LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
Details

Browse Source
This commit is contained in:
eginer 2024-03-22 14:57:04 +01:00
commit 8e6894b7bd
28 changed files with 2180 additions and 404 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

32
.readthedocs.yaml Normal file
View 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

3
README.md
View File

@ -2,6 +2,9 @@
executables for Quantum Package. Please use ifort as long as you can, and executables for Quantum Package. Please use ifort as long as you can, and
consider switching to gfortran in the long term. consider switching to gfortran in the long term.
---
# Quantum Package 2.2 # Quantum Package 2.2
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" ---> <!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

2
docs/ref
View File

@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
or use `IRPF90`_ and define or use `IRPF90`_ and define
_IRPF90: http://irpf90.ups-tlse.fr _IRPF90: http://irpf90.ups-tlse.fr
somewhere somewhere
* References of published results with QP should be added into docs/source/research.bib in bibtex * References of published results with QP should be added into docs/source/references.bib in bibtex
format format

4
docs/requirements.txt
View File

@ -1,2 +1,2 @@
sphinxcontrib-bibtex==0.4.0 sphinxcontrib-bibtex
sphinx-rtd-theme==0.4.2 sphinx-rtd-theme

25
docs/source/appendix/contributors.rst
View File

@ -2,13 +2,13 @@
Contributors 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/>`_, | `Laboratoire de Chimie et Physique Quantiques <http://www.lcpq.ups-tlse.fr/>`_,
| CNRS - Université Paul Sabatier | CNRS - Université Paul Sabatier
| Toulouse, France | Toulouse, France
| scemama@irsamc.ups-tlse.fr | scemama@irsamc.ups-tlse.fr
Emmanuel Giner Emmanuel Giner
@ -18,27 +18,27 @@ Emmanuel Giner
| emmanuel.giner@lct.jussieu.fr | emmanuel.giner@lct.jussieu.fr
Thomas Applencourt
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
| Argonne, USA
| tapplencourt@anl.gov
The following people have contributed to this project (by alphabetical order): The following people have contributed to this project (by alphabetical order):
* Abdallah Ammar
* Thomas Applencourt
* Roland Assaraf * Roland Assaraf
* Pierrette Barbaresco * Pierrette Barbaresco
* Anouar Benali * Anouar Benali
* Chandler Bennet * Chandler Bennet
* Michel Caffarel * Michel Caffarel
* Vijay Gopal Chilkuri
* Yann Damour
* Grégoire David * Grégoire David
* Amanda Dumi
* Anthony Ferté * Anthony Ferté
* Madeline Galbraith * Madeline Galbraith
* Yann Garniron * Yann Garniron
* Kevin Gasperich * Kevin Gasperich
* Fabris Kossoski
* Pierre-François Loos * Pierre-François Loos
* Jean-Paul Malrieu * Jean-Paul Malrieu
* Antoine Marie
* Barry Moore * Barry Moore
* Julien Paquier * Julien Paquier
* Barthélémy Pradines * Barthélémy Pradines
@ -49,6 +49,7 @@ The following people have contributed to this project (by alphabetical order):
* Mikaël Véril * Mikaël Véril
If you have contributed and don't appear in this list, please modify this file If you have contributed and don't appear in this list, please modify the file
`$QP_ROOT/docs/source/appendix/contributors.rst`
and submit a pull request. and submit a pull request.

8
docs/source/appendix/references.rst Normal file
View File

@ -0,0 +1,8 @@
References
==========
.. bibliography:: /references.bib
:style: unsrt
:all:

8
docs/source/appendix/research.rst
View File

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

3
docs/source/auto_generate.py
View File

@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
rst += ["", "EZFIO parameters", "----------------", ""] rst += ["", "EZFIO parameters", "----------------", ""]
config_file = configparser.ConfigParser() config_file = configparser.ConfigParser()
with open(EZFIO, 'r') as f: with open(EZFIO, 'r') as f:
config_file.readfp(f) # config_file.readfp(f)
config_file.read_file(f)
for section in config_file.sections(): for section in config_file.sections():
doc = config_file.get(section, "doc") doc = config_file.get(section, "doc")
doc = " " + doc.replace("\n", "\n\n ")+"\n" doc = " " + doc.replace("\n", "\n\n ")+"\n"

4
docs/source/conf.py
View File

@ -70,7 +70,7 @@ master_doc = 'index'
# #
# This is also used if you do content translation via gettext catalogs. # This is also used if you do content translation via gettext catalogs.
# Usually you set "language" from the command line for these cases. # Usually you set "language" from the command line for these cases.
language = None language = "en"
# List of patterns, relative to source directory, that match files and # List of patterns, relative to source directory, that match files and
# directories to ignore when looking for source files. # directories to ignore when looking for source files.
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
# -- Extension configuration ------------------------------------------------- # -- Extension configuration -------------------------------------------------
bibtex_bibfiles = [ "references.bib" ]

32
docs/source/intro/intro.rst
View File

@ -11,25 +11,25 @@ The |qp|
What it is What it is
========== ==========
The |qp| is an open-source **programming environment** for quantum chemistry. 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 It has been built from the **developper** point of view in order to help
the design of new quantum chemistry methods, the design of new quantum chemistry methods,
especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods>`_ (|WFT|). 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 From the **user** point of view, the |qp| proposes a stand-alone path
to use optimized selected configuration interaction |sCI| based on the to use optimized selected configuration interaction |sCI| based on the
|CIPSI| algorithm that can efficiently reach near-full configuration interaction |CIPSI| algorithm that can efficiently reach near-full configuration interaction
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`). |FCI| quality for relatively large systems.
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`. To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
The main goal is the development of selected configuration interaction |sCI| The main goal is the development of selected configuration interaction |sCI|
methods and multi-reference perturbation theory |MRPT| in the 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 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 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>`_). 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 All the programs are developed with the `IRPF90`_ code generator, which considerably simplifies
the collaborative development, and the development of new features. 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. 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. 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 The |qp| has been designed specifically for |sCI|, so all the
algorithms which are programmed are not adapted to run SCF or DFT calculations 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 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 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 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 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 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 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`_ implement the new method in open-source production codes, such as `NWChem`_
or |GAMESS|. or |GAMESS|.

