mirror of
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
This commit is contained in:
eginer
commit
8e6894b7bd
32
.readthedocs.yaml
Normal file
32
.readthedocs.yaml
Normal file
@ -0,0 +1,32 @@
|
||||
# .readthedocs.yaml
|
||||
# Read the Docs configuration file
|
||||
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
|
||||
|
||||
# Required
|
||||
version: 2
|
||||
|
||||
# Set the OS, Python version and other tools you might need
|
||||
build:
|
||||
os: ubuntu-22.04
|
||||
tools:
|
||||
python: "3.12"
|
||||
# You can also specify other tool versions:
|
||||
# nodejs: "19"
|
||||
# rust: "1.64"
|
||||
# golang: "1.19"
|
||||
|
||||
# Build documentation in the "docs/" directory with Sphinx
|
||||
sphinx:
|
||||
configuration: docs/source/conf.py
|
||||
|
||||
# Optionally build your docs in additional formats such as PDF and ePub
|
||||
# formats:
|
||||
# - pdf
|
||||
# - epub
|
||||
|
||||
# Optional but recommended, declare the Python requirements required
|
||||
# to build your documentation
|
||||
# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
|
||||
python:
|
||||
install:
|
||||
- requirements: docs/requirements.txt
|
||||
@ -2,6 +2,9 @@
|
||||
executables for Quantum Package. Please use ifort as long as you can, and
|
||||
consider switching to gfortran in the long term.
|
||||
|
||||
---
|
||||
|
||||
|
||||
# Quantum Package 2.2
|
||||
|
||||
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
||||
|
||||
2
docs/ref
2
docs/ref
@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
|
||||
or use `IRPF90`_ and define
|
||||
_IRPF90: http://irpf90.ups-tlse.fr
|
||||
somewhere
|
||||
* References of published results with QP should be added into docs/source/research.bib in bibtex
|
||||
* References of published results with QP should be added into docs/source/references.bib in bibtex
|
||||
format
|
||||
|
||||
@ -1,2 +1,2 @@
|
||||
sphinxcontrib-bibtex==0.4.0
|
||||
sphinx-rtd-theme==0.4.2
|
||||
sphinxcontrib-bibtex
|
||||
sphinx-rtd-theme
|
||||
|
||||
@ -18,27 +18,27 @@ Emmanuel Giner
|
||||
| emmanuel.giner@lct.jussieu.fr
|
||||
|
||||
|
||||
Thomas Applencourt
|
||||
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
|
||||
| Argonne, USA
|
||||
| tapplencourt@anl.gov
|
||||
|
||||
|
||||
|
||||
The following people have contributed to this project (by alphabetical order):
|
||||
|
||||
* Abdallah Ammar
|
||||
* Thomas Applencourt
|
||||
* Roland Assaraf
|
||||
* Pierrette Barbaresco
|
||||
* Anouar Benali
|
||||
* Chandler Bennet
|
||||
* Michel Caffarel
|
||||
* Vijay Gopal Chilkuri
|
||||
* Yann Damour
|
||||
* Grégoire David
|
||||
* Amanda Dumi
|
||||
* Anthony Ferté
|
||||
* Madeline Galbraith
|
||||
* Yann Garniron
|
||||
* Kevin Gasperich
|
||||
* Fabris Kossoski
|
||||
* Pierre-François Loos
|
||||
* Jean-Paul Malrieu
|
||||
* Antoine Marie
|
||||
* Barry Moore
|
||||
* Julien Paquier
|
||||
* Barthélémy Pradines
|
||||
@ -49,6 +49,7 @@ The following people have contributed to this project (by alphabetical order):
|
||||
* Mikaël Véril
|
||||
|
||||
|
||||
If you have contributed and don't appear in this list, please modify this file
|
||||
If you have contributed and don't appear in this list, please modify the file
|
||||
`$QP_ROOT/docs/source/appendix/contributors.rst`
|
||||
and submit a pull request.
|
||||
|
||||
|
||||
8
docs/source/appendix/references.rst
Normal file
8
docs/source/appendix/references.rst
Normal file
@ -0,0 +1,8 @@
|
||||
References
|
||||
==========
|
||||
|
||||
.. bibliography:: /references.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
||||
@ -1,8 +0,0 @@
|
||||
Some research made with the |qp|
|
||||
================================
|
||||
|
||||
.. bibliography:: /research.bib
|
||||
:style: unsrt
|
||||
:all:
|
||||
|
||||
|
||||
@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
|
||||
rst += ["", "EZFIO parameters", "----------------", ""]
|
||||
config_file = configparser.ConfigParser()
|
||||
with open(EZFIO, 'r') as f:
|
||||
config_file.readfp(f)
|
||||
# config_file.readfp(f)
|
||||
config_file.read_file(f)
|
||||
for section in config_file.sections():
|
||||
doc = config_file.get(section, "doc")
|
||||
doc = " " + doc.replace("\n", "\n\n ")+"\n"
|
||||
|
||||
@ -70,7 +70,7 @@ master_doc = 'index'
