LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-09-27 03:51:01 +02:00
Code Issues Releases Wiki Activity

merge with Toto

Browse Source
This commit is contained in:
Emmanuel Giner 2019-01-04 16:42:55 +01:00
commit 15c15a65f7
98 changed files with 1267 additions and 21020 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
TODO
View File

@ -1,4 +1,3 @@
* Mettre le fichier LIB
# Web/doc
@ -17,8 +16,8 @@
# Tests:
* Extrapolation
* DFT
* Extrapolation
* DFT
# User doc:

7
docs/Makefile
View File

@ -11,10 +11,13 @@ BUILDDIR = build
help:
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
.PHONY: help Makefile
.PHONY: help Makefile auto
auto:
cd source ; python2 auto_generate.py
# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
%: Makefile
cd source ; python2 auto_generate.py
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

7
docs/source/auto_generate.py
View File

@ -123,7 +123,12 @@ def generate_providers(abs_module):
state = 0
entity = { "decl": [], "doc": [] ,
"name": name , "module": module }
for line in f.readlines():
text=f.read()
text_old = None
while text_old != text:
text_old = text
text = text.replace("$"," :math:`",1).replace("$","` ",1)
for line in text.splitlines():
line = line.rstrip()
if line.startswith(".SH Declaration"):
state = 1

657
docs/source/modules/ao_basis.rst
View File

@ -1,657 +0,0 @@
.. _ao_basis:
.. program:: ao_basis
.. default-role:: option
========
ao_basis
========
This module describes the atomic orbitals basis set.
An |AO| :math:`\chi` centered on nucleus A is represented as:
.. math::
\chi_i({\bf r}) = (x-X_A)^a (y-Y_A)^b (z-Z_A)^c \sum_k c_{ki} e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2}
The |AO| coefficients are normalized as:
.. math::
{\tilde c}_{ki} = \frac{c_{ki}}{ \int \left( (x-X_A)^a (y-Y_A)^b (z-Z_A)^c e^{-\gamma_{ki} |{\bf r} - {\bf R}_A|^2} \right)^2 dr}
Warning: `ao_coef` contains the |AO| coefficients given in input. These do not
include the normalization constant of the |AO|. The `ao_coef_normalized` provider includes
this normalization factor.
The |AOs| are also sorted by increasing exponent to accelerate the calculation of
the two electron integrals.
EZFIO parameters
----------------
.. option:: ao_basis
Name of the |AO| basis set
.. option:: ao_num
Number of |AOs|
.. option:: ao_prim_num
Number of primitives per |AO|
.. option:: ao_prim_num_max
Maximum number of primitives
Default: =maxval(ao_basis.ao_prim_num)
.. option:: ao_nucl
Index of the nucleus on which the |AO| is centered
.. option:: ao_power
Powers of x, y and z for each |AO|
.. option:: ao_coef
Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
.. option:: ao_expo
Exponents for each primitive of each |AO|
.. option:: ao_md5
MD5 key, specific of the |AO| basis
.. option:: ao_cartesian
If |true|, use |AOs| in Cartesian coordinates (6d,10f,...)
Default: false
Providers
---------
.. c:var:: ao_coef_normalization_factor
.. code:: text
double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max)
double precision, allocatable :: ao_coef_normalization_factor (ao_num)
File: :file:`aos.irp.f`
Coefficients including the |AO| normalization
.. c:var:: ao_coef_normalization_libint_factor
.. code:: text
double precision, allocatable :: ao_coef_normalization_libint_factor (ao_num)
File: :file:`aos.irp.f`
|AO| normalization for interfacing with libint
.. c:var:: ao_coef_normalized
.. code:: text
double precision, allocatable :: ao_coef_normalized (ao_num,ao_prim_num_max)
double precision, allocatable :: ao_coef_normalization_factor (ao_num)
File: :file:`aos.irp.f`
Coefficients including the |AO| normalization
.. c:var:: ao_coef_normalized_ordered
.. code:: text
double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max)
double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max)
File: :file:`aos.irp.f`
Sorted primitives to accelerate 4 index |MO| transformation
.. c:var:: ao_coef_normalized_ordered_transp
.. code:: text
double precision, allocatable :: ao_coef_normalized_ordered_transp (ao_prim_num_max,ao_num)
File: :file:`aos.irp.f`
Transposed :c:data:`ao_coef_normalized_ordered`
.. c:var:: ao_coef_normalized_ordered_transp_per_nucl
.. code:: text
double precision, allocatable :: ao_coef_normalized_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_expo_ordered
.. code:: text
double precision, allocatable :: ao_coef_normalized_ordered (ao_num,ao_prim_num_max)
double precision, allocatable :: ao_expo_ordered (ao_num,ao_prim_num_max)
File: :file:`aos.irp.f`
Sorted primitives to accelerate 4 index |MO| transformation
.. c:var:: ao_expo_ordered_transp
.. code:: text
double precision, allocatable :: ao_expo_ordered_transp (ao_prim_num_max,ao_num)
File: :file:`aos.irp.f`
Transposed :c:data:`ao_expo_ordered`
.. c:var:: ao_expo_ordered_transp_per_nucl
.. code:: text
double precision, allocatable :: ao_expo_ordered_transp_per_nucl (ao_prim_num_max,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_l
.. code:: text
integer, allocatable :: ao_l (ao_num)
integer :: ao_l_max
character*(128), allocatable :: ao_l_char (ao_num)
File: :file:`aos.irp.f`
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
.. c:var:: ao_l_char
.. code:: text
integer, allocatable :: ao_l (ao_num)
integer :: ao_l_max
character*(128), allocatable :: ao_l_char (ao_num)
File: :file:`aos.irp.f`
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
.. c:var:: ao_l_char_space
.. code:: text
character*(4), allocatable :: ao_l_char_space (ao_num)
File: :file:`aos.irp.f`
Converts an l value to a string
.. c:var:: ao_l_max
.. code:: text
integer, allocatable :: ao_l (ao_num)
integer :: ao_l_max
character*(128), allocatable :: ao_l_char (ao_num)
File: :file:`aos.irp.f`
:math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c`
.. c:var:: ao_power_ordered_transp_per_nucl
.. code:: text
integer, allocatable :: ao_power_ordered_transp_per_nucl (3,N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
.. c:var:: ao_prim_num_max
.. code:: text
integer :: ao_prim_num_max
File: :file:`aos.irp.f`
Max number of primitives.
.. c:var:: cart_to_sphe_0
.. code:: text
double precision, allocatable :: cart_to_sphe_0 (1,1)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=0
.. c:var:: cart_to_sphe_1
.. code:: text
double precision, allocatable :: cart_to_sphe_1 (3,3)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=1
.. c:var:: cart_to_sphe_2
.. code:: text
double precision, allocatable :: cart_to_sphe_2 (6,5)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=2
.. c:var:: cart_to_sphe_3
.. code:: text
double precision, allocatable :: cart_to_sphe_3 (10,7)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=3
.. c:var:: cart_to_sphe_4
.. code:: text
double precision, allocatable :: cart_to_sphe_4 (15,9)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=4
.. c:var:: cart_to_sphe_5
.. code:: text
double precision, allocatable :: cart_to_sphe_5 (21,11)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=5
.. c:var:: cart_to_sphe_6
.. code:: text
double precision, allocatable :: cart_to_sphe_6 (28,13)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=6
.. c:var:: cart_to_sphe_7
.. code:: text
double precision, allocatable :: cart_to_sphe_7 (36,15)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=7
.. c:var:: cart_to_sphe_8
.. code:: text
double precision, allocatable :: cart_to_sphe_8 (45,17)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=8
.. c:var:: cart_to_sphe_9
.. code:: text
double precision, allocatable :: cart_to_sphe_9 (55,19)
File: :file:`spherical_to_cartesian.irp.f`
Spherical -> Cartesian Transformation matrix for l=9
.. c:var:: l_to_charater
.. code:: text
character*(128), allocatable :: l_to_charater (0:7)
File: :file:`aos.irp.f`
Character corresponding to the "l" value of an |AO|
.. c:var:: n_aos_max
.. code:: text
integer, allocatable :: nucl_n_aos (nucl_num)
integer :: n_aos_max
File: :file:`aos.irp.f`
Number of |AOs| per atom
.. c:var:: n_pt_max_i_x
.. code:: text
integer :: n_pt_max_integrals
integer :: n_pt_max_i_x
File: :file:`dimensions_integrals.irp.f`
Number of points used in the numerical integrations.
.. c:var:: n_pt_max_integrals
.. code:: text
integer :: n_pt_max_integrals
integer :: n_pt_max_i_x
File: :file:`dimensions_integrals.irp.f`
Number of points used in the numerical integrations.
.. c:var:: nucl_aos
.. code:: text
integer, allocatable :: nucl_aos (nucl_num,N_AOs_max)
File: :file:`aos.irp.f`
List of |AOs| centered on each atom
.. c:var:: nucl_aos_transposed
.. code:: text
integer, allocatable :: nucl_aos_transposed (N_AOs_max,nucl_num)
File: :file:`aos_transp.irp.f`
List of AOs attached on each atom
.. c:var:: nucl_list_shell_aos
.. code:: text
integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max)
integer, allocatable :: nucl_num_shell_aos (nucl_num)
File: :file:`aos.irp.f`
Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
.. c:var:: nucl_n_aos
.. code:: text
integer, allocatable :: nucl_n_aos (nucl_num)
integer :: n_aos_max
File: :file:`aos.irp.f`
Number of |AOs| per atom
.. c:var:: nucl_num_shell_aos
.. code:: text
integer, allocatable :: nucl_list_shell_aos (nucl_num,N_AOs_max)
integer, allocatable :: nucl_num_shell_aos (nucl_num)
File: :file:`aos.irp.f`
Index of the shell type |AOs| and of the corresponding |AOs| By convention, for p,d,f and g |AOs|, we take the index of the |AO| with the the corresponding power in the x axis
Subroutines / functions
-----------------------
.. c:function:: ao_power_index
.. code:: text
integer function ao_power_index(nx,ny,nz)
File: :file:`aos.irp.f`
Unique index given to a triplet of powers:
:math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1`
.. c:function:: ao_value
.. code:: text
double precision function ao_value(i,r)
File: :file:`aos_value.irp.f`
return the value of the ith ao at point r
.. c:function:: give_all_aos_and_grad_and_lapl_at_r
.. code:: text
subroutine give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
File: :file:`aos_value.irp.f`
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
.. c:function:: give_all_aos_and_grad_at_r
.. code:: text
subroutine give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
File: :file:`aos_value.irp.f`
input : r(1) ==> r(1) = x, r(2) = y, r(3) = z output : aos_array(i) = ao(i) evaluated at r : aos_grad_array(1,i) = gradient X of the ao(i) evaluated at r
.. c:function:: give_all_aos_at_r
.. code:: text
subroutine give_all_aos_at_r(r,aos_array)
File: :file:`aos_value.irp.f`
input : r == r(1) = x and so on aos_array(i) = aos(i) evaluated in r
.. c:function:: give_all_aos_at_r_old
.. code:: text
subroutine give_all_aos_at_r_old(r,aos_array)
File: :file:`aos_value.irp.f`
gives the values of aos at a given point r
.. c:function:: primitive_value
.. code:: text
double precision function primitive_value(i,j,r)
File: :file:`aos_value.irp.f`
return the value of the jth primitive of ith ao at point r WITHOUT THE COEF

1035
docs/source/modules/ao_one_e_integrals.rst
View File

File diff suppressed because it is too large Load Diff

52
docs/source/modules/aux_quantities.rst
View File

@ -1,52 +0,0 @@
.. _aux_quantities:
.. program:: aux_quantities
.. default-role:: option
==============
aux_quantities
==============
This module contains some global variables (such as densities and energies)
which are stored in the EZFIO folder in a different place than determinants.
This is used in practice to store density matrices which can be obtained from
any methods, as long as they are stored in the same MO basis which is used for
the calculations. In |RSDFT| calculations, this can be done to perform damping
on the density in order to speed up convergence.
The main providers of that module are:
* `data_one_body_alpha_dm_mo` and `data_one_body_beta_dm_mo` which are the
one-body alpha and beta densities which are necessary read from the EZFIO
folder.
Thanks to these providers you can use any density matrix that does not
necessary corresponds to that of the current wave function.
EZFIO parameters
----------------
.. option:: data_energy_var
Variational energy computed with the wave function
.. option:: data_energy_proj
Projected energy computed with the wave function
.. option:: data_one_body_alpha_dm_mo
Alpha one body density matrix on the MO basis computed with the wave function
.. option:: data_one_body_beta_dm_mo
Beta one body density matrix on the MO basis computed with the wave function

454
docs/source/modules/becke_numerical_grid.rst
View File

@ -1,454 +0,0 @@
.. _becke_numerical_grid:
.. program:: becke_numerical_grid
.. default-role:: option
====================
becke_numerical_grid
====================
This module contains all quantities needed to build the Becke's grid used in general for DFT integration. Note that it can be used for whatever integration in R^3 as long as the functions to be integrated are mostly concentrated near the atomic regions.
This grid is built as the reunion of a spherical grid around each atom. Each spherical grid contains
a certain number of radial and angular points. No pruning is done on the angular part of the grid.
The main keyword for that modue is:
* :option:`becke_numerical_grid grid_type_sgn` which controls the precision of the grid according the standard **SG-n** grids. This keyword controls the two providers `n_points_integration_angular` `n_points_radial_grid`.
The main providers of that module are:
* `n_points_integration_angular` which is the number of angular integration points. WARNING: it obeys to specific rules so it cannot be any integer number. Some of the possible values are [ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ] for instance. See :file:`angular.f` for more details.
* `n_points_radial_grid` which is the number of radial angular points. This can be any strictly positive integer. Nevertheless, a minimum of 50 is in general necessary.
* `final_grid_points` which are the (x,y,z) coordinates of the grid points.
* `final_weight_at_r_vector` which are the weights at each grid point
For a simple example of how to use the grid, see :file:`example.irp.f`.
The spherical integration uses Lebedev-Laikov grids, which was used from the code distributed through CCL (http://www.ccl.net/).
See next section for explanations and citation policies.
.. code-block:: text
This subroutine is part of a set of subroutines that generate
Lebedev grids [1-6] for integration on a sphere. The original
C-code [1] was kindly provided by Dr. Dmitri N. Laikov and
translated into fortran by Dr. Christoph van Wuellen.
This subroutine was translated using a C to fortran77 conversion
tool written by Dr. Christoph van Wuellen.
Users of this code are asked to include reference [1] in their
publications, and in the user- and programmers-manuals
describing their codes.
This code was distributed through CCL (http://www.ccl.net/).
[1] V.I. Lebedev, and D.N. Laikov
"A quadrature formula for the sphere of the 131st
algebraic order of accuracy"
Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481.
[2] V.I. Lebedev
"A quadrature formula for the sphere of 59th algebraic
order of accuracy"
Russian Acad. Sci. Dokl. Math., Vol. 50, 1995, pp. 283-286.
[3] V.I. Lebedev, and A.L. Skorokhodov
"Quadrature formulas of orders 41, 47, and 53 for the sphere"
Russian Acad. Sci. Dokl. Math., Vol. 45, 1992, pp. 587-592.
[4] V.I. Lebedev
"Spherical quadrature formulas exact to orders 25-29"
Siberian Mathematical Journal, Vol. 18, 1977, pp. 99-107.
[5] V.I. Lebedev
"Quadratures on a sphere"
Computational Mathematics and Mathematical Physics, Vol. 16,
1976, pp. 10-24.
[6] V.I. Lebedev
"Values of the nodes and weights of ninth to seventeenth
order Gauss-Markov quadrature formulae invariant under the
octahedron group with inversion"
Computational Mathematics and Mathematical Physics, Vol. 15,
1975, pp. 44-51.
EZFIO parameters
----------------
.. option:: grid_type_sgn
Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
Default: 2
Providers
---------
.. c:var:: alpha_knowles
.. code:: text
double precision, allocatable :: alpha_knowles (100)
File: :file:`integration_radial.irp.f`
Recommended values for the alpha parameters according to the paper of Knowles (JCP, 104, 1996) as a function of the nuclear charge
.. c:var:: angular_quadrature_points
.. code:: text
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
File: :file:`grid_becke.irp.f`
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
.. c:var:: dr_radial_integral
.. code:: text
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
File: :file:`grid_becke.irp.f`
points in [0,1] to map the radial integral [0,\infty]
.. c:var:: final_grid_points
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: final_weight_at_r
.. code:: text
double precision, allocatable :: final_weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
.. c:var:: final_weight_at_r_vector
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: grid_points_per_atom
.. code:: text
double precision, allocatable :: grid_points_per_atom (3,n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
x,y,z coordinates of grid points used for integration in 3d space
.. c:var:: grid_points_radial
.. code:: text
double precision, allocatable :: grid_points_radial (n_points_radial_grid)
double precision :: dr_radial_integral
File: :file:`grid_becke.irp.f`
points in [0,1] to map the radial integral [0,\infty]
.. c:var:: index_final_points
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: index_final_points_reverse
.. code:: text
double precision, allocatable :: final_grid_points (3,n_points_final_grid)
double precision, allocatable :: final_weight_at_r_vector (n_points_final_grid)
integer, allocatable :: index_final_points (3,n_points_final_grid)
integer, allocatable :: index_final_points_reverse (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke_vector.irp.f`
final_grid_points(1:3,j) = (/ x, y, z /) of the jth grid point
final_weight_at_r_vector(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
index_final_points(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
index_final_points_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
.. c:var:: m_knowles
.. code:: text
integer :: m_knowles
File: :file:`grid_becke.irp.f`
value of the "m" parameter in the equation (7) of the paper of Knowles (JCP, 104, 1996)
.. c:var:: n_points_final_grid
.. code:: text
integer :: n_points_final_grid
File: :file:`grid_becke_vector.irp.f`
Number of points which are non zero
.. c:var:: n_points_grid_per_atom
.. code:: text
integer :: n_points_grid_per_atom
File: :file:`grid_becke.irp.f`
Number of grid points per atom
.. c:var:: n_points_integration_angular
.. code:: text
integer :: n_points_radial_grid
integer :: n_points_integration_angular
File: :file:`grid_becke.irp.f`
n_points_radial_grid = number of radial grid points per atom
n_points_integration_angular = number of angular grid points per atom
These numbers are automatically set by setting the grid_type_sgn parameter
.. c:var:: n_points_radial_grid
.. code:: text
integer :: n_points_radial_grid
integer :: n_points_integration_angular
File: :file:`grid_becke.irp.f`
n_points_radial_grid = number of radial grid points per atom
n_points_integration_angular = number of angular grid points per atom
These numbers are automatically set by setting the grid_type_sgn parameter
.. c:var:: weight_at_r
.. code:: text
double precision, allocatable :: weight_at_r (n_points_integration_angular,n_points_radial_grid,nucl_num)
File: :file:`grid_becke.irp.f`
Weight function at grid points : 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 are labelled by the other dimensions.
.. c:var:: weights_angular_points
.. code:: text
double precision, allocatable :: angular_quadrature_points (n_points_integration_angular,3)
double precision, allocatable :: weights_angular_points (n_points_integration_angular)
File: :file:`grid_becke.irp.f`
weights and grid points for the integration on the angular variables on the unit sphere centered on (0,0,0) According to the LEBEDEV scheme
Subroutines / functions
-----------------------
.. c:function:: cell_function_becke
.. code:: text
double precision function cell_function_becke(r,atom_number)
File: :file:`step_function_becke.irp.f`
atom_number :: atom on which the cell function of Becke (1988, JCP,88(4)) r(1:3) :: x,y,z coordinantes of the current point
.. c:function:: derivative_knowles_function
.. code:: text
double precision function derivative_knowles_function(alpha,m,x)
File: :file:`integration_radial.irp.f`
Derivative of the function proposed by Knowles (JCP, 104, 1996) for distributing the radial points
.. c:function:: example_becke_numerical_grid
.. code:: text
subroutine example_becke_numerical_grid
File: :file:`example.irp.f`
subroutine that illustrates the main features available in becke_numerical_grid
.. c:function:: f_function_becke
.. code:: text
double precision function f_function_becke(x)
File: :file:`step_function_becke.irp.f`
.. c:function:: knowles_function
.. code:: text
double precision function knowles_function(alpha,m,x)
File: :file:`integration_radial.irp.f`
Function proposed by Knowles (JCP, 104, 1996) for distributing the radial points : the Log "m" function ( equation (7) in the paper )
.. c:function:: step_function_becke
.. code:: text
double precision function step_function_becke(x)
File: :file:`step_function_becke.irp.f`
Step function of the Becke paper (1988, JCP,88(4))

1272
docs/source/modules/bitmask.rst
View File

File diff suppressed because it is too large Load Diff

117
docs/source/modules/cis.rst
View File

@ -1,117 +0,0 @@
.. _cis:
.. program:: cis
.. default-role:: option
===
cis
===
This module contains a CIS program, built by setting the following rules:
* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative
selection)
These rules are set in the ``H_apply.irp.f`` file.
EZFIO parameters
----------------
.. option:: energy
Variational |CIS| energy
Subroutines / functions
-----------------------
.. c:function:: cis
.. code:: text
subroutine cis
File: :file:`cis.irp.f`
Configuration Interaction with Single excitations.
.. c:function:: h_apply_cis
.. code:: text
subroutine H_apply_cis()
File: :file:`h_apply.irp.f_shell_8`
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
.. c:function:: h_apply_cis_diexc
.. code:: text
subroutine H_apply_cis_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
.. c:function:: h_apply_cis_diexcorg
.. code:: text
subroutine H_apply_cis_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function:: h_apply_cis_diexcp
.. code:: text
subroutine H_apply_cis_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
.. c:function:: h_apply_cis_monoexc
.. code:: text
subroutine H_apply_cis_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
File: :file:`h_apply.irp.f_shell_8`
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.