182
docs/source/intro/selected.bib
View File

@ -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
View File

@ -99,6 +99,71 @@ EZFIO parameters
Default: 1.e-20 Default: 1.e-20
.. option:: my_grid_becke
if True, the number of angular and radial grid points are read from EZFIO
Default: False
.. option:: my_n_pt_r_grid
Number of radial grid points given from input
Default: 300
.. option:: my_n_pt_a_grid
Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
Default: 1202
.. option:: n_points_extra_final_grid
Total number of extra_grid points
.. option:: extra_grid_type_sgn
Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
Default: 0
.. option:: thresh_extra_grid
threshold on the weight of a given extra_grid point
Default: 1.e-20
.. option:: my_extra_grid_becke
if True, the number of angular and radial extra_grid points are read from EZFIO
Default: False
.. option:: my_n_pt_r_extra_grid
Number of radial extra_grid points given from input
Default: 300
.. option:: my_n_pt_a_extra_grid
Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
Default: 1202
.. option:: rad_grid_type
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
Default: KNOWLES
.. option:: extra_rad_grid_type
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
Default: KNOWLES
Providers Providers
--------- ---------
@ -122,6 +187,8 @@ Providers
:columns: 3 :columns: 3
* :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom` * :c:data:`grid_points_per_atom`
@ -156,6 +223,66 @@ Providers
* :c:data:`grid_points_per_atom` * :c:data:`grid_points_per_atom`
.. c:var:: angular_quadrature_points_extra
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
weights and grid points_extra for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: dr_radial_extra_integral
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
double precision :: dr_radial_extra_integral
points_extra in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: dr_radial_integral .. c:var:: dr_radial_integral
@ -223,6 +350,11 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array`
@ -241,11 +373,60 @@ Providers
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe` * :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: final_grid_points_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: final_grid_points_per_atom .. c:var:: final_grid_points_per_atom
@ -272,12 +453,28 @@ Providers
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`thresh_grid` * :c:data:`thresh_grid`
Needed by:
.. c:var:: final_grid_points_transp
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_transp (n_points_final_grid,3)
Transposed final_grid_points
Needs:
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`aos_in_r_array_per_atom` * :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
.. c:var:: final_weight_at_r .. c:var:: final_weight_at_r
@ -304,6 +501,8 @@ Providers
* :c:data:`m_knowles` * :c:data:`m_knowles`
* :c:data:`n_points_radial_grid` * :c:data:`n_points_radial_grid`
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`rad_grid_type`
* :c:data:`weight_at_r` * :c:data:`weight_at_r`
Needed by: Needed by:
@ -317,6 +516,43 @@ Providers
* :c:data:`n_pts_per_atom` * :c:data:`n_pts_per_atom`
.. c:var:: final_weight_at_r_extra
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: final_weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points_extra`
* :c:data:`extra_rad_grid_type`
* :c:data:`grid_atomic_number`
* :c:data:`grid_points_extra_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`weight_at_r_extra`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points_extra`
* :c:data:`n_points_extra_final_grid`
.. c:var:: final_weight_at_r_vector .. c:var:: final_weight_at_r_vector
@ -355,6 +591,11 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array`
@ -373,11 +614,60 @@ Providers
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe` * :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: final_weight_at_r_vector_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: final_weight_at_r_vector_per_atom .. c:var:: final_weight_at_r_vector_per_atom
@ -404,12 +694,6 @@ Providers
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`thresh_grid` * :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: grid_atomic_number .. c:var:: grid_atomic_number
@ -438,9 +722,77 @@ Providers
:columns: 3 :columns: 3
* :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom` * :c:data:`grid_points_per_atom`
.. c:var:: grid_points_extra_per_atom
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_per_atom (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
x,y,z coordinates of grid points_extra used for integration in 3d space
Needs:
.. hlist::
:columns: 3
* :c:data:`alpha_knowles`
* :c:data:`angular_quadrature_points_extra`
* :c:data:`extra_rad_grid_type`
* :c:data:`grid_atomic_number`
* :c:data:`grid_points_extra_radial`
* :c:data:`m_knowles`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_coord`
* :c:data:`nucl_num`
* :c:data:`r_gill`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_grid_points_extra`
* :c:data:`weight_at_r_extra`
.. c:var:: grid_points_extra_radial
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
double precision :: dr_radial_extra_integral
points_extra in [0,1] to map the radial integral [0,\infty]
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
.. c:var:: grid_points_per_atom .. c:var:: grid_points_per_atom
@ -466,6 +818,8 @@ Providers
* :c:data:`n_points_radial_grid` * :c:data:`n_points_radial_grid`
* :c:data:`nucl_coord` * :c:data:`nucl_coord`
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`r_gill`
* :c:data:`rad_grid_type`
Needed by: Needed by:
@ -544,6 +898,11 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array`
@ -562,11 +921,101 @@ Providers
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe` * :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: index_final_points_extra
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: index_final_points_extra_reverse
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
.. c:var:: index_final_points_per_atom .. c:var:: index_final_points_per_atom
@ -593,12 +1042,6 @@ Providers
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`thresh_grid` * :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: index_final_points_per_atom_reverse .. c:var:: index_final_points_per_atom_reverse
@ -627,12 +1070,6 @@ Providers
* :c:data:`nucl_num` * :c:data:`nucl_num`
* :c:data:`thresh_grid` * :c:data:`thresh_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_per_atom`
.. c:var:: index_final_points_reverse .. c:var:: index_final_points_reverse
@ -673,6 +1110,11 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array`
* :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array`
* :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array`
@ -691,8 +1133,16 @@ Providers
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe` * :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points_transp`
* :c:data:`mo_grad_ints`
* :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_omp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r`
@ -714,9 +1164,148 @@ Providers
:columns: 3 :columns: 3
* :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom` * :c:data:`grid_points_per_atom`
.. c:var:: n_points_extra_final_grid
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
.. code:: fortran
integer :: n_points_extra_final_grid
Number of points_extra which are non zero
Needs:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_num`
* :c:data:`thresh_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_in_r_array_extra`
* :c:data:`aos_in_r_array_extra_transp`
* :c:data:`final_grid_points_extra`
.. c:var:: n_points_extra_grid_per_atom
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_grid_per_atom
Number of grid points_extra per atom
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
.. c:var:: n_points_extra_integration_angular
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_radial_grid
integer :: n_points_extra_integration_angular