|
||||
#
|
||||
# This is also used if you do content translation via gettext catalogs.
|
||||
# Usually you set "language" from the command line for these cases.
|
||||
language = None
|
||||
language = "en"
|
||||
|
||||
# List of patterns, relative to source directory, that match files and
|
||||
# directories to ignore when looking for source files.
|
||||
@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
|
||||
|
||||
# -- Extension configuration -------------------------------------------------
|
||||
|
||||
bibtex_bibfiles = [ "references.bib" ]
|
||||
|
||||
|
||||
@ -19,7 +19,7 @@ especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_qu
|
||||
From the **user** point of view, the |qp| proposes a stand-alone path
|
||||
to use optimized selected configuration interaction |sCI| based on the
|
||||
|CIPSI| algorithm that can efficiently reach near-full configuration interaction
|
||||
|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`).
|
||||
|FCI| quality for relatively large systems.
|
||||
To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
|
||||
|
||||
|
||||
|
||||
@ -1,182 +0,0 @@
|
||||
@article{Bytautas_2009,
|
||||
doi = {10.1016/j.chemphys.2008.11.021},
|
||||
url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
|
||||
year = 2009,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {356},
|
||||
number = {1-3},
|
||||
pages = {64--75},
|
||||
author = {Laimutis Bytautas and Klaus Ruedenberg},
|
||||
title = {A priori identification of configurational deadwood},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Anderson_2018,
|
||||
doi = {10.1016/j.comptc.2018.08.017},
|
||||
url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
|
||||
year = 2018,
|
||||
month = {oct},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {1142},
|
||||
pages = {66--77},
|
||||
author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
|
||||
title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
|
||||
journal = {Computational and Theoretical Chemistry}
|
||||
}
|
||||
|
||||
@article{Bender_1969,
|
||||
doi = {10.1103/physrev.183.23},
|
||||
url = {http://dx.doi.org/10.1103/PhysRev.183.23},
|
||||
year = 1969,
|
||||
month = {jul},
|
||||
publisher = {American Physical Society ({APS})},
|
||||
volume = {183},
|
||||
number = {1},
|
||||
pages = {23--30},
|
||||
author = {Charles F. Bender and Ernest R. Davidson},
|
||||
title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
|
||||
journal = {Phys. Rev.}
|
||||
}
|
||||
|
||||
@article{Whitten_1969,
|
||||
doi = {10.1063/1.1671985},
|
||||
url = {https://doi.org/10.1063%2F1.1671985},
|
||||
year = 1969,
|
||||
month = {dec},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {51},
|
||||
number = {12},
|
||||
pages = {5584--5596},
|
||||
author = {J. L. Whitten and Melvyn Hackmeyer},
|
||||
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Huron_1973,
|
||||
doi = {10.1063/1.1679199},
|
||||
url = {https://doi.org/10.1063%2F1.1679199},
|
||||
year = 1973,
|
||||
month = {jun},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {58},
|
||||
number = {12},
|
||||
pages = {5745--5759},
|
||||
author = {B. Huron and J. P. Malrieu and P. Rancurel},
|
||||
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Knowles_1984,
|
||||
author="Peter J. Knowles and Nicholas C Handy",
|
||||
year=1984,
|
||||
journal={Chem. Phys. Letters},
|
||||
volume=111,
|
||||
pages="315--321",
|
||||
title="A New Determinant-based Full Configuration Interaction Method"
|
||||
}
|
||||
|
||||
|
||||
@article{Scemama_2013,
|
||||
author = {{Scemama}, A. and {Giner}, E.},
|
||||
title = "{An efficient implementation of Slater-Condon rules}",
|
||||
journal = {ArXiv [physics.comp-ph]},
|
||||
pages = {1311.6244},
|
||||
year = 2013,
|
||||
month = nov,
|
||||
url = {https://arxiv.org/abs/1311.6244}
|
||||
}
|
||||
|
||||
@article{Sharma_2017,
|
||||
doi = {10.1021/acs.jctc.6b01028},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
|
||||
year = 2017,
|
||||
month = {mar},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {13},
|
||||
number = {4},
|
||||
pages = {1595--1604},
|
||||
author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
|
||||
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
|
||||
@article{Holmes_2016,
|
||||
doi = {10.1021/acs.jctc.6b00407},
|
||||
url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
|
||||
year = 2016,
|
||||
month = {aug},
|
||||
publisher = {American Chemical Society ({ACS})},
|
||||
volume = {12},
|
||||
number = {8},
|
||||
pages = {3674--3680},
|
||||
author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
|
||||
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
|
||||
journal = {Journal of Chemical Theory and Computation}
|
||||
}
|
||||
@article{Evangelisti_1983,
|
||||
doi = {10.1016/0301-0104(83)85011-3},
|
||||
url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
|
||||
year = 1983,
|
||||
month = {feb},
|
||||
publisher = {Elsevier {BV}},
|
||||
volume = {75},
|
||||
number = {1},
|
||||
pages = {91--102},
|
||||
author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