117
docs/source/modules/cisd.rst
View File

@ -1,117 +0,0 @@
.. _cisd:
.. program:: cisd
.. default-role:: option
====
cisd
====
This module contains a CISD program, built by setting the following rules:
* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated determinants are included in the wave function (no perturbative
selection)
These rules are set in the ``H_apply.irp.f`` file.
EZFIO parameters
----------------
.. option:: energy
Variational |CISD| energy
Subroutines / functions
-----------------------
.. c:function:: cisd
.. code:: text
subroutine cisd
File: :file:`cisd.irp.f`
Configuration Interaction with Single and Double excitations.
.. c:function:: h_apply_cisd
.. code:: text
subroutine H_apply_cisd()
File: :file:`h_apply.irp.f_shell_8`
Calls H_apply on the HF determinant and selects all connected single and double excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
.. c:function:: h_apply_cisd_diexc
.. code:: text
subroutine H_apply_cisd_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
.. c:function:: h_apply_cisd_diexcorg
.. code:: text
subroutine H_apply_cisd_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
Generate all double excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.
.. c:function:: h_apply_cisd_diexcp
.. code:: text
subroutine H_apply_cisd_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
File: :file:`h_apply.irp.f_shell_8`
.. c:function:: h_apply_cisd_monoexc
.. code:: text
subroutine H_apply_cisd_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
File: :file:`h_apply.irp.f_shell_8`
Generate all single excitations of key_in using the bit masks of holes and particles. Assume N_int is already provided.

720
docs/source/modules/davidson.rst
View File

@ -1,720 +0,0 @@
.. _davidson:
.. program:: davidson
.. default-role:: option
========
davidson
========
Abstract module for Davidson's diagonalization.
It contains everything required for the Davidson algorithm, dressed or not. If
a dressing is used, the dressing column should be defined and the
:ref:`davidson_dressed` module should be used. If no dressing is required,
the :ref:`davidson` module should be used, and it has a default zero dressing vector.
The important providers for that module are:
# `psi_energy` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the Hamiltonian, dressed or not. It uses the general subroutine `u_0_H_u_0`.
# `psi_energy_bielec` which is the expectation value over the wave function (`psi_det`, `psi_coef`) of the standard two-electrons coulomb operator. It uses the general routine `u_0_H_u_0_bielec`.
EZFIO parameters
----------------
.. option:: threshold_davidson
Thresholds of Davidson's algorithm
Default: 1.e-10
.. option:: n_states_diag
Number of states to consider during the Davdison diagonalization
Default: 4
.. option:: davidson_sze_max
Number of micro-iterations before re-contracting
Default: 8
.. option:: state_following
If |true|, the states are re-ordered to match the input states
Default: False
.. option:: disk_based_davidson
If |true|, disk space is used to store the vectors
Default: False
.. option:: distributed_davidson
If |true|, use the distributed algorithm
Default: True
.. option:: only_expected_s2
If |true|, use filter out all vectors with bad |S^2| values
Default: True
Providers
---------
.. c:var:: ci_eigenvectors
.. code:: text
double precision, allocatable :: ci_electronic_energy (N_states_diag)
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_eigenvectors_s2
.. code:: text
double precision, allocatable :: ci_electronic_energy (N_states_diag)
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_electronic_energy
.. code:: text
double precision, allocatable :: ci_electronic_energy (N_states_diag)
double precision, allocatable :: ci_eigenvectors (N_det,N_states_diag)
double precision, allocatable :: ci_eigenvectors_s2 (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
Eigenvectors/values of the CI matrix
.. c:var:: ci_energy
.. code:: text
double precision, allocatable :: ci_energy (N_states_diag)
File: :file:`diagonalize_ci.irp.f`
N_states lowest eigenvalues of the CI matrix
.. c:var:: davidson_criterion
.. code:: text
character(64) :: davidson_criterion
File: :file:`parameters.irp.f`
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
.. c:var:: dressed_column_idx
.. code:: text
integer, allocatable :: dressed_column_idx (N_states)
File: :file:`diagonalization_hs2_dressed.irp.f`
Index of the dressed columns
.. c:var:: n_states_diag
.. code:: text
integer :: n_states_diag
File: :file:`input.irp.f`
Number of states to consider during the Davdison diagonalization
.. c:var:: nthreads_davidson
.. code:: text
integer :: nthreads_davidson
File: :file:`davidson_parallel.irp.f`
Number of threads for Davdison
.. c:var:: psi_energy
.. code:: text
double precision, allocatable :: psi_energy (N_states)
File: :file:`u0_h_u0.irp.f`
Electronic energy of the current wave function
.. c:var:: psi_energy_bielec
.. code:: text
double precision, allocatable :: psi_energy_bielec (N_states)
File: :file:`u0_wee_u0.irp.f`
Energy of the current wave function
.. c:var:: psi_energy_with_nucl_rep
.. code:: text
double precision, allocatable :: psi_energy_with_nucl_rep (N_states)
File: :file:`u0_h_u0.irp.f`
Energy of the wave function with the nuclear repulsion energy.
Subroutines / functions
-----------------------
.. c:function:: davidson_collector
.. code:: text
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_converged
.. code:: text
subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
File: :file:`parameters.irp.f`
True if the Davidson algorithm is converged
.. c:function:: davidson_diag_hjj_sjj
.. code:: text
subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_st,N_st_diag,Nint,dressing_state,converged)
File: :file:`diagonalization_hs2_dressed.irp.f`
Davidson diagonalization with specific diagonal elements of the H matrix
H_jj : specific diagonal H matrix elements to diagonalize de Davidson
S2_out : Output : s^2
dets_in : bitmasks corresponding to determinants
u_in : guess coefficients on the various states. Overwritten on exit
dim_in : leftmost dimension of u_in
sze : Number of determinants
N_st : Number of eigenstates
N_st_diag : Number of states in which H is diagonalized. Assumed > sze
Initial guess vectors are not necessarily orthonormal
.. c:function:: davidson_diag_hs2
.. code:: text
subroutine davidson_diag_hs2(dets_in,u_in,s2_out,dim_in,energies,sze,N_st,N_st_diag,Nint,dressing_state,converged)
File: :file:`diagonalization_hs2_dressed.irp.f`
Davidson diagonalization.
dets_in : bitmasks corresponding to determinants
u_in : guess coefficients on the various states. Overwritten on exit
dim_in : leftmost dimension of u_in
sze : Number of determinants
N_st : Number of eigenstates
Initial guess vectors are not necessarily orthonormal
.. c:function:: davidson_pull_results
.. code:: text
subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_push_results
.. code:: text
subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_run_slave
.. code:: text
subroutine davidson_run_slave(thread,iproc)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_slave_inproc
.. code:: text
subroutine davidson_slave_inproc(i)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_slave_tcp
.. code:: text
subroutine davidson_slave_tcp(i)
File: :file:`davidson_parallel.irp.f`
.. c:function:: davidson_slave_work
.. code:: text
subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
File: :file:`davidson_parallel.irp.f`
.. c:function:: diagonalize_ci
.. code:: text
subroutine diagonalize_CI
File: :file:`diagonalize_ci.irp.f`
Replace the coefficients of the CI states by the coefficients of the eigenstates of the CI matrix
.. c:function:: h_s2_u_0_bielec_nstates_openmp
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
File: :file:`u0_wee_u0.irp.f`
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
Assumes that the determinants are in psi_det
istart, iend, ishift, istep are used in ZMQ parallelization.
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_1
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_2
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_3
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_4
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_bielec_nstates_openmp_work_n_int
.. code:: text
subroutine H_S2_u_0_bielec_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_wee_u0.irp.f_template_457`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp
.. code:: text
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
File: :file:`u0_h_u0.irp.f`
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
Assumes that the determinants are in psi_det
istart, iend, ishift, istep are used in ZMQ parallelization.
.. c:function:: h_s2_u_0_nstates_openmp_work
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp_work_1
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work_1(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp_work_2
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work_2(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp_work_3
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work_3(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp_work_4
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work_4(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_openmp_work_n_int
.. code:: text
subroutine H_S2_u_0_nstates_openmp_work_N_int(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,istep)
File: :file:`u0_h_u0.irp.f_template_468`
Computes v_t = H|u_t> and s_t = S^2 |u_t>
Default should be 1,N_det,0,1
.. c:function:: h_s2_u_0_nstates_zmq
.. code:: text
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
File: :file:`davidson_parallel.irp.f`
Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
n : number of determinants
H_jj : array of <j|H|j>
S2_jj : array of <j|S^2|j>
.. c:function:: u_0_h_u_0
.. code:: text
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
File: :file:`u0_h_u0.irp.f`
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
n : number of determinants
.. c:function:: u_0_h_u_0_bielec
.. code:: text
subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
File: :file:`u0_wee_u0.irp.f`
Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
n : number of determinants
.. c:function:: zmq_get_n_states_diag
.. code:: text
integer function zmq_get_N_states_diag(zmq_to_qp_run_socket, worker_id)
File: :file:`davidson_parallel.irp.f`
Get N_states_diag from the qp_run scheduler
.. c:function:: zmq_put_n_states_diag
.. code:: text
integer function zmq_put_N_states_diag(zmq_to_qp_run_socket,worker_id)
File: :file:`davidson_parallel.irp.f`
Put N_states_diag on the qp_run scheduler

13
docs/source/modules/davidson_dressed.rst
View File

@ -1,13 +0,0 @@
.. _davidson_dressed:
.. program:: davidson_dressed
.. default-role:: option
================
davidson_dressed
================
Davidson with single-column dressing.

45
docs/source/modules/davidson_undressed.rst
View File

@ -1,45 +0,0 @@
.. _davidson_undressed:
.. program:: davidson_undressed
.. default-role:: option
==================
davidson_undressed
==================
Module for main files Davidson's algorithm with no dressing.
Providers
---------
.. c:var:: dressing_column_h
.. code:: text
double precision, allocatable :: dressing_column_h (N_det,N_states)
double precision, allocatable :: dressing_column_s (N_det,N_states)
File: :file:`null_dressing_vector.irp.f`
Null dressing vectors
.. c:var:: dressing_column_s
.. code:: text
double precision, allocatable :: dressing_column_h (N_det,N_states)
double precision, allocatable :: dressing_column_s (N_det,N_states)
File: :file:`null_dressing_vector.irp.f`
Null dressing vectors

119
docs/source/modules/density_for_dft.rst
View File

@ -1,119 +0,0 @@
.. _density_for_dft:
.. program:: density_for_dft
.. default-role:: option
===============
density_for_dft
===============
This module defines the *provider* of the density used for the DFT related calculations.
This definition is done through the keyword :option:`density_for_dft density_for_dft`.
The density can be:
* WFT : the density is computed with a potentially multi determinant wave function (see variables `psi_det` and `psi_det`)# input_density : the density is set to a density previously stored in the |EZFIO| folder (see ``aux_quantities``)
* damping_rs_dft : the density is damped between the input_density and the WFT density, with a damping factor of :option:`density_for_dft damping_for_rs_dft`
EZFIO parameters
----------------
.. option:: density_for_dft
Type of density used for DFT calculation. If set to WFT , it uses the density of the wave function stored in (psi_det,psi_coef). If set to input_density it uses the one-body dm stored in aux_quantities/ . If set to damping_rs_dft it uses the damped density between WFT and input_density. In the ks_scf and rs_ks_scf programs, it is set to WFT.
Default: WFT
.. option:: damping_for_rs_dft
damping factor for the density used in RSFT.
Default: 0.5
Providers
---------
.. c:var:: one_body_dm_alpha_ao_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
File: :file:`density_for_dft.irp.f`
one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
.. c:var:: one_body_dm_average_mo_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_average_mo_for_dft (mo_tot_num,mo_tot_num)
File: :file:`density_for_dft.irp.f`
.. c:var:: one_body_dm_beta_ao_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_alpha_ao_for_dft (ao_num,ao_num,N_states)
double precision, allocatable :: one_body_dm_beta_ao_for_dft (ao_num,ao_num,N_states)
File: :file:`density_for_dft.irp.f`
one body density matrix on the AO basis based on one_body_dm_mo_alpha_for_dft
.. c:var:: one_body_dm_mo_alpha_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_alpha_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`
density matrix for alpha electrons in the MO basis used for all DFT calculations based on the density
.. c:var:: one_body_dm_mo_beta_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_beta_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`
density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
.. c:var:: one_body_dm_mo_for_dft
.. code:: text
double precision, allocatable :: one_body_dm_mo_for_dft (mo_tot_num,mo_tot_num,N_states)
File: :file:`density_for_dft.irp.f`

4044
docs/source/modules/determinants.rst
View File

File diff suppressed because it is too large Load Diff

59
docs/source/modules/dft_keywords.rst
View File

@ -1,59 +0,0 @@
.. _dft_keywords:
.. program:: dft_keywords
.. default-role:: option
============
dft_keywords
============
This module contains the main keywords related to a DFT calculation or RS-DFT calculation, such as:
* :option:`dft_keywords exchange_functional`
* :option:`dft_keywords correlation_functional`
* :option:`dft_keywords HF_exchange` : only relevent for the :c:func:`rs_ks_scf` program
The keyword for the **range separation parameter** :math:`\mu` is the :option:`ao_two_e_erf_integrals mu_erf` keyword.
The keyword for the type of density used in RS-DFT calculation with a multi-configurational wave function is the :option:`density_for_dft density_for_dft` keyword.
EZFIO parameters
----------------
.. option:: exchange_functional
name of the exchange functional
Default: short_range_LDA
.. option:: correlation_functional
name of the correlation functional
Default: short_range_LDA
.. option:: HF_exchange
Percentage of HF exchange in the DFT model
Default: 0.
Providers
---------
.. c:var:: dft_type
.. code:: text
character*(32) :: dft_type
File: :file:`keywords.irp.f`
defines the type of DFT applied: LDA, GGA etc ...

1935
docs/source/modules/dft_utils_one_e.rst
View File

File diff suppressed because it is too large Load Diff

36
docs/source/modules/dressing.rst
View File

@ -1,36 +0,0 @@
.. _dressing:
.. program:: dressing
.. default-role:: option
=========
dress_zmq
=========
Module to facilitate the construction of modules using dressed
Hamiltonians, parallelized with |ZeroMQ|.
EZFIO parameters
----------------
.. option:: thresh_dressed_ci
Threshold on the convergence of the dressed |CI| energy
Default: 1.e-5
.. option:: n_it_max_dressed_ci
Maximum number of dressed |CI| iterations
Default: 10
.. option:: dress_relative_error
Stop stochastic dressing when the relative error is smaller than :option:`perturbation PT2_relative_error`
Default: 0.001

76
docs/source/modules/electrons.rst
View File

@ -1,76 +0,0 @@
.. _electrons:
.. program:: electrons
.. default-role:: option
=========
electrons
=========
Describes the electrons. For the moment, only the number of alpha
and beta electrons are provided by this module.
Assumptions
===========
* `elec_num` >= 0
* `elec_alpha_num` >= 0
* `elec_beta_num` >= 0
* `elec_alpha_num` >= `elec_beta_num`
EZFIO parameters
----------------
.. option:: elec_alpha_num
Numbers of electrons alpha ("up")
.. option:: elec_beta_num
Numbers of electrons beta ("down")
.. option:: elec_num
Numbers total of electrons (alpha + beta)
Default: = electrons.elec_alpha_num + electrons.elec_beta_num
Providers
---------
.. c:var:: elec_num
.. code:: text
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
File: :file:`electrons.irp.f`
Numbers of alpha ("up") , beta ("down") and total electrons
.. c:var:: elec_num_tab
.. code:: text
integer :: elec_num
integer, allocatable :: elec_num_tab (2)
File: :file:`electrons.irp.f`
Numbers of alpha ("up") , beta ("down") and total electrons

151
docs/source/modules/ezfio_files.rst
View File

@ -1,151 +0,0 @@
.. _ezfio_files:
.. program:: ezfio_files
.. default-role:: option
===========
ezfio_files
===========
This modules essentially contains the name of the |EZFIO| directory in the
:c:data:`ezfio_filename` variable. This is read as the first argument of the
command-line, or as the :envvar:`QP_INPUT` environment variable.
Providers
---------
.. c:var:: ezfio_filename
.. code:: text
character*(128) :: ezfio_filename
File: :file:`ezfio.irp.f`
Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment variable if it is set, or as the 1st argument of the command line.
.. c:var:: ezfio_work_dir
.. code:: text
character*(128) :: ezfio_work_dir
File: :file:`ezfio.irp.f`
EZFIO/work/
.. c:var:: output_cpu_time_0
.. code:: text
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
File: :file:`output.irp.f`
Initial CPU and wall times when printing in the output files
.. c:var:: output_wall_time_0
.. code:: text
double precision :: output_wall_time_0
double precision :: output_cpu_time_0
File: :file:`output.irp.f`
Initial CPU and wall times when printing in the output files
Subroutines / functions
-----------------------
.. c:function:: getunitandopen
.. code:: text
integer function getUnitAndOpen(f,mode)
File: :file:`get_unit_and_open.irp.f`
:f: file name
:mode: 'R' : READ, UNFORMATTED 'W' : WRITE, UNFORMATTED 'r' : READ, FORMATTED 'w' : WRITE, FORMATTED 'a' : APPEND, FORMATTED 'x' : READ/WRITE, FORMATTED
.. c:function:: write_bool
.. code:: text
subroutine write_bool(iunit,value,label)
File: :file:`output.irp.f`
Write an logical value in output
.. c:function:: write_double
.. code:: text
subroutine write_double(iunit,value,label)
File: :file:`output.irp.f`
Write a double precision value in output
.. c:function:: write_int
.. code:: text
subroutine write_int(iunit,value,label)
File: :file:`output.irp.f`
Write an integer value in output
.. c:function:: write_time
.. code:: text
subroutine write_time(iunit)
File: :file:`output.irp.f`
Write a time stamp in the output for chronological reconstruction