n_points_extra_radial_grid = number of radial grid points_extra per atom
n_points_extra_integration_angular = number of angular grid points_extra per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`extra_grid_type_sgn`
* :c:data:`my_extra_grid_becke`
* :c:data:`my_n_pt_a_extra_grid`
* :c:data:`my_n_pt_r_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points_extra`
* :c:data:`final_grid_points_extra`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_extra_radial`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_grid_per_atom`
* :c:data:`weight_at_r_extra`
.. c:var:: n_points_extra_radial_grid
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
integer :: n_points_extra_radial_grid
integer :: n_points_extra_integration_angular
n_points_extra_radial_grid = number of radial grid points_extra per atom
n_points_extra_integration_angular = number of angular grid points_extra per atom
These numbers are automatically set by setting the grid_type_sgn parameter
Needs:
.. hlist::
:columns: 3
* :c:data:`extra_grid_type_sgn`
* :c:data:`my_extra_grid_becke`
* :c:data:`my_n_pt_a_extra_grid`
* :c:data:`my_n_pt_r_extra_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`angular_quadrature_points_extra`
* :c:data:`final_grid_points_extra`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_extra_radial`
* :c:data:`n_points_extra_final_grid`
* :c:data:`n_points_extra_grid_per_atom`
* :c:data:`weight_at_r_extra`
.. c:var:: n_points_final_grid .. c:var:: n_points_final_grid
@ -744,9 +1333,17 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`act_mos_in_r_array`
* :c:data:`alpha_dens_kin_in_r` * :c:data:`alpha_dens_kin_in_r`
* :c:data:`ao_abs_int_grid`
* :c:data:`ao_overlap_abs_grid`
* :c:data:`ao_prod_abs_r`
* :c:data:`ao_prod_center`
* :c:data:`ao_prod_dist_grid`
* :c:data:`aos_grad_in_r_array` * :c:data:`aos_grad_in_r_array`
* :c:data:`aos_grad_in_r_array_transp` * :c:data:`aos_grad_in_r_array_transp`
* :c:data:`aos_grad_in_r_array_transp_3`
* :c:data:`aos_grad_in_r_array_transp_bis`
* :c:data:`aos_in_r_array` * :c:data:`aos_in_r_array`
* :c:data:`aos_in_r_array_transp` * :c:data:`aos_in_r_array_transp`
* :c:data:`aos_lapl_in_r_array` * :c:data:`aos_lapl_in_r_array`
@ -759,6 +1356,14 @@ Providers
* :c:data:`aos_vxc_alpha_lda_w` * :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_pbe_w` * :c:data:`aos_vxc_alpha_pbe_w`
* :c:data:`aos_vxc_alpha_sr_pbe_w` * :c:data:`aos_vxc_alpha_sr_pbe_w`
* :c:data:`basis_mos_in_r_array`
* :c:data:`core_density`
* :c:data:`core_inact_act_mos_grad_in_r_array`
* :c:data:`core_inact_act_mos_in_r_array`
* :c:data:`core_inact_act_v_kl_contracted`
* :c:data:`core_mos_in_r_array`
* :c:data:`effective_alpha_dm`
* :c:data:`effective_spin_dm`
* :c:data:`elec_beta_num_grid_becke` * :c:data:`elec_beta_num_grid_becke`
* :c:data:`energy_c_lda` * :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda` * :c:data:`energy_c_sr_lda`
@ -766,14 +1371,39 @@ Providers
* :c:data:`energy_x_pbe` * :c:data:`energy_x_pbe`
* :c:data:`energy_x_sr_lda` * :c:data:`energy_x_sr_lda`
* :c:data:`energy_x_sr_pbe` * :c:data:`energy_x_sr_pbe`
* :c:data:`f_psi_cas_ab`
* :c:data:`f_psi_cas_ab_old`
* :c:data:`f_psi_hf_ab`
* :c:data:`final_grid_points` * :c:data:`final_grid_points`
* :c:data:`final_grid_points_transp`
* :c:data:`full_occ_2_rdm_cntrctd`
* :c:data:`full_occ_2_rdm_cntrctd_trans`
* :c:data:`full_occ_v_kl_cntrctd`
* :c:data:`grad_total_cas_on_top_density`
* :c:data:`inact_density`
* :c:data:`inact_mos_in_r_array`
* :c:data:`kinetic_density_generalized` * :c:data:`kinetic_density_generalized`
* :c:data:`mo_grad_ints`
* :c:data:`mos_grad_in_r_array` * :c:data:`mos_grad_in_r_array`
* :c:data:`mos_grad_in_r_array_tranp` * :c:data:`mos_grad_in_r_array_tranp`
* :c:data:`mos_grad_in_r_array_transp_3`
* :c:data:`mos_grad_in_r_array_transp_bis`
* :c:data:`mos_in_r_array` * :c:data:`mos_in_r_array`
* :c:data:`mos_in_r_array_omp` * :c:data:`mos_in_r_array_omp`
* :c:data:`mos_in_r_array_transp` * :c:data:`mos_in_r_array_transp`
* :c:data:`mos_lapl_in_r_array` * :c:data:`mos_lapl_in_r_array`
* :c:data:`mos_lapl_in_r_array_tranp`
* :c:data:`mu_average_prov`
* :c:data:`mu_grad_rho`
* :c:data:`mu_of_r_dft`
* :c:data:`mu_of_r_dft_average`
* :c:data:`mu_of_r_hf`
* :c:data:`mu_of_r_prov`
* :c:data:`mu_of_r_psi_cas`
* :c:data:`mu_rsc_of_r`
* :c:data:`one_e_act_density_alpha`
* :c:data:`one_e_act_density_beta`
* :c:data:`one_e_cas_total_density`
* :c:data:`one_e_dm_and_grad_alpha_in_r` * :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`pot_grad_x_alpha_ao_pbe` * :c:data:`pot_grad_x_alpha_ao_pbe`
* :c:data:`pot_grad_x_alpha_ao_sr_pbe` * :c:data:`pot_grad_x_alpha_ao_sr_pbe`
@ -789,6 +1419,8 @@ Providers
* :c:data:`potential_x_alpha_ao_sr_lda` * :c:data:`potential_x_alpha_ao_sr_lda`
* :c:data:`potential_xc_alpha_ao_lda` * :c:data:`potential_xc_alpha_ao_lda`
* :c:data:`potential_xc_alpha_ao_sr_lda` * :c:data:`potential_xc_alpha_ao_sr_lda`
* :c:data:`total_cas_on_top_density`
* :c:data:`virt_mos_in_r_array`
.. c:var:: n_points_grid_per_atom .. c:var:: n_points_grid_per_atom
@ -928,7 +1560,6 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`aos_in_r_array_per_atom`
* :c:data:`final_grid_points_per_atom` * :c:data:`final_grid_points_per_atom`
@ -960,10 +1591,31 @@ Providers
.. hlist:: .. hlist::
:columns: 3 :columns: 3
* :c:data:`aos_in_r_array_per_atom`
* :c:data:`final_grid_points_per_atom` * :c:data:`final_grid_points_per_atom`
.. c:var:: r_gill
File : :file:`becke_numerical_grid/grid_becke.irp.f`
.. code:: fortran
double precision :: r_gill
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r`
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
* :c:data:`grid_points_per_atom`
.. c:var:: weight_at_r .. c:var:: weight_at_r
@ -1001,6 +1653,43 @@ Providers
* :c:data:`final_weight_at_r` * :c:data:`final_weight_at_r`
.. c:var:: weight_at_r_extra
File : :file:`becke_numerical_grid/extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
Weight function at grid points_extra : w_n(r) according to the equation (22)
of Becke original paper (JCP, 88, 1988)
The "n" discrete variable represents the nucleis which in this array is
represented by the last dimension and the points_extra are labelled by the
other dimensions.
Needs:
.. hlist::
:columns: 3
* :c:data:`grid_points_extra_per_atom`
* :c:data:`n_points_extra_radial_grid`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist_inv`
* :c:data:`nucl_num`
* :c:data:`slater_bragg_type_inter_distance_ua`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
.. c:var:: weights_angular_points .. c:var:: weights_angular_points
@ -1032,6 +1721,37 @@ Providers
* :c:data:`grid_points_per_atom` * :c:data:`grid_points_per_atom`
.. c:var:: weights_angular_points_extra
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
.. code:: fortran
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
weights and grid points_extra for the integration on the angular variables on
the unit sphere centered on (0,0,0)
According to the LEBEDEV scheme
Needs:
.. hlist::
:columns: 3
* :c:data:`n_points_extra_radial_grid`
Needed by:
.. hlist::
:columns: 3
* :c:data:`final_weight_at_r_extra`
* :c:data:`grid_points_extra_per_atom`
Subroutines / functions Subroutines / functions
----------------------- -----------------------
@ -1043,7 +1763,7 @@ Subroutines / functions
.. code:: fortran .. code:: fortran
double precision function cell_function_becke(r,atom_number) double precision function cell_function_becke(r, atom_number)
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
@ -1067,7 +1787,7 @@ Subroutines / functions
.. code:: fortran .. code:: fortran
double precision function derivative_knowles_function(alpha,m,x) double precision function derivative_knowles_function(alpha, m, x)
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
@ -1118,7 +1838,7 @@ Subroutines / functions
.. code:: fortran .. code:: fortran
double precision function knowles_function(alpha,m,x) double precision function knowles_function(alpha, m, x)
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :

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 * If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2| determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Diagonalizes |H| in the enlarged internal space * Diagonalizes |H| in the enlarged internal space
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2` * Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
or deterministically, depending on :option:`perturbation do_pt2` or deterministically, depending on :option:`perturbation do_pt2`
* Extrapolates the variational energy by fitting * Extrapolates the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`

847
docs/source/references.bib Normal file
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}
}
@article{Loos_2020,
author = {Loos, Pierre-Fran{\c{c}}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
title = {{A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {3},
pages = {1711--1741},
year = {2020},
month = mar,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b01216}
}
@article{Loos_2020.2,
author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
title = {{Density-Based Basis-Set Incompleteness Correction for GW Methods}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {2},
pages = {1018--1028},
year = {2020},
month = feb,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b01067}
}
@article{Loos_2020.3,
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Jacquemin, Denis},
title = {{The Quest for Highly Accurate Excitation Energies: A Computational Perspective}},
journal = {J. Phys. Chem. Lett.},
volume = {11},
number = {6},
pages = {2374--2383},
year = {2020},
month = mar,
publisher = {American Chemical Society},
doi = {10.1021/acs.jpclett.0c00014}
}
@article{Giner_2020,
author = {Giner, Emmanuel and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Toulouse, Julien},
title = {{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}},
journal = {J. Chem. Phys.},
volume = {152},
number = {17},
year = {2020},
month = may,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0002892}
}
@article{Loos_2020.4,
author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
title = {{Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}},
journal = {J. Chem. Theory Comput.},
volume = {16},
number = {6},
pages = {3720--3736},
year = {2020},
month = jun,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.0c00227}
}
@article{Benali_2020,
author = {Benali, Anouar and Gasperich, Kevin and Jordan, Kenneth D. and Applencourt, Thomas and Luo, Ye and Bennett, M. Chandler and Krogel, Jaron T. and Shulenburger, Luke and Kent, Paul R. C. and Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Caffarel, Michel},
title = {{Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids{\textemdash}A case study in diamond}},
journal = {J. Chem. Phys.},
volume = {153},
number = {18},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0021036}
}
@article{Scemama_2020,
author = {Scemama, Anthony and Giner, Emmanuel and Benali, Anouar and Loos, Pierre-Fran{\c{c}}ois},
title = {{Taming the fixed-node error in diffusion Monte Carlo via range separation}},
journal = {J. Chem. Phys.},
volume = {153},
number = {17},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0026324}
}
@article{Loos_2020.5,
author = {Loos, Pierre-Fran{\c{c}}ois and Damour, Yann and Scemama, Anthony},
title = {{The performance of CIPSI on the ground state electronic energy of benzene}},
journal = {J. Chem. Phys.},
volume = {153},
number = {17},
year = {2020},
month = nov,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/5.0027617}
}
@article{Loos_2019,
author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel},
title = {{A Density-Based Basis-Set Correction for Wave Function Theory}},
journal = {J. Phys. Chem. Lett.},
volume = {10},
number = {11},
pages = {2931--2937},
year = {2019},
month = jun,
publisher = {American Chemical Society},
doi = {10.1021/acs.jpclett.9b01176}
}
@article{Dash_2019,
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {9},
pages = {4896--4906},
year = {2019},
month = sep,
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.9b00476}
}
@article{Burton2019May,
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
journal = {arXiv},
year = {2019},
month = {May},
eprint = {1905.02626},
url = {https://arxiv.org/abs/1905.02626}
}
@article{Giner_2019,
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
title = {{Chemically accurate excitation energies with small basis sets}},
journal = {J. Chem. Phys.},
volume = {151},
number = {14},
year = {2019},
month = oct,
issn = {0021-9606},
publisher = {AIP Publishing},
doi = {10.1063/1.5122976}
}
@article{Garniron_2019,
doi = {10.1021/acs.jctc.9b00176},
url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
year = 2019,
month = {may},
publisher = {American Chemical Society ({ACS})},
author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2019,
doi = {10.1016/j.rechem.2019.100002},
url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
year = 2019,
month = {may},
publisher = {Elsevier {BV}},
pages = {100002},
author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
journal = {Results in Chemistry}
}
@article{Applencourt2018Dec,
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
title = {{Spin adaptation with determinant-based selected configuration interaction}},
journal = {arXiv},
year = {2018},
month = {Dec},
eprint = {1812.06902},
url = {https://arxiv.org/abs/1812.06902}
}
@article{Loos2019Mar,
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
title = {{Reference Energies for Double Excitations}},
journal = {J. Chem. Theory Comput.},
volume = {15},
number = {3},
pages = {1939--1956},
year = {2019},
month = {Mar},
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.8b01205}
}
@article{PinedaFlores2019Feb,
author = {Pineda Flores, Sergio and Neuscamman, Eric},
title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
journal = {J. Phys. Chem. A},
volume = {123},
number = {8},
pages = {1487--1497},
year = {2019},
month = {Feb},
issn = {1089-5639},
publisher = {American Chemical Society},
doi = {10.1021/acs.jpca.8b10671}
}
@phdthesis{yann_garniron_2019_2558127,
author = {Yann Garniron},
title = {{Development and parallel implementation of
selected configuration interaction methods}},
school = {Université de Toulouse},
year = 2019,
month = feb,
doi = {10.5281/zenodo.2558127},
url = {https://doi.org/10.5281/zenodo.2558127}
}
@article{Giner_2018,
doi = {10.1063/1.5052714},
url = {https://doi.org/10.1063%2F1.5052714},
year = 2018,
month = {nov},
publisher = {{AIP} Publishing},
volume = {149},
number = {19},
pages = {194301},
author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
journal = {The Journal of Chemical Physics}
}
@article{Giner2018Oct,
author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
journal = {J. Chem. Theory Comput.},
year = {2018},
month = {Oct},
issn = {1549-9618},
publisher = {American Chemical Society},
doi = {10.1021/acs.jctc.8b00591}
}
@article{Loos_2018,
doi = {10.1021/acs.jctc.8b00406},
url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
year = 2018,
month = {jul},
publisher = {American Chemical Society ({ACS})},
volume = {14},
number = {8},
pages = {4360--4379},
author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2018,
doi = {10.1021/acs.jctc.7b01250},
url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
year = 2018,
month = {jan},
publisher = {American Chemical Society ({ACS})},
volume = {14},
number = {3},
pages = {1395--1402},
author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2018.2,
doi = {10.1063/1.5041327},
url = {https://doi.org/10.1063%2F1.5041327},
year = 2018,
month = {jul},
publisher = {{AIP} Publishing},
volume = {149},
number = {3},
pages = {034108},
author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
journal = {The Journal of Chemical Physics}
}
@article{Dash_2018,
doi = {10.1021/acs.jctc.8b00393},
url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
year = 2018,
month = {jun},
publisher = {American Chemical Society ({ACS})},
volume = {14},
number = {8},
pages = {4176--4182},
author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
journal = {Journal of Chemical Theory and Computation}
}
@article{Garniron_2018,
doi = {10.1063/1.5044503},
url = {https://doi.org/10.1063%2F1.5044503},
year = 2018,
month = {aug},
publisher = {{AIP} Publishing},
volume = {149},
number = {6},
pages = {064103},
author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
title = {Selected configuration interaction dressed by perturbation},
journal = {The Journal of Chemical Physics}
}
@article{Giner_2017,
doi = {10.1063/1.4984616},
url = {https://doi.org/10.1063%2F1.4984616},
year = 2017,
month = {jun},
publisher = {{AIP} Publishing},
volume = {146},
number = {22},
pages = {224108},
author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