|
||||
title = {Convergence of an improved {CIPSI} algorithm},
|
||||
journal = {Chemical Physics}
|
||||
}
|
||||
@article{Booth_2009,
|
||||
doi = {10.1063/1.3193710},
|
||||
url = {https://doi.org/10.1063%2F1.3193710},
|
||||
year = 2009,
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {131},
|
||||
number = {5},
|
||||
pages = {054106},
|
||||
author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
|
||||
title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Booth_2010,
|
||||
doi = {10.1063/1.3407895},
|
||||
url = {https://doi.org/10.1063%2F1.3407895},
|
||||
year = 2010,
|
||||
month = {may},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {17},
|
||||
pages = {174104},
|
||||
author = {George H. Booth and Ali Alavi},
|
||||
title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
@article{Cleland_2010,
|
||||
doi = {10.1063/1.3302277},
|
||||
url = {https://doi.org/10.1063%2F1.3302277},
|
||||
year = 2010,
|
||||
month = {jan},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {132},
|
||||
number = {4},
|
||||
pages = {041103},
|
||||
author = {Deidre Cleland and George H. Booth and Ali Alavi},
|
||||
title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@article{Garniron_2017b,
|
||||
doi = {10.1063/1.4992127},
|
||||
url = {https://doi.org/10.1063%2F1.4992127},
|
||||
year = 2017,
|
||||
month = {jul},
|
||||
publisher = {{AIP} Publishing},
|
||||
volume = {147},
|
||||
number = {3},
|
||||
pages = {034101},
|
||||
author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
|
||||
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
|
||||
journal = {The Journal of Chemical Physics}
|
||||
}
|
||||
|
||||
@ -99,6 +99,71 @@ EZFIO parameters
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_grid_becke
|
||||
|
||||
if True, the number of angular and radial grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_grid
|
||||
|
||||
Number of radial grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_grid
|
||||
|
||||
Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: n_points_extra_final_grid
|
||||
|
||||
Total number of extra_grid points
|
||||
|
||||
|
||||
.. option:: extra_grid_type_sgn
|
||||
|
||||
Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
|
||||
Default: 0
|
||||
|
||||
.. option:: thresh_extra_grid
|
||||
|
||||
threshold on the weight of a given extra_grid point
|
||||
|
||||
Default: 1.e-20
|
||||
|
||||
.. option:: my_extra_grid_becke
|
||||
|
||||
if True, the number of angular and radial extra_grid points are read from EZFIO
|
||||
|
||||
Default: False
|
||||
|
||||
.. option:: my_n_pt_r_extra_grid
|
||||
|
||||
Number of radial extra_grid points given from input
|
||||
|
||||
Default: 300
|
||||
|
||||
.. option:: my_n_pt_a_extra_grid
|
||||
|
||||
Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
|
||||
|
||||
Default: 1202
|
||||
|
||||
.. option:: rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
.. option:: extra_rad_grid_type
|
||||
|
||||
method used to sample the radial space. Possible choices are [KNOWLES | GILL]
|
||||
|
||||
Default: KNOWLES
|
||||
|
||||
|
||||
Providers
|
||||
---------
|
||||
@ -122,6 +187,8 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
@ -156,6 +223,66 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: angular_quadrature_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_extra_integral
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: dr_radial_integral
|
||||
|
||||
|
||||
@ -223,6 +350,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -241,11 +373,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_per_atom
|
||||
|
||||
|
||||
@ -272,12 +453,28 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
|
||||
.. c:var:: final_grid_points_transp
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_transp (n_points_final_grid,3)
|
||||
|
||||
|
||||
Transposed final_grid_points
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`n_points_final_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r
|
||||
@ -304,6 +501,8 @@ Providers
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
* :c:data:`weight_at_r`
|
||||
|
||||
Needed by:
|
||||
@ -317,6 +516,43 @@ Providers
|
||||
* :c:data:`n_pts_per_atom`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector
|
||||
|
||||
|
||||
@ -355,6 +591,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -373,11 +614,60 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: final_weight_at_r_vector_per_atom
|
||||
|
||||
|
||||
@ -404,12 +694,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_atomic_number
|
||||
@ -438,9 +722,77 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_per_atom (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
x,y,z coordinates of grid points_extra used for integration in 3d space
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`alpha_knowles`
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`extra_rad_grid_type`
|
||||
* :c:data:`grid_atomic_number`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`m_knowles`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: grid_points_extra_radial