921
docs/source/modules/fci.rst
View File

@ -1,921 +0,0 @@
.. _fci:
.. program:: fci
.. default-role:: option
===
fci
===
Selected Full Configuration Interaction.
The :command:`FCI` program starts with a single determinant, or with the wave
function in the |EZFIO| database if :option:`determinants read_wf` is |true|.
Then, it will iteratively:
* Select the most important determinants from the external space and add them to the
internal space
* If :option:`determinants s2_eig` is |true|, add all the necessary
determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
* Diagonalize |H| in the enlarged internal space
* Compute (stochastically) the second-order perturbative contribution to the energy
* Extrapolate the variational energy by fitting
:math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`
The number of selected determinants at each iteration will be such that the
size of the wave function will double at every iteration. If :option:`determinants
s2_eig` is |true|, then the number of selected determinants will be 1.5x the
current number, and then all the additional determinants will be added.
By default, the program will stop when more than one million determinants have
been selected, or when the |PT2| energy is below :math:`10^{-4}`.
The variational and |PT2| energies of the iterations are stored in the
|EZFIO| database, in the :ref:`iterations` module.
Computation of the |PT2| energy
-------------------------------
At each iteration, the |PT2| energy is computed considering the Epstein-Nesbet
zeroth-order Hamiltonian:
.. math::
E_{\text{PT2}} = \sum_{ \alpha }
\frac{|\langle \Psi_S | \hat{H} | \alpha \rangle|^2}
{E - \langle \alpha | \hat{H} | \alpha \rangle}
where the |kalpha| determinants are generated by applying all the single and
double excitation operators to all the determinants of the wave function
:math:`\Psi_G`.
When the hybrid-deterministic/stochastic algorithm is chosen
(default), :math:`Psi_G = \Psi_S = \Psi`, the full wavefunction expanded in the
internal space.
When the deterministic algorithm is chosen (:option:`perturbation do_pt2`
is set to |false|), :math:`Psi_G` is a truncation of |Psi| using
:option:`determinants threshold_generators`, and :math:`Psi_S` is a truncation
of |Psi| using :option:`determinants threshold_selectors`, and re-weighted
by :math:`1/\langle \Psi_s | \Psi_s \rangle`.
At every iteration, while computing the |PT2|, the variance of the wave
function is also computed:
.. math::
\sigma^2 & = \langle \Psi | \hat{H}^2 | \Psi \rangle -
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
& = \sum_{i \in \text{FCI}}
\langle \Psi | \hat{H} | i \rangle
\langle i | \hat{H} | \Psi \rangle -
\langle \Psi | \hat{H} | \Psi \rangle^2 \\
& = \sum_{ \alpha }
\langle |\Psi | \hat{H} | \alpha \rangle|^2.
The expression of the variance is the same as the expression of the |PT2|, with
a denominator of 1. It measures how far the wave function is from the |FCI|
solution. Note that the absence of denominator in the Heat-Bath selected |CI|
method is selection method by minimization of the variance, whereas |CIPSI| is
a selection method by minimization of the energy.
If :option:`perturbation do_pt2` is set to |false|, then the stochastic
|PT2| is not computed, and an approximate value is obtained from the |CIPSI|
selection. The calculation is faster, but the extrapolated |FCI| value is
less accurate. This way of running the code should be used when the only
goal is to generate a wave function, as for using |CIPSI| wave functions as
trial wave functions of |QMC| calculations for example.
The :command:`PT2` program reads the wave function of the |EZFIO| database
and computes the energy and the |PT2| contribution.
State-averaging
---------------
Extrapolated |FCI| energy
-------------------------
An estimate of the |FCI| energy is computed by extrapolating
.. math::
E=E_\text{FCI} - \alpha\, E_\text{PT2}
This extrapolation is done for all the requested states, and excitation
energies are printed as energy differences between the extrapolated
energies of the excited states and the extrapolated energy of the ground
state.
The extrapolations are given considering the 2 last points, the 3 last points, ...,
the 7 last points. The extrapolated value should be chosen such that the extrpolated
value is stable with the number of points.
EZFIO parameters
----------------
.. option:: energy
Calculated Selected |FCI| energy
.. option:: energy_pt2
Calculated |FCI| energy + |PT2|
Providers
---------
.. c:var:: initialize_pt2_e0_denominator
.. code:: text
logical :: initialize_pt2_e0_denominator
File: :file:`energy.irp.f`
If true, initialize pt2_E0_denominator
.. c:var:: pt2_cw
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_e0_denominator
.. code:: text
double precision, allocatable :: pt2_e0_denominator (N_states)
File: :file:`energy.irp.f`
E0 in the denominator of the PT2
.. c:var:: pt2_f
.. code:: text
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_j
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: pt2_r (N_det_generators)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_mindetinfirstteeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_tasks
.. code:: text
integer :: pt2_n_tasks
File: :file:`pt2_stoch_routines.irp.f`
Number of parallel tasks for the Monte Carlo
.. c:var:: pt2_n_tasks_max
.. code:: text
integer, allocatable :: pt2_f (N_det_generators)
integer :: pt2_n_tasks_max
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_n_teeth
.. code:: text
integer :: pt2_n_teeth
integer :: pt2_mindetinfirstteeth
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_r
.. code:: text
integer, allocatable :: pt2_j (N_det_generators)
integer, allocatable :: pt2_r (N_det_generators)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_stoch_istate
.. code:: text
integer :: pt2_stoch_istate
File: :file:`pt2_stoch_routines.irp.f`
State for stochatsic PT2
.. c:var:: pt2_u
.. code:: text
double precision, allocatable :: pt2_u (N_det_generators)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_u_0
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_w
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
.. c:var:: pt2_w_t
.. code:: text
double precision, allocatable :: pt2_w (N_det_generators)
double precision, allocatable :: pt2_cw (0:N_det_generators)
double precision :: pt2_w_t
double precision :: pt2_u_0
integer, allocatable :: pt2_n_0 (pt2_N_teeth+1)
File: :file:`pt2_stoch_routines.irp.f`
Subroutines / functions
-----------------------
.. c:function:: add_to_selection_buffer
.. code:: text
subroutine add_to_selection_buffer(b, det, val)
File: :file:`selection_buffer.irp.f`
.. c:function:: bitstring_to_list_in_selection
.. code:: text
subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
File: :file:`selection.irp.f`
Gives the inidices(+1) of the bits set to 1 in the bit string
.. c:function:: create_selection_buffer
.. code:: text
subroutine create_selection_buffer(N, siz_, res)
File: :file:`selection_buffer.irp.f`
.. c:function:: delete_selection_buffer
.. code:: text
subroutine delete_selection_buffer(b)
File: :file:`selection_buffer.irp.f`
.. c:function:: fci
.. code:: text
subroutine fci
File: :file:`fci.irp.f`
Selected Full Configuration Interaction.
.. c:function:: fill_buffer_double
.. code:: text
subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
File: :file:`selection.irp.f`
.. c:function:: get_d0
.. code:: text
subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_d1
.. code:: text
subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_d2
.. code:: text
subroutine get_d2(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m0
.. code:: text
subroutine get_m0(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m1
.. code:: text
subroutine get_m1(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_m2
.. code:: text
subroutine get_m2(gen, phasemask, bannedOrb, vect, mask, h, p, sp, coefs)
File: :file:`selection.irp.f`
.. c:function:: get_mask_phase
.. code:: text
subroutine get_mask_phase(det1, pm, Nint)
File: :file:`selection.irp.f`
.. c:function:: get_phase_bi
.. code:: text
double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
File: :file:`selection.irp.f`
.. c:function:: make_selection_buffer_s2
.. code:: text
subroutine make_selection_buffer_s2(b)
File: :file:`selection_buffer.irp.f`
.. c:function:: merge_selection_buffers
.. code:: text
subroutine merge_selection_buffers(b1, b2)
File: :file:`selection_buffer.irp.f`
Merges the selection buffers b1 and b2 into b2
.. c:function:: past_d1
.. code:: text
subroutine past_d1(bannedOrb, p)
File: :file:`selection.irp.f`
.. c:function:: past_d2
.. code:: text
subroutine past_d2(banned, p, sp)
File: :file:`selection.irp.f`
.. c:function:: pt2
.. code:: text
subroutine pt2
File: :file:`pt2.irp.f`
Second order perturbative correction to the wave function contained in the EZFIO directory.
.. c:function:: pt2_collector
.. code:: text
subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, variance, norm)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: pt2_find_sample
.. code:: text
integer function pt2_find_sample(v, w)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: pt2_find_sample_lr
.. code:: text
integer function pt2_find_sample_lr(v, w, l_in, r_in)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: pt2_slave_inproc
.. code:: text
subroutine pt2_slave_inproc(i)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: pull_pt2_results
.. code:: text
subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks)
File: :file:`run_pt2_slave.irp.f`
.. c:function:: pull_selection_results
.. code:: text
subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det, N, task_id, ntask)
File: :file:`run_selection_slave.irp.f`
.. c:function:: push_pt2_results
.. code:: text
subroutine push_pt2_results(zmq_socket_push, index, pt2, variance, norm, task_id, n_tasks)
File: :file:`run_pt2_slave.irp.f`
.. c:function:: push_selection_results
.. code:: text
subroutine push_selection_results(zmq_socket_push, pt2, variance, norm, b, task_id, ntask)
File: :file:`run_selection_slave.irp.f`
.. c:function:: run_pt2_slave
.. code:: text
subroutine run_pt2_slave(thread,iproc,energy)
File: :file:`run_pt2_slave.irp.f`
.. c:function:: run_selection_slave
.. code:: text
subroutine run_selection_slave(thread,iproc,energy)
File: :file:`run_selection_slave.irp.f`
.. c:function:: select_connected
.. code:: text
subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
File: :file:`selection.irp.f`
.. c:function:: select_singles_and_doubles
.. code:: text
subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,buf,subset,csubset)
File: :file:`selection.irp.f`
WARNING /!\ : It is assumed that the generators and selectors are psi_det_sorted
.. c:function:: selection_collector
.. code:: text
subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
File: :file:`zmq_selection.irp.f`
.. c:function:: selection_slave_inproc
.. code:: text
subroutine selection_slave_inproc(i)
File: :file:`zmq_selection.irp.f`
.. c:function:: sort_selection_buffer
.. code:: text
subroutine sort_selection_buffer(b)
File: :file:`selection_buffer.irp.f`
.. c:function:: splash_pq
.. code:: text
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
File: :file:`selection.irp.f`
.. c:function:: spot_isinwf
.. code:: text
subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting)
File: :file:`selection.irp.f`
.. c:function:: testteethbuilding
.. code:: text
logical function testTeethBuilding(minF, N)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: zmq_pt2
.. code:: text
subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm)
File: :file:`pt2_stoch_routines.irp.f`
.. c:function:: zmq_selection
.. code:: text
subroutine ZMQ_selection(N_in, pt2, variance, norm)
File: :file:`zmq_selection.irp.f`

19
docs/source/modules/generators_cas.rst
View File

@ -1,19 +0,0 @@
.. _generators_cas:
.. program:: generators_cas
.. default-role:: option
==============
generators_cas
==============
Module defining the generator determinants as those belonging to a |CAS|.
The |MOs| belonging to the |CAS| are those which were set as active with
the :ref:`qp_set_mo_class` command.
This module is intended to be included in the :file:`NEED` file to define
the generators as the |CAS| determinants, which can be useful to define post-CAS approaches (see cassd module for instance).

78
docs/source/modules/generators_full.rst
View File

@ -1,78 +0,0 @@
.. _generators_full:
.. program:: generators_full
.. default-role:: option
===============
generators_full
===============
Module defining the generator determinants as all the determinants of the
variational space.
This module is intended to be included in the :file:`NEED` file to define
a full set of generators.
Providers
---------
.. c:var:: degree_max_generators
.. code:: text
integer :: degree_max_generators
File: :file:`generators.irp.f`
Max degree of excitation (respect to HF) of the generators
.. c:var:: psi_coef_sorted_gen
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_sorted_gen
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_sorted_gen_order
.. code:: text
integer(bit_kind), allocatable :: psi_det_sorted_gen (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_sorted_gen (psi_det_size,N_states)
integer, allocatable :: psi_det_sorted_gen_order (psi_det_size)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant

227
docs/source/modules/hartree_fock.rst
View File

@ -1,227 +0,0 @@
.. _hartree_fock:
.. program:: hartree_fock
.. default-role:: option
============
hartree_fock
============
The Hartree-Fock module performs *Restricted* Hartree-Fock calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The Hartree-Fock in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`hartree_fock fock_matrix_hf.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
# :option:`scf_utils thresh_scf`
# :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
EZFIO parameters
----------------
.. option:: energy
Energy HF
Providers
---------
.. c:var:: ao_bi_elec_integral_alpha
.. code:: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: ao_bi_elec_integral_beta
.. code:: text
double precision, allocatable :: ao_bi_elec_integral_alpha (ao_num,ao_num)
double precision, allocatable :: ao_bi_elec_integral_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: extra_e_contrib_density
.. code:: text
double precision :: extra_e_contrib_density
File: :file:`hf_energy.irp.f`
Extra contribution to the SCF energy coming from the density.
For a Hartree-Fock calculation: extra_e_contrib_density = 0
For a Kohn-Sham or Range-separated Kohn-Sham: the exchange/correlation - trace of the V_xc potential
.. c:var:: fock_matrix_ao_alpha
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: fock_matrix_ao_beta
.. code:: text
double precision, allocatable :: fock_matrix_ao_alpha (ao_num,ao_num)
double precision, allocatable :: fock_matrix_ao_beta (ao_num,ao_num)
File: :file:`fock_matrix_hf.irp.f`
Alpha Fock matrix in AO basis set
.. c:var:: hf_energy
.. code:: text
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`hf_energy.irp.f`
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
.. c:var:: hf_one_electron_energy
.. code:: text
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`hf_energy.irp.f`
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
.. c:var:: hf_two_electron_energy
.. code:: text
double precision :: hf_energy
double precision :: hf_two_electron_energy
double precision :: hf_one_electron_energy
File: :file:`hf_energy.irp.f`
Hartree-Fock energy containing the nuclear repulsion, and its one- and two-body components.
Subroutines / functions
-----------------------
.. c:function:: create_guess
.. code:: text
subroutine create_guess
File: :file:`scf_old.irp.f`
Create a MO guess if no MOs are present in the EZFIO directory
.. c:function:: run
.. code:: text
subroutine run
File: :file:`scf_old.irp.f`
Run SCF calculation
.. c:function:: scf
.. code:: text
subroutine scf
File: :file:`scf_old.irp.f`
Produce `Hartree_Fock` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: hartree_fock.energy optional: mo_basis.mo_coef

114
docs/source/modules/iterations.rst
View File

@ -1,114 +0,0 @@
.. _iterations:
.. program:: iterations
.. default-role:: option
==========
iterations
==========
Module which saves the computed energies for an extrapolation to
the |FCI| limit.
EZFIO parameters
----------------
.. option:: n_iter
Number of saved iterations
Default: 1
.. option:: n_det_iterations
Number of determinants at each iteration
.. option:: energy_iterations
The variational energy at each iteration
.. option:: pt2_iterations
The |PT2| correction at each iteration
Providers
---------
.. c:var:: extrapolated_energy
.. code:: text
double precision, allocatable :: extrapolated_energy (N_iter,N_states)
File: :file:`iterations.irp.f`
Extrapolated energy, using E_var = f(PT2) where PT2=0
.. c:var:: n_iter
.. code:: text
integer :: n_iter
File: :file:`io.irp.f`
number of iterations
Subroutines / functions
-----------------------
.. c:function:: print_extrapolated_energy
.. code:: text
subroutine print_extrapolated_energy(e_,pt2_)
File: :file:`print_extrapolation.irp.f`
Print the extrapolated energy in the output
.. c:function:: print_summary
.. code:: text
subroutine print_summary(e_,pt2_,error_,variance_,norm_)
File: :file:`print_summary.irp.f`
Print the extrapolated energy in the output
.. c:function:: save_iterations
.. code:: text
subroutine save_iterations(e_, pt2_,n_)
File: :file:`iterations.irp.f`
Update the energy in the EZFIO file.

251
docs/source/modules/kohn_sham.rst
View File

@ -1,251 +0,0 @@
.. _kohn_sham:
.. program:: kohn_sham
.. default-role:: option
=========
kohn_sham
=========
The Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals).
The Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`kohn_sham fock_matrix_ks.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
#. :option:`scf_utils thresh_scf`
#. :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
Providers
---------
.. c:var:: ao_potential_alpha_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: ao_potential_beta_xc
.. code:: text
double precision, allocatable :: ao_potential_alpha_xc (ao_num,ao_num)
double precision, allocatable :: ao_potential_beta_xc (ao_num,ao_num)
File: :file:`pot_functionals.irp.f`
.. c:var:: e_correlation_dft
.. code:: text
double precision :: e_correlation_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: e_exchange_dft
.. code:: text
double precision :: e_exchange_dft
File: :file:`pot_functionals.irp.f`
.. c:var:: fock_matrix_alpha_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_beta_no_xc_ao
.. code:: text
double precision, allocatable :: fock_matrix_alpha_no_xc_ao (ao_num,ao_num)
double precision, allocatable :: fock_matrix_beta_no_xc_ao (ao_num,ao_num)
File: :file:`fock_matrix_ks.irp.f`
Mono electronic an Coulomb matrix in ao basis set
.. c:var:: fock_matrix_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: ks_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: one_electron_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: trace_potential_xc
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
.. c:var:: two_electron_energy
.. code:: text
double precision :: ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`ks_enery.irp.f`
Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: check_coherence_functional
.. code:: text
subroutine check_coherence_functional
File: :file:`ks_scf.irp.f`
.. c:function:: srs_ks_cf
.. code:: text
subroutine srs_ks_cf
File: :file:`ks_scf.irp.f`
Produce `Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef

95
docs/source/modules/kohn_sham_rs.rst
View File

@ -1,95 +0,0 @@
.. _kohn_sham_rs:
.. program:: kohn_sham_rs
.. default-role:: option
============
kohn_sham_rs
============
The Range-separated Kohn-Sham module performs *Restricted* Kohn-Sham calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals) where the coulomb interaction is partially treated using exact exchange.
The splitting of the interaction between long- and short-range is determined by the range-separation parameter :option:`ao_two_e_erf_integrals mu_erf`. The long-range part of the interaction is explicitly treated with exact exchange, and the short-range part of the interaction is treated with appropriate DFT functionals.
The Range-separated Kohn-Sham in an SCF and therefore is based on the ``scf_utils`` structure.
It performs the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations
The definition of the Fock matrix is in :file:`kohn_sham_rs fock_matrix_rs_ks.irp.f`
For the keywords related to the |SCF| procedure, see the ``scf_utils`` directory where you will find all options.
The main are:
# :option:`scf_utils thresh_scf`
# :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
EZFIO parameters
----------------
.. option:: energy
Energy range separated hybrid
Providers
---------
.. c:var:: rs_ks_energy
.. code:: text
double precision :: rs_ks_energy
double precision :: two_electron_energy
double precision :: one_electron_energy
double precision :: fock_matrix_energy
double precision :: trace_potential_xc
File: :file:`rs_ks_energy.irp.f`
Range-separated Kohn-Sham energy containing the nuclear repulsion energy, and the various components of this quantity.
Subroutines / functions
-----------------------
.. c:function:: rs_ks_scf
.. code:: text
subroutine rs_ks_scf
File: :file:`rs_ks_scf.irp.f`
Produce `Range_separated_Kohn_Sham` MO orbital output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ output: kohn_sham.energy optional: mo_basis.mo_coef

375
docs/source/modules/mo_basis.rst
View File

@ -1,375 +0,0 @@
.. _mo_basis:
.. program:: mo_basis
.. default-role:: option
========
mo_basis
========
Molecular orbitals are expressed as
.. math::
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
where :math:`\chi_k` are *normalized* atomic basis functions.
The current set of |MOs| has a label `mo_label`.
When the orbitals are modified, the label should also be updated to keep
everything consistent.
When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
is copied in the :file:`save` directory, named by the current `mo_label`. All
this is done with the script named :file:`save_current_mos.sh` in the
:file:`$QP_ROOT/scripts` directory.
EZFIO parameters
----------------
.. option:: mo_tot_num
Total number of |MOs|
.. option:: mo_coef
Coefficient of the i-th |AO| on the j-th |MO|
.. option:: mo_label
Label characterizing the MOS (Local, Canonical, Natural, *etc*)
.. option:: mo_occ
|MO| occupation numbers
.. option:: mo_class
[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
.. option:: ao_md5
MD5 checksum characterizing the |AO| basis set.
Providers
---------
.. c:var:: mo_coef
.. code:: text
double precision, allocatable :: mo_coef (ao_num,mo_tot_num)
File: :file:`mos.irp.f`
Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc)
.. c:var:: mo_coef_begin_iteration
.. code:: text
double precision, allocatable :: mo_coef_begin_iteration (ao_num,mo_tot_num)
File: :file:`track_orb.irp.f`
Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
Usefull to track some orbitals
.. c:var:: mo_coef_in_ao_ortho_basis
.. code:: text
double precision, allocatable :: mo_coef_in_ao_ortho_basis (ao_num,mo_tot_num)
File: :file:`mos.irp.f`
MO coefficients in orthogonalized AO basis
C^(-1).C_mo
.. c:var:: mo_coef_transp
.. code:: text
double precision, allocatable :: mo_coef_transp (mo_tot_num,ao_num)
File: :file:`mos.irp.f`
Molecular orbital coefficients on AO basis set
.. c:var:: mo_label
.. code:: text
character*(64) :: mo_label
File: :file:`mos.irp.f`
Molecular orbital coefficients on AO basis set mo_coef(i,j) = coefficient of the ith ao on the jth mo mo_label : Label characterizing the MOS (local, canonical, natural, etc)
.. c:var:: mo_num
.. code:: text
integer :: mo_num
File: :file:`mos.irp.f`
mo_tot_num without the highest deleted MOs
.. c:var:: mo_occ
.. code:: text
double precision, allocatable :: mo_occ (mo_tot_num)
File: :file:`mos.irp.f`
MO occupation numbers
.. c:var:: mo_tot_num
.. code:: text
integer :: mo_tot_num
File: :file:`mos.irp.f`
Number of MOs
Subroutines / functions
-----------------------
.. c:function:: ao_ortho_cano_to_ao
.. code:: text
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
File: :file:`mos.irp.f`
Transform A from the AO basis to the orthogonal AO basis
C^(-1).A_ao.Ct^(-1)
.. c:function:: ao_to_mo
.. code:: text
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
File: :file:`mos.irp.f`
Transform A from the AO basis to the MO basis
Ct.A_ao.C
.. c:function:: give_all_mos_and_grad_and_lapl_at_r
.. code:: text
subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_lapl_array)
File: :file:`mos_in_r.irp.f`
.. c:function:: give_all_mos_and_grad_at_r
.. code:: text
subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
File: :file:`mos_in_r.irp.f`
.. c:function:: give_all_mos_at_r
.. code:: text
subroutine give_all_mos_at_r(r,mos_array)
File: :file:`mos_in_r.irp.f`
.. c:function:: initialize_mo_coef_begin_iteration
.. code:: text
subroutine initialize_mo_coef_begin_iteration
File: :file:`track_orb.irp.f`
Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
.. c:function:: mix_mo_jk
.. code:: text
subroutine mix_mo_jk(j,k)
File: :file:`mos.irp.f`
Rotates the jth MO with the kth MO to give two new MO's that are
'+' = 1/sqrt(2) (|j> + |k>)
'-' = 1/sqrt(2) (|j> - |k>)
by convention, the '+' MO is in the lower index (min(j,k)) by convention, the '-' MO is in the larger index (max(j,k))
.. c:function:: mo_as_eigvectors_of_mo_matrix
.. code:: text
subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign,output)
File: :file:`utils.irp.f`
.. c:function:: mo_as_svd_vectors_of_mo_matrix
.. code:: text
subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label)
File: :file:`utils.irp.f`
.. c:function:: mo_as_svd_vectors_of_mo_matrix_eig
.. code:: text
subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
File: :file:`utils.irp.f`
.. c:function:: reorder_active_orb
.. code:: text
subroutine reorder_active_orb
File: :file:`track_orb.irp.f`
routines that takes the current :c:data:`mo_coef` and reorder the active orbitals (see :c:data:`list_act` and :c:data:`n_act_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
.. c:function:: save_mos
.. code:: text
subroutine save_mos
File: :file:`utils.irp.f`
.. c:function:: save_mos_truncated
.. code:: text
subroutine save_mos_truncated(n)
File: :file:`utils.irp.f`

