},
url = {https://doi.org/10.5281/zenodo.2558127}
}
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doi = {10.1063/1.5052714},
url = {https://doi.org/10.1063%2F1.5052714},
year = 2018,
month = {nov},
publisher = {{AIP} Publishing},
volume = {149},
number = {19},
pages = {194301},
author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
journal = {The Journal of Chemical Physics}
}
@article{Giner2018Oct,
author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
journal = {J. Chem. Theory Comput.},
year = {2018},
month = {Oct},
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.8b00591}
}
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doi = {10.1021/acs.jctc.8b00406},
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
year = 2018,
month = {jul},
publisher = {American Chemical Society ({ACS})},
volume = {14},
number = {8},
pages = {4360--4379},
author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2018,
doi = {10.1021/acs.jctc.7b01250},
url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
year = 2018,
month = {jan},
publisher = {American Chemical Society ({ACS})},
volume = {14},
number = {3},
pages = {1395--1402},
author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
journal = {Journal of Chemical Theory and Computation}
}
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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}
}
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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}
}
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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}
}
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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}
}
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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}
}
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doi = {10.1063/1.4903985},
url = {https://doi.org/10.1063%2F1.4903985},
year = 2014,
month = {dec},
publisher = {{AIP} Publishing},
volume = {141},
number = {24},
pages = {244110},
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
journal = {The Journal of Chemical Physics}
}
@article{Caffarel_2014,
doi = {10.1021/ct5004252},
url = {https://doi.org/10.1021%2Fct5004252},
year = 2014,
month = {nov},
publisher = {American Chemical Society ({ACS})},
volume = {10},
number = {12},
pages = {5286--5296},
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule},
journal = {Journal of Chemical Theory and Computation}
}
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doi = {10.1139/cjc-2013-0017},
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
year = 2013,
month = {sep},
publisher = {Canadian Science Publishing},
volume = {91},
number = {9},
pages = {879--885},
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
journal = {Canadian Journal of Chemistry}
}
@article{Scemama2013Nov,
author = {Scemama, Anthony and Giner, Emmanuel},
title = {{An efficient implementation of Slater-Condon rules}},
journal = {arXiv},
year = {2013},
month = {Nov},
eprint = {1311.6244},
url = {https://arxiv.org/abs/1311.6244}
}
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2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
Subproject commit ba1a2837aa61cb8f9892860cec544d7c6659badd

6
src/cipsi/README.rst
View File

@ -15,18 +15,18 @@ 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}`
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
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
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
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Extrapolates the variational energy by fitting

3
src/cipsi_utils/pt2_stoch_routines.irp.f
View File

@ -117,6 +117,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
use selection_types
implicit none
BEGIN_DOC
! Computes the PT2 energy using ZMQ
END_DOC
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, intent(in) :: N_in

3
src/cipsi_utils/zmq_selection.irp.f
View File

@ -3,6 +3,9 @@ subroutine ZMQ_selection(N_in, pt2_data)
use selection_types
implicit none
BEGIN_DOC
! Performs the determinant selection using ZeroMQ
END_DOC
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
integer, intent(in) :: N_in

2
src/trexio/import_trexio_determinants.irp.f
View File

@ -1,4 +1,4 @@
program import_determinants_ao
program import_trexio_determinants
call run
end