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: grid_points_extra_radial (n_points_extra_radial_grid)
|
||||
double precision :: dr_radial_extra_integral
|
||||
|
||||
|
||||
points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
.. c:var:: grid_points_per_atom
|
||||
|
||||
|
||||
@ -466,6 +818,8 @@ Providers
|
||||
* :c:data:`n_points_radial_grid`
|
||||
* :c:data:`nucl_coord`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`r_gill`
|
||||
* :c:data:`rad_grid_type`
|
||||
|
||||
Needed by:
|
||||
|
||||
@ -544,6 +898,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -562,11 +921,101 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_extra_reverse
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: final_grid_points_extra (3,n_points_extra_final_grid)
|
||||
double precision, allocatable :: final_weight_at_r_vector_extra (n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra (3,n_points_extra_final_grid)
|
||||
integer, allocatable :: index_final_points_extra_reverse (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
|
||||
final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
|
||||
index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
|
||||
index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom
|
||||
|
||||
|
||||
@ -593,12 +1042,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_per_atom_reverse
|
||||
@ -627,12 +1070,6 @@ Providers
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
|
||||
|
||||
.. c:var:: index_final_points_reverse
|
||||
@ -673,6 +1110,11 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -691,8 +1133,16 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
|
||||
|
||||
@ -714,9 +1164,148 @@ Providers
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_final_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_final_grid
|
||||
|
||||
|
||||
Number of points_extra which are non zero
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`thresh_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_extra`
|
||||
* :c:data:`aos_in_r_array_extra_transp`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_grid_per_atom
|
||||
|
||||
|
||||
Number of grid points_extra per atom
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_integration_angular
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_extra_radial_grid
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
integer :: n_points_extra_radial_grid
|
||||
integer :: n_points_extra_integration_angular
|
||||
|
||||
|
||||
n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
|
||||
n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
|
||||
These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`extra_grid_type_sgn`
|
||||
* :c:data:`my_extra_grid_becke`
|
||||
* :c:data:`my_n_pt_a_extra_grid`
|
||||
* :c:data:`my_n_pt_r_extra_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`angular_quadrature_points_extra`
|
||||
* :c:data:`final_grid_points_extra`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_extra_radial`
|
||||
* :c:data:`n_points_extra_final_grid`
|
||||
* :c:data:`n_points_extra_grid_per_atom`
|
||||
* :c:data:`weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: n_points_final_grid
|
||||
|
||||
|
||||
@ -744,9 +1333,17 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`act_mos_in_r_array`
|
||||
* :c:data:`alpha_dens_kin_in_r`
|
||||
* :c:data:`ao_abs_int_grid`
|
||||
* :c:data:`ao_overlap_abs_grid`
|
||||
* :c:data:`ao_prod_abs_r`
|
||||
* :c:data:`ao_prod_center`
|
||||
* :c:data:`ao_prod_dist_grid`
|
||||
* :c:data:`aos_grad_in_r_array`
|
||||
* :c:data:`aos_grad_in_r_array_transp`
|
||||
* :c:data:`aos_grad_in_r_array_transp_3`
|
||||
* :c:data:`aos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`aos_in_r_array`
|
||||
* :c:data:`aos_in_r_array_transp`
|
||||
* :c:data:`aos_lapl_in_r_array`
|
||||
@ -759,6 +1356,14 @@ Providers
|
||||
* :c:data:`aos_vxc_alpha_lda_w`
|
||||
* :c:data:`aos_vxc_alpha_pbe_w`
|
||||
* :c:data:`aos_vxc_alpha_sr_pbe_w`
|
||||
* :c:data:`basis_mos_in_r_array`
|
||||
* :c:data:`core_density`
|
||||
* :c:data:`core_inact_act_mos_grad_in_r_array`
|
||||
* :c:data:`core_inact_act_mos_in_r_array`
|
||||
* :c:data:`core_inact_act_v_kl_contracted`
|
||||
* :c:data:`core_mos_in_r_array`
|
||||
* :c:data:`effective_alpha_dm`
|
||||
* :c:data:`effective_spin_dm`
|
||||
* :c:data:`elec_beta_num_grid_becke`
|
||||
* :c:data:`energy_c_lda`
|
||||
* :c:data:`energy_c_sr_lda`
|
||||
@ -766,14 +1371,39 @@ Providers
|
||||
* :c:data:`energy_x_pbe`
|
||||
* :c:data:`energy_x_sr_lda`
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
* :c:data:`f_psi_cas_ab`
|
||||
* :c:data:`f_psi_cas_ab_old`
|
||||
* :c:data:`f_psi_hf_ab`
|
||||
* :c:data:`final_grid_points`
|
||||
* :c:data:`final_grid_points_transp`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd`
|
||||
* :c:data:`full_occ_2_rdm_cntrctd_trans`
|
||||
* :c:data:`full_occ_v_kl_cntrctd`
|
||||
* :c:data:`grad_total_cas_on_top_density`
|
||||
* :c:data:`inact_density`
|
||||