87
docs/source/modules/mo_guess.rst
View File

@ -1,87 +0,0 @@
.. _mo_guess:
.. program:: mo_guess
.. default-role:: option
========
mo_guess
========
Guess for |MOs|.
Providers
---------
.. c:var:: ao_ortho_canonical_nucl_elec_integral
.. code:: text
double precision, allocatable :: ao_ortho_canonical_nucl_elec_integral (mo_tot_num,mo_tot_num)
File: :file:`pot_mo_ortho_canonical_ints.irp.f`
.. c:var:: ao_ortho_lowdin_coef
.. code:: text
double precision, allocatable :: ao_ortho_lowdin_coef (ao_num,ao_num)
File: :file:`mo_ortho_lowdin.irp.f`
matrix of the coefficients of the mos generated by the orthonormalization by the S^{-1/2} canonical transformation of the aos ao_ortho_lowdin_coef(i,j) = coefficient of the ith ao on the jth ao_ortho_lowdin orbital
.. c:var:: ao_ortho_lowdin_nucl_elec_integral
.. code:: text
double precision, allocatable :: ao_ortho_lowdin_nucl_elec_integral (mo_tot_num,mo_tot_num)
File: :file:`pot_mo_ortho_lowdin_ints.irp.f`
.. c:var:: ao_ortho_lowdin_overlap
.. code:: text
double precision, allocatable :: ao_ortho_lowdin_overlap (ao_num,ao_num)
File: :file:`mo_ortho_lowdin.irp.f`
overlap matrix of the ao_ortho_lowdin supposed to be the Identity
Subroutines / functions
-----------------------
.. c:function:: hcore_guess
.. code:: text
subroutine hcore_guess
File: :file:`h_core_guess_routine.irp.f`
Produce `H_core` MO orbital

292
docs/source/modules/mo_one_e_integrals.rst
View File

@ -1,292 +0,0 @@
.. _mo_one_e_integrals:
.. program:: mo_one_e_integrals
.. default-role:: option
==================
mo_one_e_integrals
==================
All the one-electron integrals in |MO| basis are defined here.
The most important providers for usual quantum-chemistry calculation are:
* `mo_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
* `mo_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
* `mo_mono_elec_integral` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
EZFIO parameters
----------------
.. option:: integral_nuclear
Nucleus-electron integrals in |MO| basis set
.. option:: integral_kinetic
Kinetic energy integrals in |MO| basis set
.. option:: integral_pseudo
Pseudopotential integrals in |MO| basis set
.. option:: disk_access_mo_one_integrals
Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: mo_dipole_x
.. code:: text
double precision, allocatable :: mo_dipole_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
.. c:var:: mo_dipole_y
.. code:: text
double precision, allocatable :: mo_dipole_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
.. c:var:: mo_dipole_z
.. code:: text
double precision, allocatable :: mo_dipole_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_dipole_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x MO_j array of the integrals of MO_i * y MO_j array of the integrals of MO_i * z MO_j
.. c:var:: mo_kinetic_integral
.. code:: text
double precision, allocatable :: mo_kinetic_integral (mo_tot_num,mo_tot_num)
File: :file:`kin_mo_ints.irp.f`
Kinetic energy integrals in the MO basis
.. c:var:: mo_mono_elec_integral
.. code:: text
double precision, allocatable :: mo_mono_elec_integral (mo_tot_num,mo_tot_num)
File: :file:`mo_mono_ints.irp.f`
array of the mono electronic hamiltonian on the MOs basis : sum of the kinetic and nuclear electronic potential (and pseudo potential if needed)
.. c:var:: mo_nucl_elec_integral
.. code:: text
double precision, allocatable :: mo_nucl_elec_integral (mo_tot_num,mo_tot_num)
File: :file:`pot_mo_ints.irp.f`
interaction nuclear electron on the MO basis
.. c:var:: mo_nucl_elec_integral_per_atom
.. code:: text
double precision, allocatable :: mo_nucl_elec_integral_per_atom (mo_tot_num,mo_tot_num,nucl_num)
File: :file:`pot_mo_ints.irp.f`
mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)> where Rk is the geometry of the kth atom
.. c:var:: mo_overlap
.. code:: text
double precision, allocatable :: mo_overlap (mo_tot_num,mo_tot_num)
File: :file:`mo_overlap.irp.f`
.. c:var:: mo_pseudo_integral
.. code:: text
double precision, allocatable :: mo_pseudo_integral (mo_tot_num,mo_tot_num)
File: :file:`pot_mo_pseudo_ints.irp.f`
interaction nuclear electron on the MO basis
.. c:var:: mo_spread_x
.. code:: text
double precision, allocatable :: mo_spread_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
.. c:var:: mo_spread_y
.. code:: text
double precision, allocatable :: mo_spread_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
.. c:var:: mo_spread_z
.. code:: text
double precision, allocatable :: mo_spread_x (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_y (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_spread_z (mo_tot_num,mo_tot_num)
File: :file:`spread_dipole_mo.irp.f`
array of the integrals of MO_i * x^2 MO_j array of the integrals of MO_i * y^2 MO_j array of the integrals of MO_i * z^2 MO_j
.. c:var:: read_mo_one_integrals
.. code:: text
logical :: read_mo_one_integrals
logical :: write_mo_one_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_mo_integrals
.. c:var:: s_mo_coef
.. code:: text
double precision, allocatable :: s_mo_coef (ao_num,mo_tot_num)
File: :file:`ao_to_mo.irp.f`
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
.. c:var:: write_mo_one_integrals
.. code:: text
logical :: read_mo_one_integrals
logical :: write_mo_one_integrals
File: :file:`read_write.irp.f`
One level of abstraction for disk_access_mo_integrals
Subroutines / functions
-----------------------
.. c:function:: mo_to_ao
.. code:: text
subroutine mo_to_ao(A_mo,LDA_mo,A_ao,LDA_ao)
File: :file:`ao_to_mo.irp.f`
Transform A from the MO basis to the AO basis
(S.C).A_mo.(S.C)t
.. c:function:: orthonormalize_mos
.. code:: text
subroutine orthonormalize_mos
File: :file:`orthonormalize.irp.f`

512
docs/source/modules/mo_two_e_erf_integrals.rst
View File

@ -1,512 +0,0 @@
.. _mo_two_e_erf_integrals:
.. program:: mo_two_e_erf_integrals
.. default-role:: option
======================
mo_two_e_erf_integrals
======================
Here, all two-electron integrals (:math:`erf({\mu}_{erf} * r_{12})/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
The range separation parameter :math:`{\mu}_{erf}` is the variable :option:`ao_two_e_erf_integrals mu_erf`.
To fetch an |MO| integral, use
`get_mo_bielec_integral_erf(i,j,k,l,mo_integrals_map_erf)`
The conventions are:
* For |MO| integrals : <ij|kl> = <12|12>
Be aware that it might not be the same conventions for |MO| and |AO| integrals.
EZFIO parameters
----------------
.. option:: disk_access_mo_integrals_erf
Read/Write MO integrals with the long range interaction from/to disk [ Write | Read | None ]
Default: None
Providers
---------
.. c:var:: core_energy_erf
.. code:: text
double precision :: core_energy_erf
File: :file:`core_quantities_erf.irp.f`
energy from the core : contains all core-core contributionswith the erf interaction
.. c:var:: core_fock_operator_erf
.. code:: text
double precision, allocatable :: core_fock_operator_erf (mo_tot_num,mo_tot_num)
File: :file:`core_quantities_erf.irp.f`
this is the contribution to the Fock operator from the core electrons with the erf interaction
.. c:var:: insert_into_mo_integrals_erf_map
.. code:: text
subroutine insert_into_mo_integrals_erf_map(n_integrals, &
buffer_i, buffer_values, thr)
File: :file:`map_integrals_erf.irp.f`
Create new entry into MO map, or accumulate in an existing entry
.. c:var:: int_erf_3_index
.. code:: text
double precision, allocatable :: int_erf_3_index (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: int_erf_3_index_exc (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`ints_erf_3_index.irp.f`
int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
.. c:var:: int_erf_3_index_exc
.. code:: text
double precision, allocatable :: int_erf_3_index (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: int_erf_3_index_exc (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`ints_erf_3_index.irp.f`
int_erf_3_index(i,j) = <ij|ij> = (ii|jj) with the erf interaction
int_erf_3_index_exc(i,j) = <ij|ji> = (ij|ij) with the erf interaction
.. c:var:: mo_bielec_integrals_erf_in_map
.. code:: text
logical :: mo_bielec_integrals_erf_in_map
File: :file:`mo_bi_integrals_erf.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_integrals_erf_cache
.. code:: text
double precision, allocatable :: mo_integrals_erf_cache (0:64*64*64*64)
File: :file:`map_integrals_erf.irp.f`
Cache of MO integrals for fast access
.. c:var:: mo_integrals_erf_cache_max
.. code:: text
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
File: :file:`map_integrals_erf.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_erf_cache_min
.. code:: text
integer :: mo_integrals_erf_cache_min
integer :: mo_integrals_erf_cache_max
File: :file:`map_integrals_erf.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_erf_map
.. code:: text
type(map_type) :: mo_integrals_erf_map
File: :file:`map_integrals_erf.irp.f`
MO integrals
.. c:var:: mo_two_e_int_erf_jj
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_int_erf_jj_anti
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_int_erf_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_int_erf_jj_exchange
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_int_erf_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_two_e_int_erf_jj_from_ao
.. code:: text
double precision, allocatable :: mo_two_e_int_erf_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_two_e_int_erf_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals_erf.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: read_mo_integrals_erf
.. code:: text
logical :: read_mo_integrals_erf
logical :: write_mo_integrals_erf
File: :file:`read_write_erf.irp.f`
Flag to read or write the |MO| erf integrals
.. c:var:: write_mo_integrals_erf
.. code:: text
logical :: read_mo_integrals_erf
logical :: write_mo_integrals_erf
File: :file:`read_write_erf.irp.f`
Flag to read or write the |MO| erf integrals
Subroutines / functions
-----------------------
.. c:function:: add_integrals_to_map_erf
.. code:: text
subroutine add_integrals_to_map_erf(mask_ijkl)
File: :file:`mo_bi_integrals_erf.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: clear_mo_erf_map
.. code:: text
subroutine clear_mo_erf_map
File: :file:`mo_bi_integrals_erf.irp.f`
Frees the memory of the MO map
.. c:function:: get_mo_bielec_integral_erf
.. code:: text
double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
File: :file:`map_integrals_erf.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: get_mo_bielec_integrals_erf
.. code:: text
subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) erf(mu_erf * r12) /r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_erf_ij
.. code:: text
subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
File: :file:`map_integrals_erf.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed.
.. c:function:: get_mo_erf_map_size
.. code:: text
integer*8 function get_mo_erf_map_size()
File: :file:`map_integrals_erf.irp.f`
Return the number of elements in the MO map
.. c:function:: load_mo_integrals_erf
.. code:: text
integer function load_mo_integrals_erf(filename)
File: :file:`map_integrals_erf.irp.f`
Read from disk the $ao integrals
.. c:function:: mo_bielec_integral_erf
.. code:: text
double precision function mo_bielec_integral_erf(i,j,k,l)
File: :file:`map_integrals_erf.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: mo_bielec_integrals_erf_index
.. code:: text
subroutine mo_bielec_integrals_erf_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals_erf.irp.f`
Computes an unique index for i,j,k,l integrals
.. c:function:: provide_all_mo_integrals_erf
.. code:: text
subroutine provide_all_mo_integrals_erf
File: :file:`mo_bi_integrals_erf.irp.f`
.. c:function:: save_erf_bi_elec_integrals_mo
.. code:: text
subroutine save_erf_bi_elec_integrals_mo
File: :file:`routines_save_integrals_erf.irp.f`
.. c:function:: save_erf_bielec_ints_mo_into_ints_mo
.. code:: text
subroutine save_erf_bielec_ints_mo_into_ints_mo
File: :file:`routines_save_integrals_erf.irp.f`

618
docs/source/modules/mo_two_e_integrals.rst
View File

@ -1,618 +0,0 @@
.. _mo_two_e_integrals:
.. program:: mo_two_e_integrals
.. default-role:: option
==================
mo_two_e_integrals
==================
Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
As they have 4 indices and many are zero, they are stored in a map, as defined
in :file:`Utils/map_module.f90`.
To fetch an |AO| integral, use the
`get_ao_bielec_integral(i,j,k,l,ao_integrals_map)` function, and
to fetch an |MO| integral, use
`get_mo_bielec_integral(i,j,k,l,mo_integrals_map)` or
`mo_bielec_integral(i,j,k,l)`.
The conventions are:
* For |AO| integrals : (ik|jl) = (11|22)
* For |MO| integrals : <ij|kl> = <12|12>
EZFIO parameters
----------------
.. option:: disk_access_mo_integrals
Read/Write |MO| integrals from/to disk [ Write | Read | None ]
Default: None
.. option:: mo_integrals_threshold
If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
Default: 1.e-15
.. option:: no_vvvv_integrals
If `True`, computes all integrals except for the integrals having 4 virtual indices
Default: False
.. option:: no_ivvv_integrals
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
Default: False
.. option:: no_vvv_integrals
Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
Default: False
Providers
---------
.. c:var:: big_array_coulomb_integrals
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
.. c:var:: big_array_exchange_integrals
.. code:: text
double precision, allocatable :: big_array_coulomb_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
double precision, allocatable :: big_array_exchange_integrals (mo_tot_num,mo_tot_num,mo_tot_num)
File: :file:`integrals_3_index.irp.f`
big_array_coulomb_integrals(i,j) = <ij|ij> = (ii|jj)
big_array_exchange_integrals(i,j) = <ij|ji> = (ij|ij)
.. c:var:: core_energy
.. code:: text
double precision :: core_energy
File: :file:`core_quantities.irp.f`
energy from the core : contains all core-core contributions
.. c:var:: core_fock_operator
.. code:: text
double precision, allocatable :: core_fock_operator (mo_tot_num,mo_tot_num)
File: :file:`core_quantities.irp.f`
this is the contribution to the Fock operator from the core electrons
.. c:var:: insert_into_mo_integrals_map
.. code:: text
subroutine insert_into_mo_integrals_map(n_integrals, &
buffer_i, buffer_values, thr)
File: :file:`map_integrals.irp.f`
Create new entry into MO map, or accumulate in an existing entry
.. c:var:: mo_bielec_integral_jj
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj_anti
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj_exchange
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj(i,j) = J_ij mo_bielec_integral_jj_exchange(i,j) = K_ij mo_bielec_integral_jj_anti(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_jj_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_jj_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_jj_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_jj_from_ao(i,j) = J_ij mo_bielec_integral_jj_exchange_from_ao(i,j) = J_ij mo_bielec_integral_jj_anti_from_ao(i,j) = J_ij - K_ij
.. c:var:: mo_bielec_integral_vv_anti_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integral_vv_exchange_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integral_vv_from_ao
.. code:: text
double precision, allocatable :: mo_bielec_integral_vv_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_exchange_from_ao (mo_tot_num,mo_tot_num)
double precision, allocatable :: mo_bielec_integral_vv_anti_from_ao (mo_tot_num,mo_tot_num)
File: :file:`mo_bi_integrals.irp.f`
mo_bielec_integral_vv_from_ao(i,j) = J_ij mo_bielec_integral_vv_exchange_from_ao(i,j) = J_ij mo_bielec_integral_vv_anti_from_ao(i,j) = J_ij - K_ij but only for the virtual orbitals
.. c:var:: mo_bielec_integrals_in_map
.. code:: text
logical :: mo_bielec_integrals_in_map
File: :file:`mo_bi_integrals.irp.f`
If True, the map of MO bielectronic integrals is provided
.. c:var:: mo_integrals_cache
.. code:: text
double precision, allocatable :: mo_integrals_cache (0_8:128_8*128_8*128_8*128_8)
File: :file:`map_integrals.irp.f`
Cache of MO integrals for fast access
.. c:var:: mo_integrals_cache_max
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_max_8
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_min
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_cache_min_8
.. code:: text
integer*4 :: mo_integrals_cache_min
integer*4 :: mo_integrals_cache_max
integer*8 :: mo_integrals_cache_min_8
integer*8 :: mo_integrals_cache_max_8
File: :file:`map_integrals.irp.f`
Min and max values of the MOs for which the integrals are in the cache
.. c:var:: mo_integrals_map
.. code:: text
type(map_type) :: mo_integrals_map
File: :file:`map_integrals.irp.f`
MO integrals
.. c:var:: read_mo_integrals
.. code:: text
logical :: read_mo_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
Flag to read or write the |MO| integrals
.. c:var:: write_mo_integrals
.. code:: text
logical :: read_mo_integrals
logical :: write_mo_integrals
File: :file:`read_write.irp.f`
Flag to read or write the |MO| integrals
Subroutines / functions
-----------------------
.. c:function:: add_integrals_to_map
.. code:: text
subroutine add_integrals_to_map(mask_ijkl)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: add_integrals_to_map_no_exit_34
.. code:: text
subroutine add_integrals_to_map_no_exit_34(mask_ijkl)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: add_integrals_to_map_three_indices
.. code:: text
subroutine add_integrals_to_map_three_indices(mask_ijk)
File: :file:`mo_bi_integrals.irp.f`
Adds integrals to tha MO map according to some bitmask
.. c:function:: clear_mo_map
.. code:: text
subroutine clear_mo_map
File: :file:`mo_bi_integrals.irp.f`
Frees the memory of the MO map
.. c:function:: dump_mo_integrals
.. code:: text
subroutine dump_mo_integrals(filename)
File: :file:`map_integrals.irp.f`
Save to disk the |MO| integrals
.. c:function:: get_mo_bielec_integral
.. code:: text
double precision function get_mo_bielec_integral(i,j,k,l,map)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: get_mo_bielec_integrals
.. code:: text
subroutine get_mo_bielec_integrals(j,k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i for j,k,l fixed.
.. c:function:: get_mo_bielec_integrals_coulomb_ii
.. code:: text
subroutine get_mo_bielec_integrals_coulomb_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|li> k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_exch_ii
.. code:: text
subroutine get_mo_bielec_integrals_exch_ii(k,l,sze,out_val,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ki|il> k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1) for k,l fixed.
.. c:function:: get_mo_bielec_integrals_i1j1
.. code:: text
subroutine get_mo_bielec_integrals_i1j1(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ik|jl> in the MO basis, all i(1)j(1) 1/r12 k(2)l(2) i, j for k,l fixed.
.. c:function:: get_mo_bielec_integrals_ij
.. code:: text
subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
File: :file:`map_integrals.irp.f`
Returns multiple integrals <ij|kl> in the MO basis, all i(1)j(2) 1/r12 k(1)l(2) i, j for k,l fixed.
.. c:function:: get_mo_map_size
.. code:: text
integer*8 function get_mo_map_size()
File: :file:`map_integrals.irp.f`
Return the number of elements in the MO map
.. c:function:: load_mo_integrals
.. code:: text
integer function load_mo_integrals(filename)
File: :file:`map_integrals.irp.f`
Read from disk the |MO| integrals
.. c:function:: mo_bielec_integral
.. code:: text
double precision function mo_bielec_integral(i,j,k,l)
File: :file:`map_integrals.irp.f`
Returns one integral <ij|kl> in the MO basis
.. c:function:: mo_bielec_integrals_index
.. code:: text
subroutine mo_bielec_integrals_index(i,j,k,l,i1)
File: :file:`mo_bi_integrals.irp.f`
Computes an unique index for i,j,k,l integrals

130
docs/source/modules/mpi.rst
View File

@ -1,130 +0,0 @@
.. _mpi:
.. program:: mpi
.. default-role:: option
===
mpi
===
Contains all the functions and providers for parallelization with |MPI|.
Providers
---------
.. c:var:: mpi_initialized
.. code:: text
logical :: mpi_initialized
File: :file:`mpi.irp.f`
Always true. Initialized MPI
.. c:var:: mpi_master
.. code:: text
logical :: mpi_master
File: :file:`mpi.irp.f`
If true, rank is zero
.. c:var:: mpi_rank
.. code:: text
integer :: mpi_rank
integer :: mpi_size
File: :file:`mpi.irp.f`
Rank of MPI process and number of MPI processes
.. c:var:: mpi_size
.. code:: text
integer :: mpi_rank
integer :: mpi_size
File: :file:`mpi.irp.f`
Rank of MPI process and number of MPI processes
Subroutines / functions
-----------------------
.. c:function:: broadcast_chunks_double
.. code:: text
subroutine broadcast_chunks_double(A, LDA)
File: :file:`mpi.irp.f_template_97`
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer
.. code:: text
subroutine broadcast_chunks_integer(A, LDA)
File: :file:`mpi.irp.f_template_97`
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer8
.. code:: text
subroutine broadcast_chunks_integer8(A, LDA)
File: :file:`mpi.irp.f_template_97`
Broadcast with chunks of ~2GB
.. c:function:: mpi_print
.. code:: text
subroutine mpi_print(string)
File: :file:`mpi.irp.f`
Print string to stdout if the MPI rank is zero.