journal = {The Journal of Chemical Physics}
}
@article{Garniron_2017,
doi = {10.1063/1.4980034},
url = {https://doi.org/10.1063%2F1.4980034},
year = 2017,
month = {apr},
publisher = {{AIP} Publishing},
volume = {146},
number = {15},
pages = {154107},
author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
journal = {The Journal of Chemical Physics}
}
@article{Garniron_2017.2,
doi = {10.1063/1.4992127},
url = {https://doi.org/10.1063%2F1.4992127},
year = 2017,
month = {jul},
publisher = {{AIP} Publishing},
volume = {147},
number = {3},
pages = {034101},
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
journal = {The Journal of Chemical Physics}
}
@article{Giner_2017.2,
doi = {10.1016/j.comptc.2017.03.001},
url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
year = 2017,
month = {sep},
publisher = {Elsevier {BV}},
volume = {1116},
pages = {134--140},
author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
journal = {Computational and Theoretical Chemistry}
}
@article{Giner_2017.3,
author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
number = {2},
pages = {475-487},
year = {2017},
doi = {10.1021/acs.jctc.6b00827},
note ={PMID: 28094936},
URL = {https://doi.org/10.1021/acs.jctc.6b00827},
eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
}
@article{Giner2016Mar,
author = {Giner, Emmanuel and Angeli, Celestino},
title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
journal = {J. Chem. Phys.},
volume = {144},
number = {10},
pages = {104104},
year = {2016},
month = {Mar},
issn = {0021-9606},
publisher = {American Institute of Physics},
doi = {10.1063/1.4943187}
}
@article{Giner_2016,
doi = {10.1063/1.4940781},
url = {https://doi.org/10.1063%2F1.4940781},
year = 2016,
month = {feb},
publisher = {{AIP} Publishing},
volume = {144},
number = {6},
pages = {064101},
author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
journal = {The Journal of Chemical Physics}
}
@article{Caffarel_2016,
doi = {10.1063/1.4947093},
url = {https://doi.org/10.1063%2F1.4947093},
year = 2016,
month = {apr},
publisher = {{AIP} Publishing},
volume = {144},
number = {15},
pages = {151103},
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
journal = {The Journal of Chemical Physics}
}
@incollection{Caffarel_2016.2,
doi = {10.1021/bk-2016-1234.ch002},
url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
year = 2016,
month = {jan},
publisher = {American Chemical Society},
pages = {15--46},
author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
title = {Using CIPSI Nodes in Diffusion Monte Carlo},
booktitle = {{ACS} Symposium Series}
}
@article{Giner_2015,
doi = {10.1063/1.4905528},
url = {https://doi.org/10.1063%2F1.4905528},
year = 2015,
month = {jan},
publisher = {{AIP} Publishing},
volume = {142},
number = {4},
pages = {044115},
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
journal = {The Journal of Chemical Physics}
}
@article{Giner2015Sep,
author = {Giner, Emmanuel and Angeli, Celestino},
title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
journal = {J. Chem. Phys.},
volume = {143},
number = {12},
pages = {124305},
year = {2015},
month = {Sep},
issn = {0021-9606},
publisher = {American Institute of Physics},
doi = {10.1063/1.4931639}
}
@article{Scemama_2014,
doi = {10.1063/1.4903985},
url = {https://doi.org/10.1063%2F1.4903985},
year = 2014,
month = {dec},
publisher = {{AIP} Publishing},
volume = {141},
number = {24},
pages = {244110},
author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
journal = {The Journal of Chemical Physics}
}
@article{Caffarel_2014,
doi = {10.1021/ct5004252},
url = {https://doi.org/10.1021%2Fct5004252},
year = 2014,
month = {nov},
publisher = {American Chemical Society ({ACS})},
volume = {10},
number = {12},
pages = {5286--5296},
author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule},
journal = {Journal of Chemical Theory and Computation}
}
@article{Giner_2013,
doi = {10.1139/cjc-2013-0017},
url = {https://doi.org/10.1139%2Fcjc-2013-0017},
year = 2013,
month = {sep},
publisher = {Canadian Science Publishing},
volume = {91},
number = {9},
pages = {879--885},
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
journal = {Canadian Journal of Chemistry}
}
@article{Scemama2013Nov,
author = {Scemama, Anthony and Giner, Emmanuel},
title = {{An efficient implementation of Slater-Condon rules}},
journal = {arXiv},
year = {2013},
month = {Nov},
eprint = {1311.6244},
url = {https://arxiv.org/abs/1311.6244}
}
@article{Bytautas_2009,
doi = {10.1016/j.chemphys.2008.11.021},
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
year = 2009,
month = {feb},
publisher = {Elsevier {BV}},
volume = {356},
number = {1-3},
pages = {64--75},
author = {Laimutis Bytautas and Klaus Ruedenberg},
title = {A priori identification of configurational deadwood},
journal = {Chemical Physics}
}
@article{Anderson_2018,
doi = {10.1016/j.comptc.2018.08.017},
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
year = 2018,
month = {oct},
publisher = {Elsevier {BV}},
volume = {1142},
pages = {66--77},
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
journal = {Computational and Theoretical Chemistry}
}
@article{Bender_1969,
doi = {10.1103/physrev.183.23},
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
year = 1969,
month = {jul},
publisher = {American Physical Society ({APS})},
volume = {183},
number = {1},
pages = {23--30},
author = {Charles F. Bender and Ernest R. Davidson},
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
journal = {Phys. Rev.}
}
@article{Whitten_1969,
doi = {10.1063/1.1671985},
url = {https://doi.org/10.1063%2F1.1671985},
year = 1969,
month = {dec},
publisher = {{AIP} Publishing},
volume = {51},
number = {12},
pages = {5584--5596},
author = {J. L. Whitten and Melvyn Hackmeyer},
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
journal = {The Journal of Chemical Physics}
}
@article{Huron_1973,
doi = {10.1063/1.1679199},
url = {https://doi.org/10.1063%2F1.1679199},
year = 1973,
month = {jun},
publisher = {{AIP} Publishing},
volume = {58},
number = {12},
pages = {5745--5759},
author = {B. Huron and J. P. Malrieu and P. Rancurel},
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
journal = {The Journal of Chemical Physics}
}
@article{Knowles_1984,
author="Peter J. Knowles and Nicholas C Handy",
year=1984,
journal={Chem. Phys. Letters},
volume=111,
pages="315--321",
title="A New Determinant-based Full Configuration Interaction Method"
}
@article{Sharma_2017,
doi = {10.1021/acs.jctc.6b01028},
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
year = 2017,
month = {mar},
publisher = {American Chemical Society ({ACS})},
volume = {13},
number = {4},
pages = {1595--1604},
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
journal = {Journal of Chemical Theory and Computation}
}
@article{Holmes_2016,
doi = {10.1021/acs.jctc.6b00407},
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
year = 2016,
month = {aug},
publisher = {American Chemical Society ({ACS})},
volume = {12},
number = {8},
pages = {3674--3680},
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
journal = {Journal of Chemical Theory and Computation}
}
@article{Evangelisti_1983,
doi = {10.1016/0301-0104(83)85011-3},
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
year = 1983,
month = {feb},
publisher = {Elsevier {BV}},
volume = {75},
number = {1},
pages = {91--102},
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
title = {Convergence of an improved {CIPSI} algorithm},
journal = {Chemical Physics}
}
@article{Booth_2009,
doi = {10.1063/1.3193710},
url = {https://doi.org/10.1063%2F1.3193710},
year = 2009,
publisher = {{AIP} Publishing},
volume = {131},
number = {5},
pages = {054106},
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
journal = {The Journal of Chemical Physics}
}
@article{Booth_2010,
doi = {10.1063/1.3407895},
url = {https://doi.org/10.1063%2F1.3407895},
year = 2010,
month = {may},
publisher = {{AIP} Publishing},
volume = {132},
number = {17},
pages = {174104},
author = {George H. Booth and Ali Alavi},
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
journal = {The Journal of Chemical Physics}
}
@article{Cleland_2010,
doi = {10.1063/1.3302277},
url = {https://doi.org/10.1063%2F1.3302277},
year = 2010,
month = {jan},
publisher = {{AIP} Publishing},
volume = {132},
number = {4},
pages = {041103},
author = {Deidre Cleland and George H. Booth and Ali Alavi},
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
journal = {The Journal of Chemical Physics}
}
@article{Garniron_2017b,
doi = {10.1063/1.4992127},
url = {https://doi.org/10.1063%2F1.4992127},
year = 2017,
month = {jul},
publisher = {{AIP} Publishing},
volume = {147},
number = {3},
pages = {034101},
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
journal = {The Journal of Chemical Physics}
}