* :c:data:`inact_mos_in_r_array`
|
||||
* :c:data:`kinetic_density_generalized`
|
||||
* :c:data:`mo_grad_ints`
|
||||
* :c:data:`mos_grad_in_r_array`
|
||||
* :c:data:`mos_grad_in_r_array_tranp`
|
||||
* :c:data:`mos_grad_in_r_array_transp_3`
|
||||
* :c:data:`mos_grad_in_r_array_transp_bis`
|
||||
* :c:data:`mos_in_r_array`
|
||||
* :c:data:`mos_in_r_array_omp`
|
||||
* :c:data:`mos_in_r_array_transp`
|
||||
* :c:data:`mos_lapl_in_r_array`
|
||||
* :c:data:`mos_lapl_in_r_array_tranp`
|
||||
* :c:data:`mu_average_prov`
|
||||
* :c:data:`mu_grad_rho`
|
||||
* :c:data:`mu_of_r_dft`
|
||||
* :c:data:`mu_of_r_dft_average`
|
||||
* :c:data:`mu_of_r_hf`
|
||||
* :c:data:`mu_of_r_prov`
|
||||
* :c:data:`mu_of_r_psi_cas`
|
||||
* :c:data:`mu_rsc_of_r`
|
||||
* :c:data:`one_e_act_density_alpha`
|
||||
* :c:data:`one_e_act_density_beta`
|
||||
* :c:data:`one_e_cas_total_density`
|
||||
* :c:data:`one_e_dm_and_grad_alpha_in_r`
|
||||
* :c:data:`pot_grad_x_alpha_ao_pbe`
|
||||
* :c:data:`pot_grad_x_alpha_ao_sr_pbe`
|
||||
@ -789,6 +1419,8 @@ Providers
|
||||
* :c:data:`potential_x_alpha_ao_sr_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_lda`
|
||||
* :c:data:`potential_xc_alpha_ao_sr_lda`
|
||||
* :c:data:`total_cas_on_top_density`
|
||||
* :c:data:`virt_mos_in_r_array`
|
||||
|
||||
|
||||
.. c:var:: n_points_grid_per_atom
|
||||
@ -928,7 +1560,6 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
@ -960,10 +1591,31 @@ Providers
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`aos_in_r_array_per_atom`
|
||||
* :c:data:`final_grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: r_gill
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/grid_becke.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision :: r_gill
|
||||
|
||||
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r`
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r
|
||||
|
||||
|
||||
@ -1001,6 +1653,43 @@ Providers
|
||||
* :c:data:`final_weight_at_r`
|
||||
|
||||
|
||||
.. c:var:: weight_at_r_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: weight_at_r_extra (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
|
||||
|
||||
|
||||
Weight function at grid points_extra : w_n(r) according to the equation (22)
|
||||
of Becke original paper (JCP, 88, 1988)
|
||||
|
||||
The "n" discrete variable represents the nucleis which in this array is
|
||||
represented by the last dimension and the points_extra are labelled by the
|
||||
other dimensions.
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
* :c:data:`nucl_coord_transp`
|
||||
* :c:data:`nucl_dist_inv`
|
||||
* :c:data:`nucl_num`
|
||||
* :c:data:`slater_bragg_type_inter_distance_ua`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points
|
||||
|
||||
|
||||
@ -1032,6 +1721,37 @@ Providers
|
||||
* :c:data:`grid_points_per_atom`
|
||||
|
||||
|
||||
.. c:var:: weights_angular_points_extra
|
||||
|
||||
|
||||
File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision, allocatable :: angular_quadrature_points_extra (n_points_extra_integration_angular,3)
|
||||
double precision, allocatable :: weights_angular_points_extra (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
weights and grid points_extra for the integration on the angular variables on
|
||||
the unit sphere centered on (0,0,0)
|
||||
According to the LEBEDEV scheme
|
||||
|
||||
Needs:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`n_points_extra_radial_grid`
|
||||
|
||||
Needed by:
|
||||
|
||||
.. hlist::
|
||||
:columns: 3
|
||||
|
||||
* :c:data:`final_weight_at_r_extra`
|
||||
* :c:data:`grid_points_extra_per_atom`
|
||||
|
||||
|
||||
|
||||
Subroutines / functions
|
||||
-----------------------
|
||||
@ -1043,7 +1763,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function cell_function_becke(r,atom_number)
|
||||
double precision function cell_function_becke(r, atom_number)
|
||||
|
||||
|
||||
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4))
|
||||
@ -1067,7 +1787,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function derivative_knowles_function(alpha,m,x)
|
||||
double precision function derivative_knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
|
||||
@ -1118,7 +1838,7 @@ Subroutines / functions
|
||||
|
||||
.. code:: fortran
|
||||
|
||||
double precision function knowles_function(alpha,m,x)
|
||||
double precision function knowles_function(alpha, m, x)
|
||||
|
||||
|
||||
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points :
|
||||
|
||||
@ -21,7 +21,7 @@ The :c:func:`run_cipsi` subroutine iteratively:
|
||||
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
|
||||
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||
* Diagonalizes |H| in the enlarged internal space
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
|
||||
or deterministically, depending on :option:`perturbation do_pt2`
|
||||
* Extrapolates the variational energy by fitting
|
||||
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
|
||||
|
||||
847
docs/source/references.bib
Normal file
847
docs/source/references.bib
Normal file