351
docs/source/modules/nuclei.rst
View File

@ -1,351 +0,0 @@
.. _nuclei:
.. program:: nuclei
.. default-role:: option
======
nuclei
======
This module contains data relative to the nuclei (coordinates, charge,
nuclear repulsion energy, etc).
The coordinates are expressed in atomic units.
EZFIO parameters
----------------
.. option:: nucl_num
Number of nuclei
.. option:: nucl_label
Nuclear labels
.. option:: nucl_charge
Nuclear charges
.. option:: nucl_coord
Nuclear coordinates in the format (:, {x,y,z})
.. option:: disk_access_nuclear_repulsion
Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
Default: None
.. option:: nuclear_repulsion
Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
Providers
---------
.. c:var:: center_of_mass
.. code:: text
double precision, allocatable :: center_of_mass (3)
File: :file:`nuclei.irp.f`
Center of mass of the molecule
.. c:var:: element_mass
.. code:: text
character*(4), allocatable :: element_name (0:127)
double precision, allocatable :: element_mass (0:127)
File: :file:`nuclei.irp.f`
Array of the name of element, sorted by nuclear charge (integer)
.. c:var:: element_name
.. code:: text
character*(4), allocatable :: element_name (0:127)
double precision, allocatable :: element_mass (0:127)
File: :file:`nuclei.irp.f`
Array of the name of element, sorted by nuclear charge (integer)
.. c:var:: inertia_tensor
.. code:: text
double precision, allocatable :: inertia_tensor (3,3)
File: :file:`inertia.irp.f`
Inertia tensor
.. c:var:: inertia_tensor_eigenvalues
.. code:: text
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
double precision, allocatable :: inertia_tensor_eigenvalues (3)
File: :file:`inertia.irp.f`
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
.. c:var:: inertia_tensor_eigenvectors
.. code:: text
double precision, allocatable :: inertia_tensor_eigenvectors (3,3)
double precision, allocatable :: inertia_tensor_eigenvalues (3)
File: :file:`inertia.irp.f`
Eigenvectors/eigenvalues of the inertia_tensor. Used to find normal orientation.
.. c:var:: nucl_coord
.. code:: text
double precision, allocatable :: nucl_coord (nucl_num,3)
File: :file:`nuclei.irp.f`
Nuclear coordinates in the format (:, {x,y,z})
.. c:var:: nucl_coord_transp
.. code:: text
double precision, allocatable :: nucl_coord_transp (3,nucl_num)
File: :file:`nuclei.irp.f`
Transposed array of nucl_coord
.. c:var:: nucl_dist
.. code:: text
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
.. c:var:: nucl_dist_2
.. code:: text
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
.. c:var:: nucl_dist_inv
.. code:: text
double precision, allocatable :: nucl_dist_inv (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
Inverse of the distance between nucleus I and nucleus J
.. c:var:: nucl_dist_vec_x
.. code:: text
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
.. c:var:: nucl_dist_vec_y
.. code:: text
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
.. c:var:: nucl_dist_vec_z
.. code:: text
double precision, allocatable :: nucl_dist_2 (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_x (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_y (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist_vec_z (nucl_num,nucl_num)
double precision, allocatable :: nucl_dist (nucl_num,nucl_num)
File: :file:`nuclei.irp.f`
nucl_dist : Nucleus-nucleus distances nucl_dist_2 : Nucleus-nucleus distances squared nucl_dist_vec : Nucleus-nucleus distances vectors
.. c:var:: nuclear_repulsion
.. code:: text
double precision :: nuclear_repulsion
File: :file:`nuclei.irp.f`
Nuclear repulsion energy
.. c:var:: slater_bragg_radii
.. code:: text
double precision, allocatable :: slater_bragg_radii (100)
File: :file:`atomic_radii.irp.f`
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
.. c:var:: slater_bragg_radii_per_atom
.. code:: text
double precision, allocatable :: slater_bragg_radii_per_atom (nucl_num)
File: :file:`atomic_radii.irp.f`
.. c:var:: slater_bragg_radii_per_atom_ua
.. code:: text
double precision, allocatable :: slater_bragg_radii_per_atom_ua (nucl_num)
File: :file:`atomic_radii.irp.f`
.. c:var:: slater_bragg_radii_ua
.. code:: text
double precision, allocatable :: slater_bragg_radii_ua (100)
File: :file:`atomic_radii.irp.f`
.. c:var:: slater_bragg_type_inter_distance
.. code:: text
double precision, allocatable :: slater_bragg_type_inter_distance (nucl_num,nucl_num)
File: :file:`atomic_radii.irp.f`
.. c:var:: slater_bragg_type_inter_distance_ua
.. code:: text
double precision, allocatable :: slater_bragg_type_inter_distance_ua (nucl_num,nucl_num)
File: :file:`atomic_radii.irp.f`

620
docs/source/modules/perturbation.rst
View File

@ -1,620 +0,0 @@
.. _perturbation:
.. program:: perturbation
.. default-role:: option
============
perturbation
============
All subroutines in ``*.irp.f`` starting with `pt2_` in the current directory are
perturbation computed using the routine `i_H_psi`. Other cases are not allowed.
The arguments of the `pt2_` are always:
.. code-block:: fortran
subroutine pt2_...( &
psi_ref, &
psi_ref_coefs, &
E_refs, &
det_pert, &
c_pert, &
e_2_pert, &
H_pert_diag, &
Nint, &
Ndet, &
N_st )
integer , intent(in) :: Nint,Ndet,N_st
integer(bit_kind), intent(in) :: psi_ref(Nint,2,Ndet)
double precision , intent(in) :: psi_ref_coefs(Ndet,N_st)
double precision , intent(in) :: E_refs(N_st)
integer(bit_kind), intent(in) :: det_pert(Nint,2)
double precision , intent(out) :: c_pert(N_st),e_2_pert(N_st),H_pert_diag
`psi_ref`
bitstring of the determinants present in the various `N_st` states
`psi_ref_coefs`
coefficients of the determinants on the various `N_st` states
`E_refs`
Energy of the various `N_st` states
`det_pert`
Perturber determinant
`c_pert`
Perturbative coefficients for the various states
`e_2_pert`
Perturbative energetic contribution for the various states
`H_pert_diag`
Diagonal |H| matrix element of the perturber
`Nint`
Should be equal to `N_int`
`Ndet`
Number of determinants `i` in |Psi| on which we apply <det_pert | |H| | `i`>
`N_st`
Number of states
EZFIO parameters
----------------
.. option:: do_pt2
If `True`, compute the |PT2| contribution
Default: True
.. option:: pt2_max
The selection process stops when the largest |PT2| (for all the state) is lower
than `pt2_max` in absolute value
Default: 0.0001
.. option:: pt2_relative_error
Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error`
Default: 0.005
.. option:: correlation_energy_ratio_max
The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules).
Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`.
Default: 1.00
.. option:: h0_type
Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
Default: EN
Providers
---------
.. c:var:: fill_h_apply_buffer_selection
.. code:: text
subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,coef_pert_buffer, &
N_st,Nint,iproc,select_max_out)
File: :file:`selection.irp.f`
Fill the H_apply buffer with determiants for the selection
.. c:var:: max_exc_pert
.. code:: text
integer :: max_exc_pert
File: :file:`exc_max.irp.f`
.. c:var:: selection_criterion
.. code:: text
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
File: :file:`selection.irp.f`
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_factor
.. code:: text
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
File: :file:`selection.irp.f`
Threshold to select determinants. Set by selection routines.
.. c:var:: selection_criterion_min
.. code:: text
double precision :: selection_criterion
double precision :: selection_criterion_min
double precision :: selection_criterion_factor
File: :file:`selection.irp.f`
Threshold to select determinants. Set by selection routines.
.. c:var:: var_pt2_ratio
.. code:: text
double precision :: var_pt2_ratio
File: :file:`var_pt2_ratio_provider.irp.f`
The selection process stops when the energy ratio variational/(variational+PT2) is equal to var_pt2_ratio
Subroutines / functions
-----------------------
.. c:function:: perturb_buffer_by_mono_dummy
.. code:: text
subroutine perturb_buffer_by_mono_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_epstein_nesbet
.. code:: text
subroutine perturb_buffer_by_mono_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2
.. code:: text
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag
.. code:: text
subroutine perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_h_core
.. code:: text
subroutine perturb_buffer_by_mono_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_moller_plesset
.. code:: text
subroutine perturb_buffer_by_mono_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_moller_plesset_general
.. code:: text
subroutine perturb_buffer_by_mono_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_by_mono_qdpt
.. code:: text
subroutine perturb_buffer_by_mono_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_dummy
.. code:: text
subroutine perturb_buffer_dummy(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``dummy`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_epstein_nesbet
.. code:: text
subroutine perturb_buffer_epstein_nesbet(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_epstein_nesbet_2x2
.. code:: text
subroutine perturb_buffer_epstein_nesbet_2x2(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_epstein_nesbet_2x2_no_ci_diag
.. code:: text
subroutine perturb_buffer_epstein_nesbet_2x2_no_ci_diag(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``epstein_nesbet_2x2_no_ci_diag`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_h_core
.. code:: text
subroutine perturb_buffer_h_core(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_moller_plesset
.. code:: text
subroutine perturb_buffer_moller_plesset(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_moller_plesset_general
.. code:: text
subroutine perturb_buffer_moller_plesset_general(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``moller_plesset_general`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: perturb_buffer_qdpt
.. code:: text
subroutine perturb_buffer_qdpt(i_generator,buffer,buffer_size,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert,sum_norm_pert,sum_H_pert_diag,N_st,Nint,key_mask,fock_diag_tmp,electronic_energy)
File: :file:`perturbation.irp.f_shell_13`
Applly pertubration ``qdpt`` to the buffer of determinants generated in the H_apply routine.
.. c:function:: pt2_dummy
.. code:: text
subroutine pt2_dummy (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
Dummy perturbation to add all connected determinants.
.. c:function:: pt2_epstein_nesbet
.. code:: text
subroutine pt2_epstein_nesbet (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
for the various N_st states.
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
.. c:function:: pt2_epstein_nesbet_2x2
.. code:: text
subroutine pt2_epstein_nesbet_2x2 (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
for the various N_st states.
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.. c:function:: pt2_epstein_nesbet_2x2_no_ci_diag
.. code:: text
subroutine pt2_epstein_nesbet_2x2_no_ci_diag(electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
for the various N_st states.
e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
.. c:function:: pt2_h_core
.. code:: text
subroutine pt2_h_core(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pert_single.irp.f`
compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
for the various N_st states.
c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
.. c:function:: pt2_moller_plesset
.. code:: text
subroutine pt2_moller_plesset (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
for the various n_st states.
c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
.. c:function:: pt2_moller_plesset_general
.. code:: text
subroutine pt2_moller_plesset_general (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
for the various n_st states.
c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
.. c:function:: pt2_qdpt
.. code:: text
subroutine pt2_qdpt (electronic_energy,det_ref,det_pert,fock_diag_tmp,c_pert,e_2_pert,H_pert_diag,Nint,ndet,N_st,minilist,idx_minilist,N_minilist)
File: :file:`pt2_equations.irp.f_template_365`
compute the QDPT first order coefficient and second order energetic contribution
for the various N_st states.
c_pert(i) = <psi(i)|H|det_pert>/( <psi(i)|H|psi(i)> - <det_pert|H|det_pert> )
.. c:function:: remove_small_contributions
.. code:: text
subroutine remove_small_contributions
File: :file:`selection.irp.f`
Remove determinants with small contributions. N_states is assumed to be provided.
.. c:function:: repeat_all_e_corr
.. code:: text
double precision function repeat_all_e_corr(key_in)
File: :file:`pert_sc2.irp.f`

94
docs/source/modules/pseudo.rst
View File

@ -1,94 +0,0 @@
.. _pseudo:
.. program:: pseudo
.. default-role:: option
======
pseudo
======
This module defines the |EZFIO| parameters of the effective core potentials.
EZFIO parameters
----------------
.. option:: nucl_charge_remove
Nuclear charges removed per atom
.. option:: pseudo_klocmax
Maximum value of k for the local component
.. option:: pseudo_n_k
Number of gaussians in the local component
.. option:: pseudo_v_k
Coefficients in the local component
.. option:: pseudo_dz_k
Exponents in the local component
.. option:: pseudo_lmax
Maximum angular momentum
.. option:: pseudo_kmax
Maximum number of functions in the non-local component
.. option:: pseudo_n_kl
Number of functions in the non-local component
.. option:: pseudo_v_kl
Coefficients in the non-local component
.. option:: pseudo_dz_kl
Exponents in the non-local component
.. option:: do_pseudo
If `True`, pseudo-potentials are used.
Default: False
.. option:: pseudo_grid_size
Nb of points of the grid for the QMC interfaces
Default: 1000
.. option:: pseudo_grid_rmax
R_max of the QMC grid
Default: 10.0
.. option:: ao_pseudo_grid
Grid for the QMC interface
.. option:: mo_pseudo_grid
Grid for the QMC interface

14
docs/source/modules/psiref_cas.rst
View File

@ -1,14 +0,0 @@
.. _psiref_cas:
.. program:: psiref_cas
.. default-role:: option
==========
psiref_cas
==========
Reference wave function is defined as a |CAS| wave function.
This module is required for |CAS-SD|, |MRPT| or |MRCC|.

16
docs/source/modules/psiref_utils.rst
View File

@ -1,16 +0,0 @@
.. _psiref_utils:
.. program:: psiref_utils
.. default-role:: option
============
psiref_utils
============
Utilities related to the use of a reference wave function. This module
needs to be loaded with any `psi_ref_*` module.

390
docs/source/modules/scf_utils.rst
View File

@ -1,390 +0,0 @@
.. _scf_utils:
.. program:: scf_utils
.. default-role:: option
=========
scf_utils
=========
The scf_utils module is an abstract module which contains the basics to perform *Restricted* SCF calculations (the
spatial part of the |MOs| is common for alpha and beta spinorbitals) based on a single-determinant wave function.
This module does not produce any executable *and must not do*, but instead it contains everything one needs to perform an orbital optimization based on an Fock matrix.
The ``scf_utils`` module is meant to be included in the :file:`NEED` of the various single determinant SCF procedures, such as ``hartree_fock`` or ``kohn_sham``, where a specific definition of the Fock matrix is given (see :file:`hartree_fock fock_matrix_hf.irp.f` for an example).
All SCF programs perform the following actions:
#. Compute/Read all the one- and two-electron integrals, and store them in memory
#. Check in the |EZFIO| database if there is a set of |MOs|. If there is, it
will read them as initial guess. Otherwise, it will create a guess.
#. Perform the |SCF| iterations based on the definition of the Fock matrix
The main keywords/options are:
* :option:`scf_utils thresh_scf`
* :option:`scf_utils level_shift`
At each iteration, the |MOs| are saved in the |EZFIO| database. Hence, if the calculation
crashes for any unexpected reason, the calculation can be restarted by running again
the |SCF| with the same |EZFIO| database.
The `DIIS`_ algorithm is implemented, as well as the `level-shifting`_ method.
If the |SCF| does not converge, try again with a higher value of :option:`level_shift`.
To start a calculation from scratch, the simplest way is to remove the
``mo_basis`` directory from the |EZFIO| database, and run the |SCF| again.
.. _DIIS: https://en.wikipedia.org/w/index.php?title=DIIS
.. _level-shifting: https://doi.org/10.1002/qua.560070407
EZFIO parameters
----------------
.. option:: max_dim_diis
Maximum size of the DIIS extrapolation procedure
Default: 15
.. option:: threshold_diis
Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used.
Default: 0.
.. option:: thresh_scf
Threshold on the convergence of the Hartree Fock energy.
Default: 1.e-10
.. option:: n_it_scf_max
Maximum number of SCF iterations
Default: 500
.. option:: level_shift
Energy shift on the virtual MOs to improve SCF convergence
Default: 0.
.. option:: scf_algorithm
Type of SCF algorithm used. Possible choices are [ Simple | DIIS]
Default: DIIS
.. option:: mo_guess_type
Initial MO guess. Can be [ Huckel | HCore ]
Default: Huckel
.. option:: energy
Calculated HF energy
.. option:: no_oa_or_av_opt
If true, leave the active orbitals untouched in the SCF procedure
Default: False
Providers
---------
.. c:var:: eigenvalues_fock_matrix_ao
.. code:: text
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
File: :file:`diis.irp.f`
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
.. c:var:: eigenvectors_fock_matrix_ao
.. code:: text
double precision, allocatable :: eigenvalues_fock_matrix_ao (AO_num)
double precision, allocatable :: eigenvectors_fock_matrix_ao (AO_num,AO_num)
File: :file:`diis.irp.f`
Eigenvalues and eigenvectors of the Fock matrix over the AO basis
.. c:var:: eigenvectors_fock_matrix_mo
.. code:: text
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_tot_num)
File: :file:`diagonalize_fock.irp.f`
Eigenvector of the Fock matrix in the MO basis obtained with level shift.
.. c:var:: extrapolate_fock_matrix
.. code:: text
subroutine extrapolate_Fock_matrix( &
error_matrix_DIIS,Fock_matrix_DIIS, &
Fock_matrix_AO_,size_Fock_matrix_AO, &
iteration_SCF,dim_DIIS &
)
File: :file:`roothaan_hall_scf.irp.f`
Compute the extrapolated Fock matrix using the DIIS procedure
.. c:var:: fock_matrix_ao
.. code:: text
double precision, allocatable :: fock_matrix_ao (ao_num,ao_num)
File: :file:`fock_matrix.irp.f`
Fock matrix in AO basis set
.. c:var:: fock_matrix_diag_mo
.. code:: text
double precision, allocatable :: fock_matrix_mo (mo_tot_num,mo_tot_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is ::
| F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
.. c:var:: fock_matrix_mo
.. code:: text
double precision, allocatable :: fock_matrix_mo (mo_tot_num,mo_tot_num)
double precision, allocatable :: fock_matrix_diag_mo (mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis. For open shells, the ROHF Fock Matrix is ::
| F-K | F + K/2 | F | |---------------------------------| | F + K/2 | F | F - K/2 | |---------------------------------| | F | F - K/2 | F + K |
F = 1/2 (Fa + Fb)
K = Fb - Fa
.. c:var:: fock_matrix_mo_alpha
.. code:: text
double precision, allocatable :: fock_matrix_mo_alpha (mo_tot_num,mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis
.. c:var:: fock_matrix_mo_beta
.. code:: text
double precision, allocatable :: fock_matrix_mo_beta (mo_tot_num,mo_tot_num)
File: :file:`fock_matrix.irp.f`
Fock matrix on the MO basis
.. c:var:: fps_spf_matrix_ao
.. code:: text
double precision, allocatable :: fps_spf_matrix_ao (AO_num,AO_num)
File: :file:`diis.irp.f`
Commutator FPS - SPF
.. c:var:: fps_spf_matrix_mo
.. code:: text
double precision, allocatable :: fps_spf_matrix_mo (mo_tot_num,mo_tot_num)
File: :file:`diis.irp.f`
Commutator FPS - SPF in MO basis
.. c:var:: scf_density_matrix_ao
.. code:: text
double precision, allocatable :: scf_density_matrix_ao (ao_num,ao_num)
File: :file:`scf_density_matrix_ao.irp.f`
S^{-1}.P.S^{-1} where P = C.C^t
.. c:var:: scf_density_matrix_ao_alpha
.. code:: text
double precision, allocatable :: scf_density_matrix_ao_alpha (ao_num,ao_num)
File: :file:`scf_density_matrix_ao.irp.f`
S^{-1}.P_alpha.S^{-1}
.. c:var:: scf_density_matrix_ao_beta
.. code:: text
double precision, allocatable :: scf_density_matrix_ao_beta (ao_num,ao_num)
File: :file:`scf_density_matrix_ao.irp.f`
S^{-1}.P_beta.S^{-1}
.. c:var:: scf_energy
.. code:: text
double precision :: scf_energy
File: :file:`fock_matrix.irp.f`
Hartree-Fock energy
.. c:var:: threshold_diis_nonzero
.. code:: text
double precision :: threshold_diis_nonzero
File: :file:`diis.irp.f`
If threshold_DIIS is zero, choose sqrt(thresh_scf)
Subroutines / functions
-----------------------
.. c:function:: damping_scf
.. code:: text
subroutine damping_SCF
File: :file:`damping_scf.irp.f`
.. c:function:: huckel_guess
.. code:: text
subroutine huckel_guess
File: :file:`huckel.irp.f`
Build the MOs using the extended Huckel model
.. c:function:: roothaan_hall_scf
.. code:: text
subroutine Roothaan_Hall_SCF
File: :file:`roothaan_hall_scf.irp.f`
Roothaan-Hall algorithm for SCF Hartree-Fock calculation

13
docs/source/modules/selectors_cassd.rst
View File

@ -1,13 +0,0 @@
.. _selectors_cassd:
.. program:: selectors_cassd
.. default-role:: option
===============
selectors_cassd
===============
Selectors for |CAS-SD| calculations. The selectors are defined as first the
generators from :ref:`Generators_CAS`, and then the rest of the wave function.