2
external/irpf90 vendored

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

5
plugins/local/cipsi_tc_bi_ortho/selection.irp.f
View File

@ -795,6 +795,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_ormas) then
logical, external :: det_allowed_ormas
if (.not.det_allowed_ormas(det)) cycle
endif
if(do_only_cas) then if(do_only_cas) then
if( number_of_particles(det) > 0 ) cycle if( number_of_particles(det) > 0 ) cycle
if( number_of_holes(det) > 0 ) cycle if( number_of_holes(det) > 0 ) cycle

226
plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
View File

@ -4,7 +4,7 @@
subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res) subroutine get_grad1_u12_withsq_r1_seq(ipoint, n_grid2, resx, resy, resz, res)
BEGIN_DOC BEGIN_DOC
! !
! grad_1 u(r1,r2) ! grad_1 u(r1,r2)
! !
! we use grid for r1 and extra_grid for r2 ! we use grid for r1 and extra_grid for r2
@ -167,9 +167,9 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
integer :: jpoint integer :: jpoint
integer :: i_nucl, p, mpA, npA, opA integer :: i_nucl, p, mpA, npA, opA
double precision :: r2(3) double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp double precision :: dx, dy, dz, r12, tmp, r12_inv
double precision :: mu_val, mu_tmp, mu_der(3) double precision :: mu_val, mu_tmp, mu_der(3)
double precision :: rn(3), f1A, gard1_f1A(3), f2A, gard2_f2A(3), g12, gard1_g12(3) double precision :: rn(3), f1A, grad1_f1A(3), f2A, grad2_f2A(3), g12, grad1_g12(3)
double precision :: tmp1, tmp2 double precision :: tmp1, tmp2
@ -181,7 +181,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2) ! d/dy1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (y1 - y2)
! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2) ! d/dz1 j(mu,r12) = 0.5 * [(1 - erf(mu * r12)) / r12] * (z1 - z2)
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
@ -191,15 +191,19 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz) r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0 if(r12 .lt. 1d-20) then
grady(jpoint) = 0.d0 gradx(jpoint) = 0.d0
gradz(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle cycle
endif endif
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) / r12 r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu_erf * r12)) * r12_inv
gradx(jpoint) = tmp * dx gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy grady(jpoint) = tmp * dy
@ -208,10 +212,10 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
elseif(j2e_type .eq. "Mur") then elseif(j2e_type .eq. "Mur") then
! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2) ! d/dx1 j(mu(r1,r2),r12) = exp(-(mu(r1,r2)*r12)**2) /(2 *sqrt(pi) * mu(r1,r2)**2 ) d/dx1 mu(r1,r2)
! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2) ! + 0.5 * (1 - erf(mu(r1,r2) *r12))/r12 * (x1 - x2)
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
@ -220,23 +224,29 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
call mu_r_val_and_grad(r1, r2, mu_val, mu_der) r12 = dx * dx + dy * dy + dz * dz
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
if(r12 .lt. 1d-10) then if(r12 .lt. 1d-20) then
gradx(jpoint) = 0.d0 gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0 gradz(jpoint) = 0.d0
cycle cycle
endif endif
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) / r12 r12_inv = 1.d0/dsqrt(r12)
r12 = r12*r12_inv
call mu_r_val_and_grad(r1, r2, mu_val, mu_der)
mu_tmp = mu_val * r12
tmp = inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / (mu_val * mu_val)
gradx(jpoint) = tmp * mu_der(1)
grady(jpoint) = tmp * mu_der(2)
gradz(jpoint) = tmp * mu_der(3)
tmp = 0.5d0 * (1.d0 - derf(mu_tmp)) * r12_inv
gradx(jpoint) = gradx(jpoint) + tmp * dx gradx(jpoint) = gradx(jpoint) + tmp * dx
grady(jpoint) = grady(jpoint) + tmp * dy grady(jpoint) = grady(jpoint) + tmp * dy
@ -254,7 +264,7 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
PROVIDE a_boys PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
@ -263,14 +273,17 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz) r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-10) then if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0 gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0 gradz(jpoint) = 0.d0
cycle cycle
endif endif
r12 = dsqrt(r12)
tmp = 1.d0 + a_boys * r12 tmp = 1.d0 + a_boys * r12
tmp = 0.5d0 / (r12 * tmp * tmp) tmp = 0.5d0 / (r12 * tmp * tmp)
@ -281,24 +294,60 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
elseif(j2e_type .eq. "Boys_Handy") then elseif(j2e_type .eq. "Boys_Handy") then
integer :: powmax
powmax = max(maxval(jBH_m),maxval(jBH_n))
double precision, allocatable :: f1A_power(:), f2A_power(:), double_p(:), g12_power(:)
allocate (f1A_power(-1:powmax), f2A_power(-1:powmax), g12_power(-1:powmax), double_p(0:powmax))
do p=0,powmax
double_p(p) = dble(p)
enddo
f1A_power(-1) = 0.d0
f2A_power(-1) = 0.d0
g12_power(-1) = 0.d0
f1A_power(0) = 1.d0
f2A_power(0) = 1.d0
g12_power(0) = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint) r2(3) = final_grid_points_extra(3,jpoint)
gradx(jpoint) = 0.d0 gradx(jpoint) = 0.d0
grady(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0 gradz(jpoint) = 0.d0
do i_nucl = 1, nucl_num
do i_nucl = 1, nucl_num
rn(1) = nucl_coord(i_nucl,1) rn(1) = nucl_coord(i_nucl,1)
rn(2) = nucl_coord(i_nucl,2) rn(2) = nucl_coord(i_nucl,2)
rn(3) = nucl_coord(i_nucl,3) rn(3) = nucl_coord(i_nucl,3)
call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, gard1_f1A) call jBH_elem_fct_grad(jBH_en(i_nucl), r1, rn, f1A, grad1_f1A)
call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, gard2_f2A) call jBH_elem_fct_grad(jBH_en(i_nucl), r2, rn, f2A, grad2_f2A)
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, gard1_g12) call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, grad1_g12)
! Compute powers of f1A and f2A
do p = 1, maxval(jBH_m(:,i_nucl))
f1A_power(p) = f1A_power(p-1) * f1A
enddo
do p = 1, maxval(jBH_n(:,i_nucl))
f2A_power(p) = f2A_power(p-1) * f2A
enddo
do p = 1, maxval(jBH_o(:,i_nucl))
g12_power(p) = g12_power(p-1) * g12
enddo
do p = 1, jBH_size do p = 1, jBH_size
mpA = jBH_m(p,i_nucl) mpA = jBH_m(p,i_nucl)
@ -309,23 +358,31 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
tmp = tmp * 0.5d0 tmp = tmp * 0.5d0
endif endif
tmp1 = 0.d0 !TODO : Powers to optimize here
if(mpA .gt. 0) then
tmp1 = tmp1 + dble(mpA) * f1A**dble(mpA-1) * f2A**dble(npA)
endif
if(npA .gt. 0) then
tmp1 = tmp1 + dble(npA) * f1A**dble(npA-1) * f2A**dble(mpA)
endif
tmp1 = tmp1 * g12**dble(opA)
tmp2 = 0.d0 ! tmp1 = 0.d0
if(opA .gt. 0) then ! if(mpA .gt. 0) then
tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA)) ! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
endif ! endif
! if(npA .gt. 0) then
! tmp1 = tmp1 + dble(npA) * f1A**(npA-1) * f2A**mpA
! endif
! tmp1 = tmp1 * g12**(opA)
!
! tmp2 = 0.d0
! if(opA .gt. 0) then
! tmp2 = tmp2 + dble(opA) * g12**(opA-1) * (f1A**(mpA) * f2A**(npA) + f1A**(npA) * f2A**(mpA))
! endif
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * gard1_f1A(1) + tmp2 * gard1_g12(1)) tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * gard1_f1A(2) + tmp2 * gard1_g12(2)) tmp1 = tmp1 * g12_power(opA)
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * gard1_f1A(3) + tmp2 * gard1_g12(3))
tmp2 = double_p(opA) * g12_power(opA-1) * (f1A_power(mpA) * f2A_power(npA) + f1A_power(npA) * f2A_power(mpA))
gradx(jpoint) = gradx(jpoint) + tmp * (tmp1 * grad1_f1A(1) + tmp2 * grad1_g12(1))
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * grad1_f1A(2) + tmp2 * grad1_g12(2))
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * grad1_f1A(3) + tmp2 * grad1_g12(3))
enddo ! p enddo ! p
enddo ! i_nucl enddo ! i_nucl
enddo ! jpoint enddo ! jpoint
@ -361,10 +418,10 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
integer :: jpoint integer :: jpoint
double precision :: r2(3) double precision :: r2(3)
double precision :: dx, dy, dz, r12, tmp double precision :: dx, dy, dz, r12, r12_inv, tmp
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
@ -374,15 +431,19 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz) r12 = dx * dx + dy * dy + dz * dz
if(r12 .lt. 1d-10) then
gradx(jpoint) = 0.d0 if(r12 .lt. 1d-20) then
grady(jpoint) = 0.d0 gradx(jpoint) = 0.d0
gradz(jpoint) = 0.d0 grady(jpoint) = 0.d0
gradz(jpoint) = 0.d0
cycle cycle
endif endif
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) / r12 r12_inv = 1.d0 / dsqrt(r12)
r12 = r12 * r12_inv
tmp = 0.5d0 * (1.d0 - derf(mu * r12)) * r12_inv
gradx(jpoint) = tmp * dx gradx(jpoint) = tmp * dx
grady(jpoint) = tmp * dy grady(jpoint) = tmp * dy
@ -406,7 +467,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
integer :: jpoint integer :: jpoint
double precision :: r2(3) double precision :: r2(3)
double precision :: dx, dy, dz double precision :: dx, dy, dz
double precision :: mu_tmp, r12 double precision :: mu_tmp, r12, mu_erf_inv
PROVIDE final_grid_points_extra PROVIDE final_grid_points_extra
@ -414,20 +475,21 @@ subroutine j12_r1_seq(r1, n_grid2, res)
PROVIDE mu_erf PROVIDE mu_erf
do jpoint = 1, n_points_extra_final_grid ! r2 mu_erf_inv = 1.d0 / mu_erf
do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint) r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz) r12 = dsqrt(dx * dx + dy * dy + dz * dz)
mu_tmp = mu_erf * r12 mu_tmp = mu_erf * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) / mu_erf res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(mu_tmp)) - inv_sq_pi_2 * dexp(-mu_tmp*mu_tmp) * mu_erf_inv
enddo enddo
elseif(j2e_type .eq. "Boys") then elseif(j2e_type .eq. "Boys") then
@ -436,7 +498,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
PROVIDE a_boys PROVIDE a_boys
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
@ -478,19 +540,19 @@ subroutine jmu_r1_seq(mu, r1, n_grid2, res)
tmp1 = inv_sq_pi_2 / mu tmp1 = inv_sq_pi_2 / mu
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r2(1) = final_grid_points_extra(1,jpoint) r2(1) = final_grid_points_extra(1,jpoint)
r2(2) = final_grid_points_extra(2,jpoint) r2(2) = final_grid_points_extra(2,jpoint)
r2(3) = final_grid_points_extra(3,jpoint) r2(3) = final_grid_points_extra(3,jpoint)
dx = r1(1) - r2(1) dx = r1(1) - r2(1)
dy = r1(2) - r2(2) dy = r1(2) - r2(2)
dz = r1(3) - r2(3) dz = r1(3) - r2(3)
r12 = dsqrt(dx * dx + dy * dy + dz * dz) r12 = dsqrt(dx * dx + dy * dy + dz * dz)
tmp2 = mu * r12 tmp2 = mu * r12
res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2) res(jpoint) = 0.5d0 * r12 * (1.d0 - derf(tmp2)) - tmp1 * dexp(-tmp2*tmp2)
enddo enddo
@ -517,7 +579,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0 res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint) r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint) r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint) r(3) = final_grid_points_extra(3,jpoint)
@ -536,7 +598,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0 res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint) r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint) r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint) r(3) = final_grid_points_extra(3,jpoint)
@ -556,7 +618,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0 res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint) r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint) r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint) r(3) = final_grid_points_extra(3,jpoint)
@ -574,7 +636,7 @@ subroutine env_nucl_r1_seq(n_grid2, res)
res = 1.d0 res = 1.d0
do jpoint = 1, n_points_extra_final_grid ! r2 do jpoint = 1, n_points_extra_final_grid ! r2
r(1) = final_grid_points_extra(1,jpoint) r(1) = final_grid_points_extra(1,jpoint)
r(2) = final_grid_points_extra(2,jpoint) r(2) = final_grid_points_extra(2,jpoint)
r(3) = final_grid_points_extra(3,jpoint) r(3) = final_grid_points_extra(3,jpoint)
@ -604,7 +666,7 @@ end
subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz) subroutine get_grad1_u12_2e_r1_seq(ipoint, n_grid2, resx, resy, resz)
BEGIN_DOC BEGIN_DOC
! !
! grad_1 u_2e(r1,r2) ! grad_1 u_2e(r1,r2)
! !
! we use grid for r1 and extra_grid for r2 ! we use grid for r1 and extra_grid for r2
@ -724,7 +786,7 @@ end
subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res) subroutine get_u12_2e_r1_seq(ipoint, n_grid2, res)
BEGIN_DOC BEGIN_DOC
! !
! u_2e(r1,r2) ! u_2e(r1,r2)
! !
! we use grid for r1 and extra_grid for r2 ! we use grid for r1 and extra_grid for r2
@ -820,11 +882,11 @@ end
! --- ! ---
subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct) subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, grad1_fct)
implicit none implicit none
double precision, intent(in) :: alpha, r1(3), r2(3) double precision, intent(in) :: alpha, r1(3), r2(3)
double precision, intent(out) :: fct, gard1_fct(3) double precision, intent(out) :: fct, grad1_fct(3)
double precision :: dist, tmp1, tmp2 double precision :: dist, tmp1, tmp2
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) & dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
@ -836,18 +898,18 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
fct = alpha * dist * tmp1 fct = alpha * dist * tmp1
if(dist .lt. 1d-10) then if(dist .lt. 1d-10) then
gard1_fct(1) = 0.d0 grad1_fct(1) = 0.d0
gard1_fct(2) = 0.d0 grad1_fct(2) = 0.d0
gard1_fct(3) = 0.d0 grad1_fct(3) = 0.d0
else else
tmp2 = alpha * tmp1 * tmp1 / dist tmp2 = alpha * tmp1 * tmp1 / dist
gard1_fct(1) = tmp2 * (r1(1) - r2(1)) grad1_fct(1) = tmp2 * (r1(1) - r2(1))
gard1_fct(2) = tmp2 * (r1(2) - r2(2)) grad1_fct(2) = tmp2 * (r1(2) - r2(2))
gard1_fct(3) = tmp2 * (r1(3) - r2(3)) grad1_fct(3) = tmp2 * (r1(3) - r2(3))
endif endif
return return
end end
! --- ! ---