@ -0,0 +1,847 @@
|
||||
|
||||
@article{Ammar_2023,
|
||||
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
|
||||
journal = {J. Chem. Phys.},
|
||||
volume = {159},
|
||||
number = {11},
|
||||
year = {2023},
|
||||
month = sep,
|
||||
issn = {0021-9606},
|
||||
publisher = {AIP Publishing},
|
||||
doi = {10.1063/5.0163831}
|
||||
}
|
||||
|
||||
@article{Ammar_2023.2,
|
||||
author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
|
||||
title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
|
||||
journal = {J. Chem. Theory Comput.},
|
||||
volume = {19},
|
||||
number = {15},
|
||||
pages = {4883--4896},
|
||||
year = {2023},
|
||||
month = aug,
|
||||
issn = {1549-9618},
|
||||
publisher = {American Chemical Society},
|
||||
doi = {10.1021/acs.jctc.3c00257}
|
||||
}
|
||||
|
||||
@article{Damour_2023,
|
||||
author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
|
||||
title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
|
||||
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title = {{Development and parallel implementation of
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|
||||
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},
|
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volume = {58},
|
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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
2
external/irpf90
vendored
@ -1 +1 @@
|
||||
Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6
|
||||
Subproject commit ba1a2837aa61cb8f9892860cec544d7c6659badd
|
||||
@ -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)
|
||||
|
||||
if (do_ormas) then
|
||||
logical, external :: det_allowed_ormas
|
||||
if (.not.det_allowed_ormas(det)) cycle
|
||||
endif
|
||||
|
||||
if(do_only_cas) then
|
||||
if( number_of_particles(det) > 0 ) cycle
|
||||
if( number_of_holes(det) > 0 ) cycle
|
||||
|
||||
@ -167,9 +167,9 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
integer :: jpoint
|
||||
integer :: i_nucl, p, mpA, npA, opA
|
||||
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 :: 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
|
||||
|
||||
|
||||
@ -191,15 +191,19 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
if(r12 .lt. 1d-10) then
|
||||
r12 = dx * dx + dy * dy + dz * dz
|
||||
|
||||
if(r12 .lt. 1d-20) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
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
|
||||
grady(jpoint) = tmp * dy
|
||||
@ -220,23 +224,29 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
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)
|
||||
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)
|
||||
r12 = dx * dx + dy * dy + dz * dz
|
||||
|
||||
if(r12 .lt. 1d-10) then
|
||||
if(r12 .lt. 1d-20) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
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
|
||||
grady(jpoint) = grady(jpoint) + tmp * dy
|
||||
@ -263,7 +273,8 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
dx = r1(1) - r2(1)
|
||||
dy = r1(2) - r2(2)
|
||||
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
|
||||
grady(jpoint) = 0.d0
|
||||
@ -271,6 +282,8 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
cycle
|
||||
endif
|
||||
|
||||
r12 = dsqrt(r12)
|
||||
|
||||
tmp = 1.d0 + a_boys * r12
|
||||
tmp = 0.5d0 / (r12 * tmp * tmp)
|
||||
|
||||
@ -281,6 +294,24 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
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
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
@ -290,15 +321,33 @@ subroutine grad1_j12_r1_seq(r1, n_grid2, gradx, grady, gradz)
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
|
||||
do i_nucl = 1, nucl_num
|
||||
|
||||
rn(1) = nucl_coord(i_nucl,1)
|
||||
rn(2) = nucl_coord(i_nucl,2)
|
||||
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), r2, rn, f2A, gard2_f2A)
|
||||
call jBH_elem_fct_grad(jBH_ee(i_nucl), r1, r2, g12, gard1_g12)
|
||||
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, grad2_f2A)
|
||||
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
|
||||
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
|
||||
endif
|
||||
|
||||
tmp1 = 0.d0
|
||||
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)
|
||||
!TODO : Powers to optimize here
|
||||
|
||||
tmp2 = 0.d0
|
||||
if(opA .gt. 0) then
|
||||
tmp2 = tmp2 + dble(opA) * g12**dble(opA-1) * (f1A**dble(mpA) * f2A**dble(npA) + f1A**dble(npA) * f2A**dble(mpA))
|
||||
endif
|
||||
! tmp1 = 0.d0
|
||||
! if(mpA .gt. 0) then
|
||||
! tmp1 = tmp1 + dble(mpA) * f1A**(mpA-1) * f2A**npA
|
||||
! 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))
|
||||
grady(jpoint) = grady(jpoint) + tmp * (tmp1 * gard1_f1A(2) + tmp2 * gard1_g12(2))
|
||||
gradz(jpoint) = gradz(jpoint) + tmp * (tmp1 * gard1_f1A(3) + tmp2 * gard1_g12(3))
|
||||
tmp1 = double_p(mpA) * f1A_power(mpA-1) * f2A_power(npA) + double_p(npA) * f1A_power(npA-1) * f2A_power(mpA)
|
||||
tmp1 = tmp1 * g12_power(opA)
|
||||
|
||||
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 ! i_nucl
|
||||
enddo ! jpoint
|
||||