72
docs/source/modules/selectors_full.rst
View File

@ -1,72 +0,0 @@
.. _selectors_full:
.. program:: selectors_full
.. default-role:: option
==============
selectors_full
==============
All the determinants are possible selectors. Only the largest contributions are kept, where
a threshold is applied to the squared norm of the wave function, with the :option:`determinants
threshold_selectors` flag.
Providers
---------
.. c:var:: n_det_selectors
.. code:: text
integer :: n_det_selectors
File: :file:`selectors.irp.f`
For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant
.. c:var:: psi_selectors
.. code:: text
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
File: :file:`selectors.irp.f`
Determinants on which we apply <i|H|psi> for perturbation.
.. c:var:: psi_selectors_coef
.. code:: text
integer(bit_kind), allocatable :: psi_selectors (N_int,2,psi_selectors_size)
double precision, allocatable :: psi_selectors_coef (psi_selectors_size,N_states)
File: :file:`selectors.irp.f`
Determinants on which we apply <i|H|psi> for perturbation.
.. c:var:: threshold_selectors
.. code:: text
double precision :: threshold_selectors
File: :file:`selectors.irp.f`
Thresholds on selectors (fraction of the square of the norm)

381
docs/source/modules/selectors_utils.rst
View File

@ -1,381 +0,0 @@
.. _selectors_utils:
.. program:: selectors_utils
.. default-role:: option
===============
selectors_utils
===============
Helper functions for selectors.
Providers
---------
.. c:var:: coef_hf_selector
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: delta_e_per_selector
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: double_index_selectors
.. code:: text
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
File: :file:`e_corr_selectors.irp.f`
Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
.. c:var:: e_corr_double_only
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: e_corr_per_selectors
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: e_corr_second_order
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: exc_degree_per_selectors
.. code:: text
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
File: :file:`e_corr_selectors.irp.f`
Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
.. c:var:: i_h_hf_per_selectors
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: inv_selectors_coef_hf
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: inv_selectors_coef_hf_squared
.. code:: text
double precision :: coef_hf_selector
double precision :: inv_selectors_coef_hf
double precision :: inv_selectors_coef_hf_squared
double precision, allocatable :: e_corr_per_selectors (N_det_selectors)
double precision, allocatable :: i_h_hf_per_selectors (N_det_selectors)
double precision, allocatable :: delta_e_per_selector (N_det_selectors)
double precision :: e_corr_double_only
double precision :: e_corr_second_order
File: :file:`e_corr_selectors.irp.f`
Correlation energy per determinant with respect to the Hartree-Fock determinant for the all the double excitations in the selectors determinants.
E_corr_per_selectors(i) = :math:`\langle D_i | H | \text{HF}\rangle c(D_i)/c(HF)` if :math:`| D_i \rangle` is a double excitation.
E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
.. c:var:: n_double_selectors
.. code:: text
integer, allocatable :: exc_degree_per_selectors (N_det_selectors)
integer, allocatable :: double_index_selectors (N_det_selectors)
integer :: n_double_selectors
File: :file:`e_corr_selectors.irp.f`
Degree of excitation respect to Hartree Fock for the wave function for the all the selectors determinants.
double_index_selectors = list of the index of the double excitations
n_double_selectors = number of double excitations in the selectors determinants
.. c:var:: psi_selectors_coef_transp
.. code:: text
double precision, allocatable :: psi_selectors_coef_transp (N_states,psi_selectors_size)
File: :file:`selectors.irp.f`
Transposed psi_selectors
.. c:var:: psi_selectors_diag_h_mat
.. code:: text
double precision, allocatable :: psi_selectors_diag_h_mat (psi_selectors_size)
File: :file:`selectors.irp.f`
Diagonal elements of the H matrix for each selectors
.. c:var:: psi_selectors_size
.. code:: text
integer :: psi_selectors_size
File: :file:`selectors.irp.f`
Subroutines / functions
-----------------------
.. c:function:: zmq_get_n_det_generators
.. code:: text
integer function zmq_get_N_det_generators(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_102`
Get N_det_generators from the qp_run scheduler
.. c:function:: zmq_get_n_det_selectors
.. code:: text
integer function zmq_get_N_det_selectors(zmq_to_qp_run_socket, worker_id)
File: :file:`zmq.irp.f_template_102`
Get N_det_selectors from the qp_run scheduler
.. c:function:: zmq_put_n_det_generators
.. code:: text
integer function zmq_put_N_det_generators(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_102`
Put N_det_generators on the qp_run scheduler
.. c:function:: zmq_put_n_det_selectors
.. code:: text
integer function zmq_put_N_det_selectors(zmq_to_qp_run_socket,worker_id)
File: :file:`zmq.irp.f_template_102`
Put N_det_selectors on the qp_run scheduler

85
docs/source/modules/single_ref_method.rst
View File

@ -1,85 +0,0 @@
.. _single_ref_method:
.. program:: single_ref_method
.. default-role:: option
=================
single_ref_method
=================
Include this module for single reference methods.
Using this module, the only generator determinant is the Hartree-Fock determinant.
Providers
---------
.. c:var:: n_det_generators
.. code:: text
integer :: n_det_generators
File: :file:`generators.irp.f`
For Single reference wave functions, the number of generators is 1 : the Hartree-Fock determinant
.. c:var:: psi_coef_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: psi_det_generators
.. code:: text
integer(bit_kind), allocatable :: psi_det_generators (N_int,2,psi_det_size)
double precision, allocatable :: psi_coef_generators (psi_det_size,N_states)
File: :file:`generators.irp.f`
For Single reference wave functions, the generator is the Hartree-Fock determinant
.. c:var:: select_max
.. code:: text
double precision, allocatable :: select_max (1)
File: :file:`generators.irp.f`
Memo to skip useless selectors
.. c:var:: size_select_max
.. code:: text
integer :: size_select_max
File: :file:`generators.irp.f`
Size of select_max

73
docs/source/modules/slave.rst
View File

@ -1,73 +0,0 @@
.. _slave:
.. program:: slave
.. default-role:: option
=====
slave
=====
Slave processes for distributed parallelism.
Subroutines / functions
-----------------------
.. c:function:: provide_everything
.. code:: text
subroutine provide_everything
File: :file:`slave_cipsi.irp.f`
.. c:function:: qp_ao_ints
.. code:: text
subroutine qp_ao_ints
File: :file:`slave_eri.irp.f`
Slave for electron repulsion integrals
.. c:function:: run_wf
.. code:: text
subroutine run_wf
File: :file:`slave_cipsi.irp.f`
.. c:function:: slave
.. code:: text
subroutine slave
File: :file:`slave_cipsi.irp.f`
Helper program for distributed parallelism

236
docs/source/modules/tools.rst
View File

@ -1,236 +0,0 @@
.. _tools:
.. program:: tools
.. default-role:: option
=====
tools
=====
Useful tools are grouped in this module.
Subroutines / functions
-----------------------
.. c:function:: diagonalize_h
.. code:: text
subroutine diagonalize_h
File: :file:`diagonalize_h.irp.f`
program that extracts the N_states lowest states of the Hamiltonian within the set of Slater determinants stored in the EZFIO folder
.. c:function:: fcidump
.. code:: text
subroutine fcidump
File: :file:`fcidump.irp.f`
Produce a FCIDUMP file
.. c:function:: four_idx_transform
.. code:: text
subroutine four_idx_transform
File: :file:`four_idx_transform.irp.f`
4-index transformation of two-electron integrals from AO to MO integrals
.. c:function:: molden
.. code:: text
subroutine molden
File: :file:`molden.irp.f`
Produce a Molden file
.. c:function:: print_r2
.. code:: text
subroutine print_r2
File: :file:`print_r2.irp.f`
.. c:function:: print_wf
.. code:: text
subroutine print_wf
File: :file:`print_wf.irp.f`
print the wave function stored in the EZFIO folder in the intermediate normalization
it also prints a lot of information regarding the excitation operators from the reference determinant
and a first-order perturbative analysis of the wave function.
If the wave function strongly deviates from the first-order analysis, something funny is going on :)
.. c:function:: routine
.. code:: text
subroutine routine
File: :file:`write_integrals_erf.irp.f`
.. c:function:: save_natorb
.. code:: text
subroutine save_natorb
File: :file:`save_natorb.irp.f`
Save natural MOs into the EZFIO
.. c:function:: save_one_body_dm
.. code:: text
subroutine save_one_body_dm
File: :file:`save_one_body_dm.irp.f`
programs that computes the one body density on the mo basis for alpha and beta electrons from the wave function stored in the EZFIO folder, and then save it into the EZFIO folder aux_quantities.
Then, the global variable data_one_body_alpha_dm_mo and data_one_body_beta_dm_mo will automatically read the density in a further calculation.
This can be used to perform dampin on the density in RS-DFT calculation (see the density_for_dft module).
.. c:function:: save_ortho_mos
.. code:: text
subroutine save_ortho_mos
File: :file:`save_ortho_mos.irp.f`
Save orthonormalized MOs in the EZFIO.
.. c:function:: write_ao_basis
.. code:: text
subroutine write_Ao_basis(i_unit_output)
File: :file:`molden.irp.f`
.. c:function:: write_geometry
.. code:: text
subroutine write_geometry(i_unit_output)
File: :file:`molden.irp.f`
.. c:function:: write_integrals
.. code:: text
subroutine write_integrals
File: :file:`write_integrals_erf.irp.f`
Saves the bielec erf integrals into the EZFIO
.. c:function:: write_intro_gamess
.. code:: text
subroutine write_intro_gamess(i_unit_output)
File: :file:`molden.irp.f`
.. c:function:: write_mo_basis
.. code:: text
subroutine write_Mo_basis(i_unit_output)
File: :file:`molden.irp.f`

1960
docs/source/modules/utils.rst
View File

File diff suppressed because it is too large Load Diff

885
docs/source/modules/zmq.rst
View File

@ -1,885 +0,0 @@
.. _zmq:
.. program:: zmq
.. default-role:: option
===
zmq
===
Definition of |ZeroMQ| sockets and messages.
Providers
---------
.. c:var:: qp_run_address
.. code:: text
character*(128) :: qp_run_address
integer :: zmq_port_start
File: :file:`utils.irp.f`
Address of the qp_run socket Example : tcp://130.120.229.139:12345
.. c:var:: zmq_context
.. code:: text
integer(ZMQ_PTR) :: zmq_context
integer(omp_lock_kind) :: zmq_lock
File: :file:`utils.irp.f`
Context for the ZeroMQ library
.. c:var:: zmq_lock
.. code:: text
integer(ZMQ_PTR) :: zmq_context
integer(omp_lock_kind) :: zmq_lock
File: :file:`utils.irp.f`
Context for the ZeroMQ library
.. c:var:: zmq_port_start
.. code:: text
character*(128) :: qp_run_address
integer :: zmq_port_start
File: :file:`utils.irp.f`
Address of the qp_run socket Example : tcp://130.120.229.139:12345
.. c:var:: zmq_socket_pair_inproc_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_socket_pull_inproc_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_socket_pull_tcp_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_socket_push_inproc_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_socket_push_tcp_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_socket_sub_tcp_address
.. code:: text
character*(128) :: zmq_socket_pull_tcp_address
character*(128) :: zmq_socket_pair_inproc_address
character*(128) :: zmq_socket_push_tcp_address
character*(128) :: zmq_socket_pull_inproc_address
character*(128) :: zmq_socket_push_inproc_address
character*(128) :: zmq_socket_sub_tcp_address
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:var:: zmq_state
.. code:: text
character*(128) :: zmq_state
File: :file:`utils.irp.f`
Threads executing work through the ZeroMQ interface
Subroutines / functions
-----------------------
.. c:function:: add_task_to_taskserver
.. code:: text
integer function add_task_to_taskserver(zmq_to_qp_run_socket,task)
File: :file:`utils.irp.f`
Get a task from the task server
.. c:function:: connect_to_taskserver
.. code:: text
integer function connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
File: :file:`utils.irp.f`
Connect to the task server and obtain the worker ID
.. c:function:: disconnect_from_taskserver
.. code:: text
integer function disconnect_from_taskserver(zmq_to_qp_run_socket, worker_id)
File: :file:`utils.irp.f`
Disconnect from the task server
.. c:function:: disconnect_from_taskserver_state
.. code:: text
integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_id, state)
File: :file:`utils.irp.f`
Disconnect from the task server
.. c:function:: end_parallel_job
.. code:: text
subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
File: :file:`utils.irp.f`
End a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
.. c:function:: end_zmq_pair_socket
.. code:: text
subroutine end_zmq_pair_socket(zmq_socket_pair)
File: :file:`utils.irp.f`
Terminate socket on which the results are sent.
.. c:function:: end_zmq_pull_socket
.. code:: text
subroutine end_zmq_pull_socket(zmq_socket_pull)
File: :file:`utils.irp.f`
Terminate socket on which the results are sent.
.. c:function:: end_zmq_push_socket
.. code:: text
subroutine end_zmq_push_socket(zmq_socket_push,thread)
File: :file:`utils.irp.f`
Terminate socket on which the results are sent.
.. c:function:: end_zmq_sub_socket
.. code:: text
subroutine end_zmq_sub_socket(zmq_socket_sub)
File: :file:`utils.irp.f`
Terminate socket on which the results are sent.
.. c:function:: end_zmq_to_qp_run_socket
.. code:: text
subroutine end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
File: :file:`utils.irp.f`
Terminate the socket from the application to qp_run
.. c:function:: get_task_from_taskserver
.. code:: text
integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task)
File: :file:`utils.irp.f`
Get a task from the task server
.. c:function:: get_tasks_from_taskserver
.. code:: text
integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id,task,n_tasks)
File: :file:`utils.irp.f`
Get multiple tasks from the task server
.. c:function:: new_parallel_job
.. code:: text
subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
File: :file:`utils.irp.f`
Start a new parallel job with name 'name'. The slave tasks execute subroutine 'slave'
.. c:function:: new_zmq_pair_socket
.. code:: text
function new_zmq_pair_socket(bind)
File: :file:`utils.irp.f`
Socket on which the collector and the main communicate
.. c:function:: new_zmq_pull_socket
.. code:: text
function new_zmq_pull_socket()
File: :file:`utils.irp.f`
Socket on which the results are sent. If thread is 1, use inproc
.. c:function:: new_zmq_push_socket
.. code:: text
function new_zmq_push_socket(thread)
File: :file:`utils.irp.f`
Socket on which the results are sent. If thread is 1, use inproc
.. c:function:: new_zmq_sub_socket
.. code:: text
function new_zmq_sub_socket()
File: :file:`utils.irp.f`
Socket to read the state published by the Task server
.. c:function:: new_zmq_to_qp_run_socket
.. code:: text
function new_zmq_to_qp_run_socket()
File: :file:`utils.irp.f`
Socket on which the qp_run process replies
.. c:function:: reset_zmq_addresses
.. code:: text
subroutine reset_zmq_addresses
File: :file:`utils.irp.f`
Socket which pulls the results (2)
.. c:function:: switch_qp_run_to_master
.. code:: text
subroutine switch_qp_run_to_master
File: :file:`utils.irp.f`
Address of the master qp_run socket Example : tcp://130.120.229.139:12345
.. c:function:: task_done_to_taskserver
.. code:: text
integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
File: :file:`utils.irp.f`
Get a task from the task server
.. c:function:: tasks_done_to_taskserver
.. code:: text
integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id, n_tasks)
File: :file:`utils.irp.f`
Get a task from the task server
.. c:function:: wait_for_next_state
.. code:: text
subroutine wait_for_next_state(state)
File: :file:`utils.irp.f`
.. c:function:: wait_for_state
.. code:: text
subroutine wait_for_state(state_wait,state)
File: :file:`utils.irp.f`
Wait for the ZMQ state to be ready
.. c:function:: wait_for_states
.. code:: text
subroutine wait_for_states(state_wait,state,n)
File: :file:`utils.irp.f`
Wait for the ZMQ state to be ready
.. c:function:: zmq_abort
.. code:: text
integer function zmq_abort(zmq_to_qp_run_socket)
File: :file:`utils.irp.f`
Aborts a running parallel computation
.. c:function:: zmq_delete_task
.. code:: text
integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
File: :file:`utils.irp.f`
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
.. c:function:: zmq_delete_tasks
.. code:: text
integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
File: :file:`utils.irp.f`
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
.. c:function:: zmq_delete_tasks_async_recv
.. code:: text
integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
File: :file:`utils.irp.f`
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
.. c:function:: zmq_delete_tasks_async_send
.. code:: text
integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
File: :file:`utils.irp.f`
When a task is done, it has to be removed from the list of tasks on the qp_run queue. This guarantees that the results have been received in the pull.
.. c:function:: zmq_get8_dvector
.. code:: text
integer function zmq_get8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Get a float vector from the qp_run scheduler
.. c:function:: zmq_get8_ivector
.. code:: text
integer function zmq_get8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Get a vector of integers from the qp_run scheduler
.. c:function:: zmq_get_dmatrix
.. code:: text
integer function zmq_get_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Get a float vector from the qp_run scheduler
.. c:function:: zmq_get_dvector
.. code:: text
integer function zmq_get_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Get a float vector from the qp_run scheduler
.. c:function:: zmq_get_i8matrix
.. code:: text
integer function zmq_get_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Get a float vector from the qp_run scheduler
.. c:function:: zmq_get_imatrix
.. code:: text
integer function zmq_get_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Get a float vector from the qp_run scheduler
.. c:function:: zmq_get_int
.. code:: text
integer function zmq_get_int(zmq_to_qp_run_socket, worker_id, name, x)
File: :file:`put_get.irp.f`
Get a vector of integers from the qp_run scheduler
.. c:function:: zmq_get_int_nompi
.. code:: text
integer function zmq_get_int_nompi(zmq_to_qp_run_socket, worker_id, name, x)
File: :file:`put_get.irp.f`
Get a vector of integers from the qp_run scheduler
.. c:function:: zmq_get_ivector
.. code:: text
integer function zmq_get_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Get a vector of integers from the qp_run scheduler
.. c:function:: zmq_port
.. code:: text
function zmq_port(ishift)
File: :file:`utils.irp.f`
Return the value of the ZMQ port from the corresponding integer
.. c:function:: zmq_put8_dvector
.. code:: text
integer function zmq_put8_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Put a float vector on the qp_run scheduler
.. c:function:: zmq_put8_ivector
.. code:: text
integer function zmq_put8_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Put a vector of integers on the qp_run scheduler
.. c:function:: zmq_put_dmatrix
.. code:: text
integer function zmq_put_dmatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Put a float vector on the qp_run scheduler
.. c:function:: zmq_put_dvector
.. code:: text
integer function zmq_put_dvector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Put a float vector on the qp_run scheduler
.. c:function:: zmq_put_i8matrix
.. code:: text
integer function zmq_put_i8matrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Put a float vector on the qp_run scheduler
.. c:function:: zmq_put_imatrix
.. code:: text
integer function zmq_put_imatrix(zmq_to_qp_run_socket, worker_id, name, x, size_x1, size_x2, sze)
File: :file:`put_get.irp.f`
Put a float vector on the qp_run scheduler
.. c:function:: zmq_put_int
.. code:: text
integer function zmq_put_int(zmq_to_qp_run_socket, worker_id, name, x)
File: :file:`put_get.irp.f`
Put a vector of integers on the qp_run scheduler
.. c:function:: zmq_put_ivector
.. code:: text
integer function zmq_put_ivector(zmq_to_qp_run_socket, worker_id, name, x, size_x)
File: :file:`put_get.irp.f`
Put a vector of integers on the qp_run scheduler
.. c:function:: zmq_set_running
.. code:: text
integer function zmq_set_running(zmq_to_qp_run_socket)
File: :file:`utils.irp.f`
Set the job to Running in QP-run