140
scripts/ezfio_interface/qp_edit_template
View File

@ -8,14 +8,14 @@ open Sexplib.Std
(** Interactive editing of the input. (** Interactive editing of the input.
WARNING WARNING
This file is automatically generated by This file is automatically generated by
`${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py` `${{QP_ROOT}}/scripts/ezfio_interface/ei_handler.py`
*) *)
(** Keywords used to define input sections *) (** Keywords used to define input sections *)
type keyword = type keyword =
| Ao_basis | Ao_basis
| Determinants_by_hand | Determinants_by_hand
| Electrons | Electrons
@ -37,7 +37,7 @@ let keyword_to_string = function
(** Create the header of the temporary file *) (** Create the header of the temporary file *)
let file_header filename = let file_header filename =
Printf.sprintf " Printf.sprintf "
================================================================== ==================================================================
Quantum Package Quantum Package
@ -47,7 +47,7 @@ Editing file `%s`
" filename " filename
(** Creates the header of a section *) (** Creates the header of a section *)
let make_header kw = let make_header kw =
@ -58,14 +58,14 @@ let make_header kw =
(** Returns the rst string of section [s] *) (** Returns the rst string of section [s] *)
let get s = let get s =
let header = (make_header s) in let header = (make_header s) in
let f (read,to_rst) = let f (read,to_rst) =
match read () with match read () with
| Some text -> header ^ (Rst_string.to_string (to_rst text)) | Some text -> header ^ (Rst_string.to_string (to_rst text))
| None -> "" | None -> ""
in in
let rst = let rst =
try try
begin begin
let open Input in let open Input in
@ -84,27 +84,27 @@ let get s =
end end
with with
| Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "") | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
in in
rst rst
(** Applies the changes from the string [str] corresponding to section [s] *) (** Applies the changes from the string [str] corresponding to section [s] *)
let set str s = let set str s =
let header = (make_header s) in let header = (make_header s) in
match String_ext.substr_index ~pos:0 ~pattern:header str with match String_ext.substr_index ~pos:0 ~pattern:header str with
| None -> () | None -> ()
| Some idx -> | Some idx ->
begin begin
let index_begin = idx + (String.length header) in let index_begin = idx + (String.length header) in
let index_end = let index_end =
match ( String_ext.substr_index ~pos:(index_begin+(String.length header)+1) match ( String_ext.substr_index ~pos:(index_begin+(String.length header)+1)
~pattern:"==" str) with ~pattern:"==" str) with
| Some i -> i | Some i -> i
| None -> String.length str | None -> String.length str
in in
let l = index_end - index_begin in let l = index_end - index_begin in
let str = String.sub str index_begin l let str = String.sub str index_begin l
|> Rst_string.of_string |> Rst_string.of_string
in in
let write (of_rst,w) s = let write (of_rst,w) s =
@ -129,29 +129,37 @@ let set str s =
(** Creates the temporary file for interactive editing *) (** Creates the temporary file for interactive editing *)
let create_temp_file ezfio_filename fields = let create_temp_file ?filename ezfio_filename fields =
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in let temp_filename =
match filename with
| None -> Filename.temp_file "qp_edit_" ".rst"
| Some f -> f
in
let () =
match filename with
| None -> at_exit (fun () -> Sys.remove temp_filename)
| _ -> ()
in
begin begin
let oc = open_out temp_filename in let oc = open_out temp_filename in
(file_header ezfio_filename) :: (List.map get fields) (file_header ezfio_filename) :: (List.map get fields)
|> String.concat "\n" |> String.concat "\n"
|> Printf.fprintf oc "%s"; |> Printf.fprintf oc "%s";
close_out oc; close_out oc;
at_exit (fun () -> Sys.remove temp_filename);
temp_filename temp_filename
end end
let run check_only ?ndet ?state ezfio_filename =
let run check_only ?ndet ?state ?read ?write ezfio_filename =
(* Set check_only if the arguments are not empty *) (* Set check_only if the arguments are not empty *)
let check_only = let open_editor =
match ndet, state with match ndet, state, read, write with
| None, None -> check_only | None, None, None, None -> not check_only
| _ -> true | _ -> false
in in
(* Open EZFIO *) (* Open EZFIO *)
@ -163,7 +171,7 @@ let run check_only ?ndet ?state ezfio_filename =
(* Clean qp_stop status *) (* Clean qp_stop status *)
[ "qpstop" ; "qpkill" ] [ "qpstop" ; "qpkill" ]
|> List.iter (fun f -> |> List.iter (fun f ->
let stopfile = let stopfile =
Filename.concat (Qpackage.ezfio_work ezfio_filename) f Filename.concat (Qpackage.ezfio_work ezfio_filename) f
in in
if Sys.file_exists stopfile then if Sys.file_exists stopfile then
@ -173,7 +181,7 @@ let run check_only ?ndet ?state ezfio_filename =
(* Reorder basis set *) (* Reorder basis set *)
begin begin
match Input.Ao_basis.read() with match Input.Ao_basis.read() with
| Some aos -> | Some aos ->
let ordering = Input.Ao_basis.ordering aos in let ordering = Input.Ao_basis.ordering aos in
let test = Array.copy ordering in let test = Array.copy ordering in
Array.sort compare test ; Array.sort compare test ;
@ -184,7 +192,7 @@ let run check_only ?ndet ?state ezfio_filename =
Input.Ao_basis.write new_aos; Input.Ao_basis.write new_aos;
match Input.Mo_basis.read() with match Input.Mo_basis.read() with
| None -> () | None -> ()
| Some mos -> | Some mos ->
let new_mos = Input.Mo_basis.reorder mos ordering in let new_mos = Input.Mo_basis.reorder mos ordering in
Input.Mo_basis.write new_mos Input.Mo_basis.write new_mos
end end
@ -200,7 +208,7 @@ let run check_only ?ndet ?state ezfio_filename =
begin begin
match state with match state with
| None -> () | None -> ()
| Some range -> | Some range ->
begin begin
Input.Determinants_by_hand.extract_states range Input.Determinants_by_hand.extract_states range
end end
@ -210,14 +218,14 @@ let run check_only ?ndet ?state ezfio_filename =
(* (*
let output = (file_header ezfio_filename) :: ( let output = (file_header ezfio_filename) :: (
List.map get [ List.map get [
Ao_basis ; Ao_basis ;
Mo_basis ; Mo_basis ;
]) ])
in in
String.concat output String.concat output
|> print_string |> print_string
*) *)
let tasks = [ let tasks = [
Nuclei_by_hand ; Nuclei_by_hand ;
Ao_basis; Ao_basis;
@ -230,33 +238,37 @@ let run check_only ?ndet ?state ezfio_filename =
(* Create the temp file *) (* Create the temp file *)
let temp_filename = let temp_filename =
create_temp_file ezfio_filename tasks match read, write with
| None, None -> create_temp_file ezfio_filename tasks
| Some filename, None -> filename
| None, filename -> create_temp_file ?filename ezfio_filename tasks
| x, y -> failwith "read and write options are incompatible"
in in
(* Open the temp file with external editor *)
let editor =
try Sys.getenv "EDITOR"
with Not_found -> "vi"
in
match check_only with if open_editor then
| true -> () begin
| false -> (* Open the temp file with external editor *)
Printf.sprintf "%s %s" editor temp_filename let editor =
|> Sys.command |> ignore try Sys.getenv "EDITOR"
; with Not_found -> "vi"
in
Printf.sprintf "%s %s" editor temp_filename
|> Sys.command |> ignore
end;
(* Re-read the temp file *) if write = None then
let temp_string = (* Re-read the temp file *)
let ic = open_in temp_filename in let temp_string =
let result = let ic = open_in temp_filename in
input_lines ic let result =
|> String.concat "\n" input_lines ic
|> String.concat "\n"
in
close_in ic;
result
in in
close_in ic; List.iter (fun x -> set temp_string x) tasks
result
in
List.iter (fun x -> set temp_string x) tasks
@ -264,7 +276,7 @@ let run check_only ?ndet ?state ezfio_filename =
(** Remove the backup file *) (** Remove the backup file *)
let remove_backup ezfio_filename = let remove_backup ezfio_filename =
let backup_filename = let backup_filename =
Printf.sprintf "%s/work/backup.tar" ezfio_filename Printf.sprintf "%s/work/backup.tar" ezfio_filename
in in
try Sys.remove backup_filename try Sys.remove backup_filename
@ -273,7 +285,7 @@ let remove_backup ezfio_filename =
(** Create a backup file in case of an exception *) (** Create a backup file in case of an exception *)
let create_backup ezfio_filename = let create_backup ezfio_filename =
remove_backup ezfio_filename; remove_backup ezfio_filename;
let backup_filename = let backup_filename =
Printf.sprintf "%s/work/backup.tar" ezfio_filename Printf.sprintf "%s/work/backup.tar" ezfio_filename
in in
try try
@ -289,7 +301,7 @@ let create_backup ezfio_filename =
(** Restore the backup file when an exception occuprs *) (** Restore the backup file when an exception occuprs *)
let restore_backup ezfio_filename = let restore_backup ezfio_filename =
let filename = let filename =
Printf.sprintf "%s/work/backup.tar" ezfio_filename Printf.sprintf "%s/work/backup.tar" ezfio_filename
in in
if Sys.file_exists filename then if Sys.file_exists filename then
@ -312,6 +324,16 @@ let () =
doc="Checks the input data"; doc="Checks the input data";
arg=Without_arg; }}; arg=Without_arg; }};
{{
short='w'; long="write"; opt=Optional;
doc="Writes the qp_edit file to a file\"";
arg=With_arg "<string>"; }};
{{
short='r'; long="read"; opt=Optional;
doc="Reads the file and applies it to the EZFIO\"";
arg=With_arg "<string>"; }};
{{ short='n'; long="ndet"; opt=Optional; {{ short='n'; long="ndet"; opt=Optional;
doc="Truncates the wavefunction to the target number of determinants"; doc="Truncates the wavefunction to the target number of determinants";
arg=With_arg "<int>"; }}; arg=With_arg "<int>"; }};
@ -328,6 +350,12 @@ let () =
end; end;
(* Handle options *) (* Handle options *)
let write =
Command_line.get "write"
in
let read =
Command_line.get "read"
in
let ndet = let ndet =
match Command_line.get "ndet" with match Command_line.get "ndet" with
| None -> None | None -> None
@ -353,7 +381,7 @@ let () =
(* Run the program *) (* Run the program *)
try try
if (not c) then create_backup ezfio_filename; if (not c) then create_backup ezfio_filename;
run c ?ndet ?state ezfio_filename run c ?ndet ?state ?read ?write ezfio_filename
with with
| Failure exc | Failure exc
| Invalid_argument exc -> | Invalid_argument exc ->

3
src/ao_two_e_ints/cholesky.irp.f
View File

@ -66,7 +66,8 @@ END_PROVIDER
else else
PROVIDE nucl_coord PROVIDE nucl_coord ao_two_e_integral_schwartz
call set_multiple_levels_omp(.False.)
if (do_direct_integrals) then if (do_direct_integrals) then
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then

33
src/bitmask/EZFIO.cfg
View File

@ -3,3 +3,36 @@ type: integer
doc: Number of active |MOs| doc: Number of active |MOs|
interface: ezfio interface: ezfio
[do_ormas]
type: logical
doc: if |true| restrict selection based on ORMAS rules
interface: ezfio, provider, ocaml
default: false
[ormas_n_space]
type: integer
doc: Number of active spaces
interface: ezfio, provider, ocaml
default: 1
[ormas_mstart]
type: integer
doc: starting orb for each ORMAS space
size: (bitmask.ormas_n_space)
interface: ezfio
#default: (1)
[ormas_min_e]
type: integer
doc: min number of electrons in each ORMAS space
size: (bitmask.ormas_n_space)
interface: ezfio
#default: (0)
[ormas_max_e]
type: integer
doc: max number of electrons in each ORMAS space
size: (bitmask.ormas_n_space)
interface: ezfio
#default: (electrons.elec_num)