@ -361,7 +418,7 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
||||
|
||||
integer :: jpoint
|
||||
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
|
||||
@ -374,15 +431,19 @@ subroutine grad1_jmu_r1_seq(mu, r1, n_grid2, gradx, grady, gradz)
|
||||
dy = r1(2) - r2(2)
|
||||
dz = r1(3) - r2(3)
|
||||
|
||||
r12 = dsqrt(dx * dx + dy * dy + dz * dz)
|
||||
if(r12 .lt. 1d-10) then
|
||||
r12 = dx * dx + dy * dy + dz * dz
|
||||
|
||||
if(r12 .lt. 1d-20) then
|
||||
gradx(jpoint) = 0.d0
|
||||
grady(jpoint) = 0.d0
|
||||
gradz(jpoint) = 0.d0
|
||||
cycle
|
||||
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
|
||||
grady(jpoint) = tmp * dy
|
||||
@ -406,7 +467,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
||||
integer :: jpoint
|
||||
double precision :: r2(3)
|
||||
double precision :: dx, dy, dz
|
||||
double precision :: mu_tmp, r12
|
||||
double precision :: mu_tmp, r12, mu_erf_inv
|
||||
|
||||
PROVIDE final_grid_points_extra
|
||||
|
||||
@ -414,6 +475,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
PROVIDE mu_erf
|
||||
|
||||
mu_erf_inv = 1.d0 / mu_erf
|
||||
do jpoint = 1, n_points_extra_final_grid ! r2
|
||||
|
||||
r2(1) = final_grid_points_extra(1,jpoint)
|
||||
@ -427,7 +489,7 @@ subroutine j12_r1_seq(r1, n_grid2, res)
|
||||
|
||||
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
|
||||
|
||||
elseif(j2e_type .eq. "Boys") then
|
||||
@ -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
|
||||
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
|
||||
|
||||
dist = dsqrt( (r1(1) - r2(1)) * (r1(1) - r2(1)) &
|
||||
@ -836,14 +898,14 @@ subroutine jBH_elem_fct_grad(alpha, r1, r2, fct, gard1_fct)
|
||||
fct = alpha * dist * tmp1
|
||||
|
||||
if(dist .lt. 1d-10) then
|
||||
gard1_fct(1) = 0.d0
|
||||
gard1_fct(2) = 0.d0
|
||||
gard1_fct(3) = 0.d0
|
||||
grad1_fct(1) = 0.d0
|
||||
grad1_fct(2) = 0.d0
|
||||
grad1_fct(3) = 0.d0
|
||||
else
|
||||
tmp2 = alpha * tmp1 * tmp1 / dist
|
||||
gard1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
gard1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
gard1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
grad1_fct(1) = tmp2 * (r1(1) - r2(1))
|
||||
grad1_fct(2) = tmp2 * (r1(2) - r2(2))
|
||||
grad1_fct(3) = tmp2 * (r1(3) - r2(3))
|
||||
endif
|
||||
|
||||
return
|
||||
|
||||
@ -129,15 +129,23 @@ let set str s =
|
||||
|
||||
|
||||
(** Creates the temporary file for interactive editing *)
|
||||
let create_temp_file ezfio_filename fields =
|
||||
let temp_filename = Filename.temp_file "qp_edit_" ".rst" in
|
||||
let create_temp_file ?filename ezfio_filename fields =
|
||||
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
|
||||
let oc = open_out temp_filename in
|
||||
(file_header ezfio_filename) :: (List.map get fields)
|
||||
|> String.concat "\n"
|
||||
|> Printf.fprintf oc "%s";
|
||||
close_out oc;
|
||||
at_exit (fun () -> Sys.remove temp_filename);
|
||||
temp_filename
|
||||
end
|
||||
|
||||
@ -145,13 +153,13 @@ let create_temp_file ezfio_filename fields =
|
||||
|
||||
|
||||
|
||||
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 *)
|
||||
let check_only =
|
||||
match ndet, state with
|
||||
| None, None -> check_only
|
||||
| _ -> true
|
||||
let open_editor =
|
||||
match ndet, state, read, write with
|
||||
| None, None, None, None -> not check_only
|
||||
| _ -> false
|
||||
in
|
||||
|
||||
(* Open EZFIO *)
|
||||
@ -230,22 +238,26 @@ let run check_only ?ndet ?state ezfio_filename =
|
||||
|
||||
(* Create the temp file *)
|
||||
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
|
||||
|
||||
|
||||
if open_editor then
|
||||
begin
|
||||
(* Open the temp file with external editor *)
|
||||
let editor =
|
||||
try Sys.getenv "EDITOR"
|
||||
with Not_found -> "vi"
|
||||
in
|
||||
|
||||
match check_only with
|
||||
| true -> ()
|
||||
| false ->
|
||||
Printf.sprintf "%s %s" editor temp_filename
|
||||
|> Sys.command |> ignore
|
||||
;
|
||||
end;
|
||||
|
||||
if write = None then
|
||||
(* Re-read the temp file *)
|
||||
let temp_string =
|
||||
let ic = open_in temp_filename in
|
||||
@ -312,6 +324,16 @@ let () =
|
||||
doc="Checks the input data";
|
||||
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;
|
||||
doc="Truncates the wavefunction to the target number of determinants";
|
||||
arg=With_arg "<int>"; }};
|
||||
@ -328,6 +350,12 @@ let () =
|
||||
end;
|
||||
|
||||
(* Handle options *)
|
||||
let write =
|
||||
Command_line.get "write"
|
||||
in
|
||||
let read =
|
||||
Command_line.get "read"
|
||||
in
|
||||
let ndet =
|
||||
match Command_line.get "ndet" with
|
||||
| None -> None
|
||||
@ -353,7 +381,7 @@ let () =
|
||||
(* Run the program *)
|
||||
try
|
||||
if (not c) then create_backup ezfio_filename;
|
||||
run c ?ndet ?state ezfio_filename
|
||||
run c ?ndet ?state ?read ?write ezfio_filename
|
||||
with
|
||||
| Failure exc
|
||||
| Invalid_argument exc ->
|
||||
|
||||
@ -66,7 +66,8 @@ END_PROVIDER
|
||||
|
||||
else
|
||||
|
||||
PROVIDE nucl_coord
|
||||
PROVIDE nucl_coord ao_two_e_integral_schwartz
|
||||
call set_multiple_levels_omp(.False.)