13
docs/source/programmers_guide/index_providers.rst
View File

@ -248,6 +248,11 @@ Index of Providers
* :c:data:`generators_bitmask_restart`
* :c:data:`gga_sr_type_functionals`
* :c:data:`gga_type_functionals`
<<<<<<< HEAD
=======
* :c:data:`give_polynom_mult_center_mono_elec_erf`
* :c:data:`give_polynom_mult_center_mono_elec_erf_opt`
>>>>>>> c297dbef83fb10c92ec048d3f0ecd9f6a93624c8
* :c:data:`grad_aos_dsr_vc_alpha_pbe_w`
* :c:data:`grad_aos_dsr_vc_beta_pbe_w`
* :c:data:`grad_aos_dsr_vx_alpha_pbe_w`
@ -305,7 +310,6 @@ Index of Providers
* :c:data:`iradix_sort_big`
* :c:data:`kinetic_ref_bitmask_energy`
* :c:data:`ks_energy`
* :c:data:`l3_weight`
* :c:data:`l_to_charater`
* :c:data:`level_shift`
* :c:data:`list_act`
@ -628,6 +632,7 @@ Index of Providers
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`rs_ks_energy`
* :c:data:`s2_eig`
* :c:data:`s2_matrix_all_dets`
* :c:data:`s2_values`
* :c:data:`s_half`
* :c:data:`s_half_inv`
@ -966,8 +971,6 @@ Index of Subroutines/Functions
* :c:func:`give_explicit_poly_and_gaussian_double`
* :c:func:`give_explicit_poly_and_gaussian_x`
* :c:func:`give_polynom_mult_center_mono_elec`
* :c:func:`give_polynom_mult_center_mono_elec_erf`
* :c:func:`give_polynom_mult_center_mono_elec_erf_opt`
* :c:func:`give_polynom_mult_center_x`
* :c:func:`gpw`
* :c:func:`grad_rho_ab_to_grad_rho_oc`
@ -1057,7 +1060,6 @@ Index of Subroutines/Functions
* :c:func:`is_a_two_holes_two_particles`
* :c:func:`is_connected_to`
* :c:func:`is_connected_to_by_mono`
* :c:func:`is_generable_cassd`
* :c:func:`is_i_in_virtual`
* :c:func:`is_in_wavefunction`
* :c:func:`is_spin_flip_possible`
@ -1134,7 +1136,6 @@ Index of Subroutines/Functions
* :c:func:`perturb_buffer_by_mono_dummy`
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
* :c:func:`perturb_buffer_by_mono_h_core`
* :c:func:`perturb_buffer_by_mono_moller_plesset`
* :c:func:`perturb_buffer_by_mono_moller_plesset_general`
@ -1142,7 +1143,6 @@ Index of Subroutines/Functions
* :c:func:`perturb_buffer_dummy`
* :c:func:`perturb_buffer_epstein_nesbet`
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
* :c:func:`perturb_buffer_h_core`
* :c:func:`perturb_buffer_moller_plesset`
* :c:func:`perturb_buffer_moller_plesset_general`
@ -1166,7 +1166,6 @@ Index of Subroutines/Functions
* :c:func:`pt2_dummy`
* :c:func:`pt2_epstein_nesbet`
* :c:func:`pt2_epstein_nesbet_2x2`
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
* :c:func:`pt2_find_sample`
* :c:func:`pt2_find_sample_lr`
* :c:func:`pt2_h_core`

7
docs/source/users_guide/qp_test.rst
View File

@ -4,14 +4,17 @@
qp_test
=======
This command runs the consistency test of |qp|. The tests are run with the |Bats| shell testing environment.
This command runs the consistency test of |qp|.
The tests are run with the |Bats| shell testing environment.
If the name of a test of its number is specified on the command line, only this
test will be run.
Usage
-----
.. code:: bash
qp_test [FLAGS]
qp_test [FLAGS] [TEST]
Flags :
[-a] Run all the tests
[-v] Verbose mode: shows the output of the runs

1
ocaml/qp_run.ml
View File

@ -66,6 +66,7 @@ let run slave exe ezfio_file =
Printf.printf "Git Commit: %s\n" Git.message;
Printf.printf "Git Date : %s\n" Git.date;
Printf.printf "Git SHA1 : %s\n" Git.sha1;
Printf.printf "EZFIO Dir : %s\n" ezfio_file;
Printf.printf "\n\n%!";

11
scripts/qp_test
View File

@ -5,7 +5,7 @@
Runs all the possible tests using bats.
Usage:
qp_test [-av]
qp_test [-av] [TEST]
Options:
-v verbose output
@ -34,6 +34,9 @@ def main(arguments):
number, _ = f.split('.',1)
l_bats.append( (int(number), os.path.join(dirname,f)) )
if arguments["TEST"]:
os.environ["TEST"] = arguments["TEST"]
if arguments["-a"]:
for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
if "IRPF90_temp" not in dirname:
@ -55,12 +58,12 @@ def main(arguments):
print ""
if arguments["-v"]:
p1 = subprocess.Popen(["python2", "bats_to_sh.py", bats_file], \
stdout=subprocess.PIPE)
p2 = subprocess.Popen(["bash"], stdin=p1.stdout)
stdout=subprocess.PIPE, env=os.environ)
p2 = subprocess.Popen(["bash"], stdin=p1.stdout, env=os.environ)
_, _ = os.waitpid(p2.pid,0)
_, _ = os.waitpid(p1.pid,0)
else:
subprocess.check_call(["bats", bats_file])
subprocess.check_call(["bats", bats_file], env=os.environ)

615
src/ao_one_e_integrals/pot_ao_erf_ints.irp.f
View File

@ -1,368 +1,371 @@
subroutine give_all_erf_kl_ao(integrals_ao,mu_in,C_center)
implicit none
BEGIN_DOC
! subroutine that returs all integrals over r of type erf(mu_in * | r-C_center | )/| r-C_center |
END_DOC
double precision, intent(in) :: mu_in,C_center(3)
double precision, intent(out) :: integrals_ao(ao_num,ao_num)
double precision :: NAI_pol_mult_erf_ao
integer :: i,j,l,k,m
do k = 1, ao_num
do m = 1, ao_num
integrals_ao(m,k) = NAI_pol_mult_erf_ao(m,k,mu_in,C_center)
implicit none
BEGIN_DOC
! Subroutine that returns all integrals over $r$ of type
! $\frac{ \erf(\mu * |r-R_C|) }{ |r-R_C| }$
END_DOC
double precision, intent(in) :: mu_in,C_center(3)
double precision, intent(out) :: integrals_ao(ao_num,ao_num)
double precision :: NAI_pol_mult_erf_ao
integer :: i,j,l,k,m
do k = 1, ao_num
do m = 1, ao_num
integrals_ao(m,k) = NAI_pol_mult_erf_ao(m,k,mu_in,C_center)
enddo
enddo
enddo
end
double precision function NAI_pol_mult_erf_ao(i_ao,j_ao,mu_in,C_center)
implicit none
BEGIN_DOC
! computes the following integral :
! int[-infty;+infty] dr AO_i_ao (r) AO_j_ao(r) erf(mu_in * | r-C_center | )/| r-C_center |
END_DOC
integer, intent(in) :: i_ao,j_ao
double precision, intent(in) :: mu_in, C_center(3)
integer :: i,j,num_A,num_B, power_A(3), power_B(3), n_pt_in
double precision :: A_center(3), B_center(3),integral, alpha,beta, NAI_pol_mult_erf
num_A = ao_nucl(i_ao)
power_A(1:3)= ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3)= ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
NAI_pol_mult_erf_ao = 0.d0
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
integral = NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
NAI_pol_mult_erf_ao += integral * ao_coef_normalized_ordered_transp(j,j_ao)*ao_coef_normalized_ordered_transp(i,i_ao)
implicit none
BEGIN_DOC
! Computes the following integral :
! $\int_{-\infty}^{infty} dr \chi_i(r) \chi_j(r) \frac{\erf(\mu |r-R_C|)}{|r-R_C|}$.
END_DOC
integer, intent(in) :: i_ao,j_ao
double precision, intent(in) :: mu_in, C_center(3)
integer :: i,j,num_A,num_B, power_A(3), power_B(3), n_pt_in
double precision :: A_center(3), B_center(3),integral, alpha,beta
double precision :: NAI_pol_mult_erf
num_A = ao_nucl(i_ao)
power_A(1:3)= ao_power(i_ao,1:3)
A_center(1:3) = nucl_coord(num_A,1:3)
num_B = ao_nucl(j_ao)
power_B(1:3)= ao_power(j_ao,1:3)
B_center(1:3) = nucl_coord(num_B,1:3)
n_pt_in = n_pt_max_integrals
NAI_pol_mult_erf_ao = 0.d0
do i = 1, ao_prim_num(i_ao)
alpha = ao_expo_ordered_transp(i,i_ao)
do j = 1, ao_prim_num(j_ao)
beta = ao_expo_ordered_transp(j,j_ao)
integral = NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
NAI_pol_mult_erf_ao += integral * ao_coef_normalized_ordered_transp(j,j_ao)*ao_coef_normalized_ordered_transp(i,i_ao)
enddo
enddo
enddo
end
double precision function NAI_pol_mult_erf(A_center,B_center,power_A,power_B,alpha,beta,C_center,n_pt_in,mu_in)
! function that computes the folowing integral :
! int{dr} of (x-A_x)^ax (x-B_X)^bx exp(-alpha (x-A_x)^2 - beta (x-B_x)^2 ) erf(mu_in*(r-R_c))/(r-R_c)
implicit none
integer, intent(in) :: n_pt_in
double precision,intent(in) :: C_center(3),A_center(3),B_center(3),alpha,beta,mu_in
integer, intent(in) :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt
double precision :: P_center(3)
double precision :: d(0:n_pt_in),pouet,coeff,dist,const,pouet_2,factor
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
double precision :: V_e_n,const_factor,dist_integral,tmp
double precision :: accu,rint,p_inv,p,rho,p_inv_2
integer :: n_pt_out,lmax
include 'utils/constants.include.F'
BEGIN_DOC
! Computes the following integral :
! $\int dr (x-A_x)^a (x-B_x)^b \exp(-\alpha (x-A_x)^2 - \beta (x-B_x)^2 )
! \frac{\erf(\mu |r-R_C|)}{|r-R_c|}$.
END_DOC
implicit none
integer, intent(in) :: n_pt_in
double precision,intent(in) :: C_center(3),A_center(3),B_center(3),alpha,beta,mu_in
integer, intent(in) :: power_A(3),power_B(3)
integer :: i,j,k,l,n_pt
double precision :: P_center(3)
double precision :: d(0:n_pt_in),pouet,coeff,dist,const,pouet_2,factor
double precision :: I_n_special_exact,integrate_bourrin,I_n_bibi
double precision :: V_e_n,const_factor,dist_integral,tmp
double precision :: accu,rint,p_inv,p,rho,p_inv_2
integer :: n_pt_out,lmax
include 'utils/constants.include.F'
p = alpha + beta
p_inv = 1.d0/p
p_inv_2 = 0.5d0 * p_inv
p_inv_2 = 0.5d0 * p_inv
rho = alpha * beta * p_inv
dist = 0.d0
dist_integral = 0.d0
do i = 1, 3
P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv
dist += (A_center(i) - B_center(i))*(A_center(i) - B_center(i))
dist_integral += (P_center(i) - C_center(i))*(P_center(i) - C_center(i))
P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv
dist += (A_center(i) - B_center(i))*(A_center(i) - B_center(i))
dist_integral += (P_center(i) - C_center(i))*(P_center(i) - C_center(i))
enddo
const_factor = dist*rho
const_factor = dist*rho
if(const_factor > 80.d0)then
NAI_pol_mult_erf = 0.d0
return
NAI_pol_mult_erf = 0.d0
return
endif
double precision :: p_new
double precision :: p_new
p_new = mu_in/dsqrt(p+ mu_in * mu_in)
factor = dexp(-const_factor)
coeff = dtwo_pi * factor * p_inv * p_new
coeff = dtwo_pi * factor * p_inv * p_new
lmax = 20
! print*, "b"
! print*, "b"
do i = 0, n_pt_in
d(i) = 0.d0
enddo
n_pt = 2 * ( (power_A(1) + power_B(1)) +(power_A(2) + power_B(2)) +(power_A(3) + power_B(3)) )
const = p * dist_integral * p_new * p_new
const = p * dist_integral * p_new * p_new
if (n_pt == 0) then
pouet = rint(0,const)
NAI_pol_mult_erf = coeff * pouet
return
pouet = rint(0,const)
NAI_pol_mult_erf = coeff * pouet
return
endif
! call give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
p_new = p_new * p_new
! call give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
p_new = p_new * p_new
call give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
if(n_pt_out<0)then
NAI_pol_mult_erf = 0.d0
return
NAI_pol_mult_erf = 0.d0
return
endif
accu = 0.d0
! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i
! sum of integrals of type : int {t,[0,1]} exp-(rho.(P-Q)^2 * t^2) * t^i
do i =0 ,n_pt_out,2
accu += d(i) * rint(i/2,const)
accu += d(i) * rint(i/2,const)
enddo
NAI_pol_mult_erf = accu * coeff
end
subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
!!!! subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw ::
!!!! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
!!!! it is for the nuclear electron atraction
implicit none
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
double precision, intent(in) :: A_center(3), B_center(3),C_center(3),p,p_inv,p_inv_2,p_new,P_center(3)
double precision, intent(in) :: alpha,beta,mu_in
integer, intent(in) :: power_A(3), power_B(3)
integer :: a_x,b_x,a_y,b_y,a_z,b_z
double precision :: d(0:n_pt_in)
double precision :: d1(0:n_pt_in)
double precision :: d2(0:n_pt_in)
double precision :: d3(0:n_pt_in)
double precision :: accu
accu = 0.d0
!COMPTEUR irp_rdtsc1 = irp_rdtsc()
ASSERT (n_pt_in > 1)
double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2)
R1x(0) = (P_center(1) - A_center(1))
R1x(1) = 0.d0
R1x(2) = -(P_center(1) - C_center(1))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(1) - B_center(1))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(1) - C_center(1))* p_new
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R2x(0) = p_inv_2
R2x(1) = 0.d0
R2x(2) = -p_inv_2* p_new
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
do i = 0,n_pt_in
d(i) = 0.d0
enddo
do i = 0,n_pt_in
d1(i) = 0.d0
enddo
do i = 0,n_pt_in
d2(i) = 0.d0
enddo
do i = 0,n_pt_in
d3(i) = 0.d0
enddo
integer :: n_pt1,n_pt2,n_pt3,dim,i
n_pt1 = n_pt_in
n_pt2 = n_pt_in
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
! print*,'passed the first I_x1'
subroutine give_polynom_mult_center_mono_elec_erf_opt(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in,p,p_inv,p_inv_2,p_new,P_center)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
!
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
END_DOC
implicit none
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
double precision, intent(in) :: A_center(3), B_center(3),C_center(3),p,p_inv,p_inv_2,p_new,P_center(3)
double precision, intent(in) :: alpha,beta,mu_in
integer, intent(in) :: power_A(3), power_B(3)
integer :: a_x,b_x,a_y,b_y,a_z,b_z
double precision :: d(0:n_pt_in)
double precision :: d1(0:n_pt_in)
double precision :: d2(0:n_pt_in)
double precision :: d3(0:n_pt_in)
double precision :: accu
accu = 0.d0
ASSERT (n_pt_in > 1)
double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2)
R1x(0) = (P_center(1) - A_center(1))
R1x(1) = 0.d0
R1x(2) = -(P_center(1) - C_center(1))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(1) - B_center(1))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(1) - C_center(1))* p_new
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R2x(0) = p_inv_2
R2x(1) = 0.d0
R2x(2) = -p_inv_2* p_new
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
do i = 0,n_pt_in
d(i) = 0.d0
enddo
do i = 0,n_pt_in
d1(i) = 0.d0
enddo
do i = 0,n_pt_in
d2(i) = 0.d0
enddo
do i = 0,n_pt_in
d3(i) = 0.d0
enddo
integer :: n_pt1,n_pt2,n_pt3,dim,i
n_pt1 = n_pt_in
n_pt2 = n_pt_in
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
if(n_pt1<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
R1x(0) = (P_center(2) - A_center(2))
R1x(1) = 0.d0
R1x(2) = -(P_center(2) - C_center(2))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(2) - B_center(2))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(2) - C_center(2))* p_new
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
! print*,'passed the second I_x1'
R1x(0) = (P_center(2) - A_center(2))
R1x(1) = 0.d0
R1x(2) = -(P_center(2) - C_center(2))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(2) - B_center(2))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(2) - C_center(2))* p_new
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
if(n_pt2<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
R1x(0) = (P_center(3) - A_center(3))
R1x(1) = 0.d0
R1x(2) = -(P_center(3) - C_center(3))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(3) - B_center(3))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(3) - C_center(3))* p_new
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
a_z = power_A(3)
b_z = power_B(3)
! print*,'a_z = ',a_z
! print*,'b_z = ',b_z
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
! print*,'passed the third I_x1'
R1x(0) = (P_center(3) - A_center(3))
R1x(1) = 0.d0
R1x(2) = -(P_center(3) - C_center(3))* p_new
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(3) - B_center(3))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(3) - C_center(3))* p_new
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
a_z = power_A(3)
b_z = power_B(3)
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
if(n_pt3<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
integer :: n_pt_tmp
n_pt_tmp = 0
call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp)
do i = 0,n_pt_tmp
d1(i) = 0.d0
enddo
n_pt_out = 0
call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out)
do i = 0, n_pt_out
d(i) = d1(i)
enddo
integer :: n_pt_tmp
n_pt_tmp = 0
call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp)
do i = 0,n_pt_tmp
d1(i) = 0.d0
enddo
n_pt_out = 0
call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out)
do i = 0, n_pt_out
d(i) = d1(i)
enddo
end
subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
!!!! subroutine that returns the explicit polynom in term of the "t" variable of the following polynomw ::
!!!! I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)
!!!! it is for the nuclear electron atraction
implicit none
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
double precision, intent(in) :: A_center(3), B_center(3),C_center(3)
double precision, intent(in) :: alpha,beta,mu_in
integer, intent(in) :: power_A(3), power_B(3)
integer :: a_x,b_x,a_y,b_y,a_z,b_z
double precision :: d(0:n_pt_in)
double precision :: d1(0:n_pt_in)
double precision :: d2(0:n_pt_in)
double precision :: d3(0:n_pt_in)
double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2
double precision :: p,P_center(3),rho,p_inv,p_inv_2
accu = 0.d0
!COMPTEUR irp_rdtsc1 = irp_rdtsc()
ASSERT (n_pt_in > 1)
p = alpha+beta
p_inv = 1.d0/p
p_inv_2 = 0.5d0/p
do i =1, 3
P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv
enddo
double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2)
R1x(0) = (P_center(1) - A_center(1))
R1x(1) = 0.d0
R1x(2) = -(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(1) - B_center(1))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in)
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R2x(0) = p_inv_2
R2x(1) = 0.d0
R2x(2) = -p_inv_2* mu_in**2 / (p+mu_in*mu_in)
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
do i = 0,n_pt_in
d(i) = 0.d0
enddo
do i = 0,n_pt_in
d1(i) = 0.d0
enddo
do i = 0,n_pt_in
d2(i) = 0.d0
enddo
do i = 0,n_pt_in
d3(i) = 0.d0
enddo
integer :: n_pt1,n_pt2,n_pt3,dim,i
n_pt1 = n_pt_in
n_pt2 = n_pt_in
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
! print*,'passed the first I_x1'
subroutine give_polynom_mult_center_mono_elec_erf(A_center,B_center,alpha,beta,&
power_A,power_B,C_center,n_pt_in,d,n_pt_out,mu_in)
BEGIN_DOC
! Returns the explicit polynomial in terms of the $t$ variable of the following polynomial:
!
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
END_DOC
implicit none
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
double precision, intent(in) :: A_center(3), B_center(3),C_center(3)
double precision, intent(in) :: alpha,beta,mu_in
integer, intent(in) :: power_A(3), power_B(3)
integer :: a_x,b_x,a_y,b_y,a_z,b_z
double precision :: d(0:n_pt_in)
double precision :: d1(0:n_pt_in)
double precision :: d2(0:n_pt_in)
double precision :: d3(0:n_pt_in)
double precision :: accu, pq_inv, p10_1, p10_2, p01_1, p01_2
double precision :: p,P_center(3),rho,p_inv,p_inv_2
accu = 0.d0
!COMPTEUR irp_rdtsc1 = irp_rdtsc()
ASSERT (n_pt_in > 1)
p = alpha+beta
p_inv = 1.d0/p
p_inv_2 = 0.5d0/p
do i =1, 3
P_center(i) = (alpha * A_center(i) + beta * B_center(i)) * p_inv
enddo
double precision :: R1x(0:2), B01(0:2), R1xp(0:2),R2x(0:2)
R1x(0) = (P_center(1) - A_center(1))
R1x(1) = 0.d0
R1x(2) = -(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(1) - B_center(1))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(1) - C_center(1))* mu_in**2 / (p+mu_in*mu_in)
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R2x(0) = p_inv_2
R2x(1) = 0.d0
R2x(2) = -p_inv_2* mu_in**2 / (p+mu_in*mu_in)
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
do i = 0,n_pt_in
d(i) = 0.d0
enddo
do i = 0,n_pt_in
d1(i) = 0.d0
enddo
do i = 0,n_pt_in
d2(i) = 0.d0
enddo
do i = 0,n_pt_in
d3(i) = 0.d0
enddo
integer :: n_pt1,n_pt2,n_pt3,dim,i
n_pt1 = n_pt_in
n_pt2 = n_pt_in
n_pt3 = n_pt_in
a_x = power_A(1)
b_x = power_B(1)
call I_x1_pol_mult_mono_elec(a_x,b_x,R1x,R1xp,R2x,d1,n_pt1,n_pt_in)
! print*,'passed the first I_x1'
if(n_pt1<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
R1x(0) = (P_center(2) - A_center(2))
R1x(1) = 0.d0
R1x(2) = -(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(2) - B_center(2))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in)
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
! print*,'passed the second I_x1'
R1x(0) = (P_center(2) - A_center(2))
R1x(1) = 0.d0
R1x(2) = -(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(2) - B_center(2))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(2) - C_center(2))* mu_in**2 / (p+mu_in*mu_in)
!R1xp = (P_x - B_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
a_y = power_A(2)
b_y = power_B(2)
call I_x1_pol_mult_mono_elec(a_y,b_y,R1x,R1xp,R2x,d2,n_pt2,n_pt_in)
! print*,'passed the second I_x1'
if(n_pt2<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
R1x(0) = (P_center(3) - A_center(3))
R1x(1) = 0.d0
R1x(2) = -(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(3) - B_center(3))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in)
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
a_z = power_A(3)
b_z = power_B(3)
! print*,'a_z = ',a_z
! print*,'b_z = ',b_z
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
! print*,'passed the third I_x1'
R1x(0) = (P_center(3) - A_center(3))
R1x(1) = 0.d0
R1x(2) = -(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in)
! R1x = (P_x - A_x) - (P_x - C_x) ( t * mu/sqrt(p+mu^2) )^2
R1xp(0) = (P_center(3) - B_center(3))
R1xp(1) = 0.d0
R1xp(2) =-(P_center(3) - C_center(3))* mu_in**2 / (p+mu_in*mu_in)
!R2x = 0.5 / p - 0.5/p ( t * mu/sqrt(p+mu^2) )^2
a_z = power_A(3)
b_z = power_B(3)
! print*,'a_z = ',a_z
! print*,'b_z = ',b_z
call I_x1_pol_mult_mono_elec(a_z,b_z,R1x,R1xp,R2x,d3,n_pt3,n_pt_in)
! print*,'passed the third I_x1'
if(n_pt3<0)then
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
n_pt_out = -1
do i = 0,n_pt_in
d(i) = 0.d0
enddo
return
endif
integer :: n_pt_tmp
n_pt_tmp = 0
call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp)
do i = 0,n_pt_tmp
d1(i) = 0.d0
enddo
n_pt_out = 0
call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out)
do i = 0, n_pt_out
d(i) = d1(i)
enddo
integer :: n_pt_tmp
n_pt_tmp = 0
call multiply_poly(d1,n_pt1,d2,n_pt2,d,n_pt_tmp)
do i = 0,n_pt_tmp
d1(i) = 0.d0
enddo
n_pt_out = 0
call multiply_poly(d ,n_pt_tmp ,d3,n_pt3,d1,n_pt_out)
do i = 0, n_pt_out
d(i) = d1(i)
enddo
end