206
src/bitmask/bitmasks_ormas.irp.f Normal file
View File

@ -0,0 +1,206 @@
use bitmasks
BEGIN_PROVIDER [integer, ormas_mstart, (ormas_n_space) ]
implicit none
BEGIN_DOC
! first orbital idx in each active space
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_bitmask_ormas_mstart(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_mstart ] <<<<< ..'
call ezfio_get_bitmask_ormas_mstart(ormas_mstart)
ASSERT (ormas_mstart(1).eq.1)
else if (ormas_n_space.eq.1) then
ormas_mstart = 1
else
print *, 'bitmask/ormas_mstart not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( ormas_mstart, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read ormas_mstart with MPI'
endif
IRP_ENDIF
! call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [integer, ormas_min_e, (ormas_n_space) ]
implicit none
BEGIN_DOC
! min nelec in each active space
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_bitmask_ormas_min_e(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_min_e ] <<<<< ..'
call ezfio_get_bitmask_ormas_min_e(ormas_min_e)
else if (ormas_n_space.eq.1) then
ormas_min_e = 0
else
print *, 'bitmask/ormas_min_e not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( ormas_min_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read ormas_min_e with MPI'
endif
IRP_ENDIF
! call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [integer, ormas_max_e, (ormas_n_space) ]
implicit none
BEGIN_DOC
! max nelec in each active space
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
call ezfio_has_bitmask_ormas_max_e(has)
if (has) then
! write(6,'(A)') '.. >>>>> [ IO READ: ormas_max_e ] <<<<< ..'
call ezfio_get_bitmask_ormas_max_e(ormas_max_e)
else if (ormas_n_space.eq.1) then
ormas_max_e = elec_num
else
print *, 'bitmask/ormas_max_e not found in EZFIO file'
stop 1
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( ormas_max_e, ormas_n_space, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read ormas_max_e with MPI'
endif
IRP_ENDIF
! call write_time(6)
END_PROVIDER
BEGIN_PROVIDER [ integer, ormas_n_orb, (ormas_n_space) ]
&BEGIN_PROVIDER [ integer, ormas_max_n_orb ]
implicit none
BEGIN_DOC
! number of orbitals in each ormas space
END_DOC
integer :: i
ormas_n_orb = 0
ormas_n_orb(ormas_n_space) = mo_num + 1 - ormas_mstart(ormas_n_space)
do i = ormas_n_space-1, 1, -1
ormas_n_orb(i) = ormas_mstart(i+1) - ormas_mstart(i)
ASSERT (ormas_n_orb(i).ge.1)
enddo
ormas_max_n_orb = maxval(ormas_n_orb)
END_PROVIDER
BEGIN_PROVIDER [ integer, ormas_list_orb, (ormas_max_n_orb, ormas_n_space) ]
implicit none
BEGIN_DOC
! list of orbitals in each ormas space
END_DOC
integer :: i,j,k
ormas_list_orb = 0
i = 1
do j = 1, ormas_n_space
do k = 1, ormas_n_orb(j)
ormas_list_orb(k,j) = i
i += 1
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ormas_bitmask, (N_int, ormas_n_space) ]
implicit none
BEGIN_DOC
! bitmask for each ormas space
END_DOC
integer :: j
ormas_bitmask = 0_bit_kind
do j = 1, ormas_n_space
call list_to_bitstring(ormas_bitmask(1,j), ormas_list_orb(:,j), ormas_n_orb(j), N_int)
enddo
END_PROVIDER
subroutine ormas_occ(key_in, occupancies)
implicit none
BEGIN_DOC
! number of electrons in each ormas space
END_DOC
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer, intent(out) :: occupancies(ormas_n_space)
integer :: i,ispin,ispace
occupancies = 0
! TODO: get start/end of each space within N_int
do ispace=1,ormas_n_space
do ispin=1,2
do i=1,N_int
occupancies(ispace) += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
enddo
enddo
enddo
end
logical function det_allowed_ormas(key_in)
implicit none
BEGIN_DOC
! return true if det has allowable ormas occupations
END_DOC
integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: i,ispin,ispace,occ
det_allowed_ormas = .True.
if (ormas_n_space.eq.1) return
det_allowed_ormas = .False.
! TODO: get start/end of each space within N_int
do ispace=1,ormas_n_space
occ = 0
do ispin=1,2
do i=1,N_int
occ += popcnt(iand(ormas_bitmask(i,ispace),key_in(i,ispin)))
enddo
enddo
if ((occ.lt.ormas_min_e(ispace)).or.(occ.gt.ormas_max_e(ispace))) return
enddo
det_allowed_ormas = .True.
end

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 * If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2| determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Diagonalizes |H| in the enlarged internal space * Diagonalizes |H| in the enlarged internal space
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2` * Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
or deterministically, depending on :option:`perturbation do_pt2` or deterministically, depending on :option:`perturbation do_pt2`
* Extrapolates the variational energy by fitting * Extrapolates the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}` :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation :c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It of the stochastic |PT2| :cite:`Garniron_2017b`. Hence, it is a semi-stochastic selection. It
* Selects the most important determinants from the external space and adds them to the * Selects the most important determinants from the external space and adds them to the
internal space, on the fly with the computation of the PT2 with the stochastic algorithm internal space, on the fly with the computation of the PT2 with the stochastic algorithm
presented in :cite:`Garniron_2017.2`. presented in :cite:`Garniron_2017b`.
* If :option:`determinants s2_eig` is |true|, it adds all the necessary * If :option:`determinants s2_eig` is |true|, it adds all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2| determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Extrapolates the variational energy by fitting * Extrapolates the variational energy by fitting

5
src/cipsi/selection.irp.f
View File

@ -627,6 +627,11 @@ subroutine fill_buffer_$DOUBLE(i_generator, sp, h1, h2, bannedOrb, banned, fock_
call apply_particle(mask, s1, p1, det, ok, N_int) call apply_particle(mask, s1, p1, det, ok, N_int)
endif endif
if (do_ormas) then
logical, external :: det_allowed_ormas
if (.not.det_allowed_ormas(det)) cycle
endif
if (do_only_cas) then if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then if (number_of_particles(det)>0) then

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 use selection_types
implicit none implicit none
BEGIN_DOC
! Computes the PT2 energy using ZMQ
END_DOC
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, intent(in) :: N_in integer, intent(in) :: N_in

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

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

18
src/scf_utils/fock_matrix.irp.f
View File

@ -11,13 +11,13 @@
! |-----------------------| ! |-----------------------|
! | Fcv | F^a | Rvv | ! | Fcv | F^a | Rvv |
! !
! C: Core, O: Open, V: Virtual ! C: Core, O: Open, V: Virtual
! !
! Rcc = Acc Fcc^a + Bcc Fcc^b ! Rcc = Acc Fcc^a + Bcc Fcc^b
! Roo = Aoo Foo^a + Boo Foo^b ! Roo = Aoo Foo^a + Boo Foo^b
! Rvv = Avv Fvv^a + Bvv Fvv^b ! Rvv = Avv Fvv^a + Bvv Fvv^b
! Fcv = (F^a + F^b)/2 ! Fcv = (F^a + F^b)/2
! !
! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO) ! F^a: Fock matrix alpha (MO), F^b: Fock matrix beta (MO)
! A,B: Coupling parameters ! A,B: Coupling parameters
! !
@ -26,10 +26,10 @@
! cc oo vv ! cc oo vv
! A -0.5 0.5 1.5 ! A -0.5 0.5 1.5
! B 1.5 0.5 -0.5 ! B 1.5 0.5 -0.5
! !
END_DOC END_DOC
integer :: i,j,n integer :: i,j,n
if (elec_alpha_num == elec_beta_num) then if (all_shells_closed) then
Fock_matrix_mo = Fock_matrix_mo_alpha Fock_matrix_mo = Fock_matrix_mo_alpha
else else
! Core ! Core
@ -102,7 +102,7 @@
! !
! END_DOC ! END_DOC
!integer :: i,j,n !integer :: i,j,n
!if (elec_alpha_num == elec_beta_num) then !if (all_shells_closed) then
! Fock_matrix_mo = Fock_matrix_mo_alpha ! Fock_matrix_mo = Fock_matrix_mo_alpha
!else !else
@ -196,7 +196,7 @@
do j = 1, n_core_orb do j = 1, n_core_orb
jorb = list_core(j) jorb = list_core(j)
Fock_matrix_mo(iorb,jorb) = 0.d0 Fock_matrix_mo(iorb,jorb) = 0.d0
Fock_matrix_mo(jorb,iorb) = 0.d0 Fock_matrix_mo(jorb,iorb) = 0.d0
enddo enddo
enddo enddo
endif endif
@ -233,9 +233,7 @@ BEGIN_PROVIDER [ double precision, Fock_matrix_ao, (ao_num, ao_num) ]
call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), & call mo_to_ao(Fock_matrix_mo,size(Fock_matrix_mo,1), &
Fock_matrix_ao,size(Fock_matrix_ao,1)) Fock_matrix_ao,size(Fock_matrix_ao,1))
else else
if ( (elec_alpha_num == elec_beta_num).and. & if (all_shells_closed.and. (level_shift == 0.)) then
(level_shift == 0.) ) &
then
integer :: i,j integer :: i,j
do j=1,ao_num do j=1,ao_num
do i=1,ao_num do i=1,ao_num

10
src/scf_utils/scf_density_matrix_ao.irp.f
View File

@ -1,3 +1,11 @@
BEGIN_PROVIDER [ logical, all_shells_closed ]
implicit none
BEGIN_DOC
!
END_DOC
all_shells_closed = (elec_alpha_num == elec_beta_num)
END_PROVIDER
BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ] BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -30,7 +38,7 @@ BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao, (ao_num,ao_num) ]
! Sum of $\alpha$ and $\beta$ density matrices ! Sum of $\alpha$ and $\beta$ density matrices
END_DOC END_DOC
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1)) ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_alpha,1))
if (elec_alpha_num== elec_beta_num) then if (all_shells_closed) then
SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha SCF_density_matrix_ao = SCF_density_matrix_ao_alpha + SCF_density_matrix_ao_alpha
else else
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1)) ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))

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

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