|
||||
|
||||
if (do_direct_integrals) then
|
||||
if (ao_two_e_integral(1,1,1,1) < huge(1.d0)) then
|
||||
|
||||
@ -3,3 +3,36 @@ type: integer
|
||||
doc: Number of active |MOs|
|
||||
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
206
src/bitmask/bitmasks_ormas.irp.f
Normal 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
|
||||
|
||||
@ -15,18 +15,18 @@ The :c:func:`run_cipsi` subroutine iteratively:
|
||||
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
|
||||
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||
* Diagonalizes |H| in the enlarged internal space
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
|
||||
* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
|
||||
or deterministically, depending on :option:`perturbation do_pt2`
|
||||
* Extrapolates the variational energy by fitting
|
||||
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
|
||||
|
||||
The difference between :c:func:`run_stochastic_cipsi` and :c:func:`run_cipsi` is that
|
||||
:c:func:`run_stochastic_cipsi` selects the determinants on the fly with the computation
|
||||
of the stochastic |PT2| :cite:`Garniron_2017.2`. Hence, it is a semi-stochastic selection. It
|
||||
of the stochastic |PT2| :cite:`Garniron_2017b`. Hence, it is a semi-stochastic selection. It
|
||||
|
||||
* Selects the most important determinants from the external space and adds them to the
|
||||
internal space, on the fly with the computation of the PT2 with the stochastic algorithm
|
||||
presented in :cite:`Garniron_2017.2`.
|
||||
presented in :cite:`Garniron_2017b`.
|
||||
* If :option:`determinants s2_eig` is |true|, it adds all the necessary
|
||||
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
|
||||
* Extrapolates the variational energy by fitting
|
||||
|
||||
@ -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)
|
||||
endif
|
||||
|
||||
if (do_ormas) then
|
||||
logical, external :: det_allowed_ormas
|
||||
if (.not.det_allowed_ormas(det)) cycle
|
||||
endif
|
||||
|
||||
if (do_only_cas) then
|
||||
integer, external :: number_of_holes, number_of_particles
|
||||
if (number_of_particles(det)>0) then
|
||||
|
||||
@ -117,6 +117,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes the PT2 energy using ZMQ
|
||||
END_DOC
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
|
||||
integer, intent(in) :: N_in
|
||||
|
||||
@ -3,6 +3,9 @@ subroutine ZMQ_selection(N_in, pt2_data)
|
||||
use selection_types
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Performs the determinant selection using ZeroMQ
|
||||
END_DOC
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
||||
integer, intent(in) :: N_in
|
||||
|
||||
@ -29,7 +29,7 @@
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,n
|
||||
if (elec_alpha_num == elec_beta_num) then
|
||||
if (all_shells_closed) then
|
||||
Fock_matrix_mo = Fock_matrix_mo_alpha
|
||||
else
|
||||
! Core
|
||||
@ -102,7 +102,7 @@
|
||||
!
|
||||
! END_DOC
|
||||
!integer :: i,j,n
|
||||
!if (elec_alpha_num == elec_beta_num) then
|
||||
!if (all_shells_closed) then
|
||||
! Fock_matrix_mo = Fock_matrix_mo_alpha
|
||||
!else
|
||||
|
||||
@ -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), &
|
||||
Fock_matrix_ao,size(Fock_matrix_ao,1))
|
||||
else
|
||||
if ( (elec_alpha_num == elec_beta_num).and. &
|
||||
(level_shift == 0.) ) &
|
||||
then
|
||||
if (all_shells_closed.and. (level_shift == 0.)) then
|
||||
integer :: i,j
|
||||
do j=1,ao_num
|
||||
do i=1,ao_num
|
||||
|
||||
@ -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) ]
|
||||
implicit none
|
||||
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
|
||||
END_DOC
|
||||
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
|
||||
else
|
||||
ASSERT (size(SCF_density_matrix_ao,1) == size(SCF_density_matrix_ao_beta ,1))
|
||||
|
||||
@ -1,4 +1,4 @@
|
||||
program import_determinants_ao
|
||||
program import_trexio_determinants
|
||||
call run
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user