24
src/ao_one_e_integrals/pot_ao_ints.irp.f
View File

@ -237,9 +237,9 @@ end
subroutine give_polynom_mult_center_mono_elec(A_center,B_center,alpha,beta,power_A,power_B,C_center,n_pt_in,d,n_pt_out)
implicit none
BEGIN_DOC
! Returns the explicit polynomial in terms of the "t" variable of the following
!
! :math:`I_x1(a_x, d_x,p,q) * I_x1(a_y, d_y,p,q) * I_x1(a_z, d_z,p,q)`
! Returns the explicit polynomial in terms of the "t" variable of the following
!
! $I_{x1}(a_x, d_x,p,q) \times I_{x1}(a_y, d_y,p,q) \times I_{x1}(a_z, d_z,p,q)$.
END_DOC
integer, intent(in) :: n_pt_in
integer,intent(out) :: n_pt_out
@ -481,9 +481,9 @@ double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
BEGIN_DOC
! Primitve nuclear attraction between the two primitves centered on the same atom.
!
! primitive_1 = x**(a_x) y**(a_y) z**(a_z) exp(-alpha * r**2)
! $p_1 = x^{a_x} y^{a_y} z^{a_z} \exp(-\alpha r^2)$
!
! primitive_2 = x**(b_x) y**(b_y) z**(b_z) exp(- beta * r**2)
! $p_2 = x^{b_x} y^{b_y} z^{b_z} \exp(-\beta r^2)$
END_DOC
integer :: a_x,a_y,a_z,b_x,b_y,b_z
double precision :: alpha,beta
@ -504,7 +504,7 @@ double precision function int_gaus_pol(alpha,n)
BEGIN_DOC
! Computes the integral:
!
! :math:`\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx`
! $\int_{-\infty}^{\infty} x^n \exp(-\alpha x^2) dx$.
END_DOC
double precision :: alpha
integer :: n
@ -530,7 +530,7 @@ double precision function V_r(n,alpha)
BEGIN_DOC
! Computes the radial part of the nuclear attraction integral:
!
! :math:`\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr`
! $\int_{0}^{\infty} r^n \exp(-\alpha r^2) dr$
!
END_DOC
double precision :: alpha, fact
@ -547,9 +547,9 @@ end
double precision function V_phi(n,m)
implicit none
BEGIN_DOC
! Computes the angular "phi" part of the nuclear attraction integral:
! Computes the angular $\phi$ part of the nuclear attraction integral:
!
! :math:`\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi`
! $\int_{0}^{2 \pi} \cos(\phi)^n \sin(\phi)^m d\phi$.
END_DOC
integer :: n,m, i
double precision :: prod, Wallis
@ -564,9 +564,9 @@ end
double precision function V_theta(n,m)
implicit none
BEGIN_DOC
! Computes the angular "theta" part of the nuclear attraction integral:
! Computes the angular $\theta$ part of the nuclear attraction integral:
!
! :math:`\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta`
! $\int_{0}^{\pi} \cos(\theta)^n \sin(\theta)^m d\theta$
END_DOC
integer :: n,m,i
double precision :: Wallis, prod
@ -585,7 +585,7 @@ double precision function Wallis(n)
BEGIN_DOC
! Wallis integral:
!
! :math:`\int_{0}^{\pi} \cos(\theta)^n d\theta`
! $\int_{0}^{\pi} \cos(\theta)^n d\theta$.
END_DOC
double precision :: fact
integer :: n,p

7
src/ao_one_e_integrals/pot_ao_pseudo_ints.irp.f
View File

@ -104,13 +104,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral_local, (ao_num,ao_num)]
pseudo_dz_k_transp(1,k), &
A_center,power_A,alpha,B_center,power_B,beta,C_center)
!if ((k==nucl_num).and.(num_A == nucl_num).and.(num_B == nucl_num)) then
!print *, pseudo_klocmax,pseudo_v_k_transp (1,k),pseudo_n_k_transp (1,k),pseudo_dz_k_transp(1,k)
!print *, A_center(1:3), power_A
!print *, B_center(1:3), power_B
!print *, C_center(1:3)
!print *, c
!endif
enddo
ao_pseudo_integral_local(i,j) = ao_pseudo_integral_local(i,j) +&
ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i)*c

20
src/ao_two_e_erf_integrals/map_integrals_erf.irp.f
View File

@ -6,7 +6,7 @@ use map_module
BEGIN_PROVIDER [ type(map_type), ao_integrals_erf_map ]
implicit none
BEGIN_DOC
! AO integrals
! |AO| integrals
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_erf_cache, (0:64*64*64*64) ]
use map_module
implicit none
BEGIN_DOC
! Cache of AO integrals for fast access
! Cache of |AO| integrals for fast access
END_DOC
PROVIDE ao_bielec_integrals_erf_in_map
integer :: i,j,k,l,ii
@ -64,7 +64,7 @@ subroutine insert_into_ao_integrals_erf_map(n_integrals,buffer_i, buffer_values)
use map_module
implicit none
BEGIN_DOC
! Create new entry into AO map
! Create new entry into |AO| map
END_DOC
integer, intent(in) :: n_integrals
@ -78,7 +78,7 @@ double precision function get_ao_bielec_integral_erf(i,j,k,l,map) result(result)
use map_module
implicit none
BEGIN_DOC
! Gets one AO bi-electronic integral from the AO map
! Gets one |AO| two-electron integral from the |AO| map
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
@ -117,7 +117,7 @@ end
subroutine get_ao_bielec_integrals_erf(j,k,l,sze,out_val)
use map_module
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! Gets multiple |AO| two-electron integral from the |AO| map .
! All i are retrieved for j,k,l fixed.
END_DOC
implicit none
@ -146,7 +146,7 @@ subroutine get_ao_bielec_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! Gets multiple |AO| two-electron integrals from the |AO| map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
integer, intent(in) :: j,k,l, sze
@ -188,7 +188,7 @@ function get_ao_erf_map_size()
implicit none
integer (map_size_kind) :: get_ao_erf_map_size
BEGIN_DOC
! Returns the number of elements in the AO map
! Returns the number of elements in the |AO| map
END_DOC
get_ao_erf_map_size = ao_integrals_erf_map % n_elements
end
@ -196,7 +196,7 @@ end
subroutine clear_ao_erf_map
implicit none
BEGIN_DOC
! Frees the memory of the AO map
! Frees the memory of the |AO| map
END_DOC
call map_deinit(ao_integrals_erf_map)
FREE ao_integrals_erf_map
@ -208,7 +208,7 @@ subroutine dump_ao_integrals_erf(filename)
use map_module
implicit none
BEGIN_DOC
! Save to disk the $ao integrals
! Save to disk the |AO| erf integrals
END_DOC
character*(*), intent(in) :: filename
integer(cache_key_kind), pointer :: key(:)
@ -238,7 +238,7 @@ end
integer function load_ao_integrals_erf(filename)
implicit none
BEGIN_DOC
! Read from disk the $ao integrals
! Read from disk the |AO| erf integrals
END_DOC
character*(*), intent(in) :: filename
integer*8 :: i

18
src/cis/30.cis.bats → src/cis/20.cis.bats
View File

@ -3,17 +3,11 @@
source $QP_ROOT/tests/bats/common.bats.sh
function run() {
if [[ -z $5 ]] ; then
S2=1
else
S2=0
fi
thresh=1.e-6
test_exe cis || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 3
ezfio set determinants s2_eig $S2
ezfio set davidson threshold_davidson 1.e-12
echo "Write" > $1/mo_two_e_integrals/disk_access_mo_integrals
qp_set_frozen_core $1
@ -29,7 +23,7 @@ function run() {
@test "HBO" {
run hbo.ezfio -100.018582307658 -99.77695116779833 -99.74105601962573 x
run hbo.ezfio -100.018582259097 -99.7127500068768 -99.6982683641297
}
@test "H2O" {
@ -41,7 +35,7 @@ function run() {
}
@test "C2H2" {
run c2h2.ezfio -12.1214401949631 -11.95227840126497 -11.91537223579299 x
run c2h2.ezfio -12.1214401949634 -11.8824874421211 -11.8682310791620
}
@test "ClO" {
@ -57,15 +51,15 @@ function run() {
}
@test "HCN" {
run hcn.ezfio -92.88717500038086 -92.69765690338815 -92.66095614790936 x
run hcn.ezfio -92.8871750003811 -92.6250263755063 -92.6089719143274
}
@test "N2" {
run n2.ezfio -108.9834897853052 -108.7538426008862 -108.7142633124650 x
run n2.ezfio -108.983489785305 -108.670192549322 -108.649653940027
}
@test "SiH2_3B1" {
run sih2_3b1.ezfio -289.952916622430 -289.901707301173 -289.715063453770
run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380
}
@test "SO" {
@ -77,7 +71,7 @@ function run() {
}
@test "CO2" {
run co2.ezfio -187.6507108861505 -187.3564970712329 -187.3277981565893 x
run co2.ezfio -187.650710886151 -187.300746249524 -187.291641359067
}
@test "F2" {

25
src/cis/cis.irp.f
View File

@ -1,7 +1,7 @@
program cis
implicit none
BEGIN_DOC
! Configuration Interaction with Single excitations.
! Configuration Interaction with Single excitations.
END_DOC
read_wf = .False.
SOFT_TOUCH read_wf
@ -10,23 +10,26 @@ end
subroutine run
implicit none
integer :: i
integer :: i
call H_apply_cis
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
do i = 1,N_states
print *, i, CI_energy(i)
print *, i, CI_energy(i)
enddo
print*,'******************************'
print*,'Excitation energy '
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
endif
call ezfio_set_cis_energy(CI_energy)
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction
end

125
src/cisd/30.cisd.bats Normal file
View File

@ -0,0 +1,125 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
function run() {
thresh=1.e-6
test_exe cisd || skip
qp_edit -c $1
ezfio set_file $1
ezfio set determinants n_states 2
ezfio set davidson threshold_davidson 1.e-12
ezfio set davidson n_states_diag 24
qp_run cisd $1
energy1="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 1)"
energy2="$(ezfio get cisd energy | tr '[]' ' ' | cut -d ',' -f 2)"
eq $energy1 $2 $thresh
eq $energy2 $3 $thresh
}
@test "HBO" {
run hbo.ezfio -100.2019254455993 -99.79484127741013
}
@test "H2O" {
run h2o.ezfio -76.22975602077072 -75.80609108747208
}
@test "[Cu(NH3)4]2+" {
qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
run cu_nh3_4_2plus.ezfio -1862.98685486633 -1862.68819645070
}
@test "C2H2" {
qp_set_mo_class c2h2.ezfio -act "[1-30]" -del "[31-36]"
run c2h2.ezfio -12.3566731164213 -11.9495394759914
}
@test "ClO" {
run clo.ezfio -534.5404021326773 -534.3818725793897
}
@test "DHNO" {
qp_set_mo_class dhno.ezfio -core "[1-7]" -act "[8-64]"
run dhno.ezfio -130.458814562403 -130.356308303681
}
@test "H3COH" {
run h3coh.ezfio -115.204958752377 -114.755913828245
}
@test "HCN" {
qp_set_mo_class hcn.ezfio -core "[1,2]" -act "[3-40]" -del "[41-55]"
run hcn.ezfio -93.0776334511721 -92.6684633795506
}
@test "N2" {
qp_set_mo_class n2.ezfio -core "[1,2]" -act "[3-40]" -del "[41-60]"
run n2.ezfio -109.275693633982 -108.757794570948
}
@test "SiH2_3B1" {
run sih2_3b1.ezfio -290.015949171697 -289.805036176618
}
@test "SO" {
run so.ezfio -26.0131812819785 -25.7053111980226
}
@test "CH4" {
qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
run ch4.ezfio -40.2403916878857 -39.8433229646061
}
@test "CO2" {
qp_set_mo_class co2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-42]"
run co2.ezfio -187.959378390998 -187.432502050556
}
@test "F2" {
qp_set_mo_class f2.ezfio -core "[1,2]" -act "[3-30]" -del "[31-62]"
run f2.ezfio -199.056829527539 -198.731828008346
}
@test "HCO" {
run hco.ezfio -113.288687359997 -113.122945162967
}
@test "NH3" {
qp_set_mo_class nh3.ezfio -core "[1-4]" -act "[5-72]"
run nh3.ezfio -56.2447484835843 -55.9521689975716
}
@test "SiH3" {
run sih3.ezfio -5.57096611856522 -5.30950347928823
}
@test "ClF" {
run clf.ezfio -559.162476603880 -558.792395927088
}
@test "H2O2" {
qp_set_mo_class h2o2.ezfio -core "[1-2]" -act "[3-24]" -del "[25-38]"
run h2o2.ezfio -151.003775695363 -150.650247854914
}
@test "H2S" {
run h2s.ezfio -398.853701416768 -398.519020035337
}
@test "N2H4" {
qp_set_mo_class n2h4.ezfio -core "[1-2]" -act "[3-24]" -del "[25-48]"
run n2h4.ezfio -111.366247464687 -110.990795989548
}
@test "OH" {
run oh.ezfio -75.6087472926588 -75.5370393736601
}
@test "SO2" {
qp_set_mo_class so2.ezfio -core "[1-8]" -act "[9-87]"
run so2.ezfio -41.5746738710350 -41.3800467740750
}

14
src/cisd/cisd.irp.f
View File

@ -14,13 +14,21 @@ subroutine run
call H_apply_cisd
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
do i = 1,N_states
print *, 'energy = ',CI_energy(i), &
'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
print *, i, CI_energy(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
endif
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction_truncated(1.d-12)
call save_wavefunction
call ezfio_set_cisd_energy(CI_energy)
end

20
src/davidson/davidson_parallel.irp.f
View File

@ -21,6 +21,9 @@ end
subroutine davidson_run_slave(thread,iproc)
use f77_zmq
implicit none
BEGIN_DOC
! Slave routine for Davidson's diagonalization.
END_DOC
integer, intent(in) :: thread, iproc
@ -154,6 +157,9 @@ end subroutine
subroutine davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Push the results of $H|U \rangle$ from a worker to the master.
END_DOC
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id, imin, imax
@ -197,6 +203,9 @@ end subroutine
subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Pull the results of $H|U \rangle$ on the master.
END_DOC
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
integer ,intent(out) :: task_id, imin, imax
@ -240,6 +249,9 @@ end subroutine
subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze, N_st)
use f77_zmq
implicit none
BEGIN_DOC
! Routine collecting the results of the workers in Davidson's algorithm.
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: sze, N_st
@ -283,13 +295,13 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
use f77_zmq
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
! H_jj : array of $\langle j|H|j \rangle$
!
! S2_jj : array of <j|S^2|j>
! S2_jj : array of $\langle j|S^2|j \rangle$
END_DOC
integer, intent(in) :: N_st, sze
double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
@ -436,7 +448,7 @@ end
BEGIN_PROVIDER [ integer, nthreads_davidson ]
implicit none
BEGIN_DOC
! Number of threads for Davdison
! Number of threads for Davidson
END_DOC
nthreads_davidson = nproc
character*(32) :: env

114
src/davidson/diagonalization_hs2_dressed.irp.f
View File

@ -122,7 +122,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
double precision :: to_print(3,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax, istate
double precision :: r1, r2
double precision :: r1, r2, alpha
logical :: state_ok(N_st_diag*davidson_sze_max)
integer :: nproc_target
include 'constants.include.F'
@ -318,58 +318,33 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
endif
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! Compute s_kl = <u_k | W_l> = <u_k| S2 |u_l>
! -------------------------------------------
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
0.d0, h, size(h,1))
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), S, size(S,1), &
0.d0, s_, size(s_,1))
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
! -------------------------------------------
! ! Diagonalize S^2
! ! ---------------
!
! call lapack_diag(s2,y,s_,size(s_,1),shift2)
!
!
! ! Rotate H in the basis of eigenfunctions of s2
! ! ---------------------------------------------
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('T','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
!
! ! Damp interaction between different spin states
! ! ------------------------------------------------
!
! do k=1,shift2
! do l=1,shift2
! if (dabs(s2(k) - s2(l)) > 1.d0) then
! h(k,l) = h(k,l)*(max(0.d0,1.d0 - dabs(s2(k) - s2(l))))
! endif
! enddo
! enddo
!
! ! Rotate back H
! ! -------------
!
! call dgemm('N','T',shift2,shift2,shift2, &
! 1.d0, h, size(h,1), y, size(y,1), &
! 0.d0, s_tmp, size(s_tmp,1))
!
! call dgemm('N','N',shift2,shift2,shift2, &
! 1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
! 0.d0, h, size(h,1))
! Penalty method
! --------------
if (s2_eig) then
h = s_
do k=1,shift2
h(k,k) = h(k,k) + S_z2_Sz - expected_s2
enddo
alpha = 0.1d0
else
alpha = 0.d0
endif
call dgemm('T','N', shift2, shift2, sze, &
1.d0, U, size(U,1), W, size(W,1), &
alpha , h, size(h,1))
! Diagonalize h
! -------------
@ -389,7 +364,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
do k=1,shift2
s2(k) = s_(k,k) + S_z2_Sz
s2(k) = s_(k,k) + S_z2_Sz
enddo
if (only_expected_s2) then
@ -475,42 +450,21 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
! Compute residual vector and davidson step
! -----------------------------------------
if (only_expected_s2) then
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
* (1.d0 + expected_s2 * U(i,shift2+k) - (S(i,shift2+k) + S_z2_Sz) &
)/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
endif
enddo
else
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
endif
do k=1,N_st_diag
do i=1,sze
U(i,shift2+k) = &
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
/max(H_jj(i) - lambda (k),1.d-2)
enddo
endif
if (k <= N_st) then
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
to_print(1,k) = lambda(k) + nuclear_repulsion
to_print(2,k) = s2(k)
to_print(3,k) = residual_norm(k)
endif
enddo
write(6,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st)
call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)

28
src/davidson/diagonalize_ci.irp.f
View File

@ -2,7 +2,7 @@
BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ]
implicit none
BEGIN_DOC
! N_states lowest eigenvalues of the CI matrix
! :c:data:`n_states` lowest eigenvalues of the |CI| matrix
END_DOC
integer :: j
@ -23,7 +23,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, CI_eigenvectors, (N_det,N_states_diag) ]
&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2, (N_states_diag) ]
BEGIN_DOC
! Eigenvectors/values of the CI matrix
! Eigenvectors/values of the |CI| matrix
END_DOC
implicit none
double precision :: ovrlp,u_dot_v
@ -32,7 +32,7 @@ END_PROVIDER
logical, allocatable :: good_state_array(:)
double precision, allocatable :: s2_values_tmp(:)
integer :: i_other_state
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
double precision, allocatable :: eigenvectors(:,:), eigenvalues(:), H_prime(:,:)
integer :: i_state
double precision :: e_0
integer :: i,j,k
@ -42,7 +42,7 @@ END_PROVIDER
logical :: converged
PROVIDE threshold_davidson nthreads_davidson
! Guess values for the "N_states" states of the CI_eigenvectors
! Guess values for the "N_states" states of the |CI| eigenvectors
do j=1,min(N_states,N_det)
do i=1,N_det
CI_eigenvectors(i,j) = psi_coef(i,j)
@ -98,12 +98,19 @@ END_PROVIDER
else if (diag_algorithm == "Lapack") then
print *, 'Diagonalization of H using Lapack'
allocate (eigenvectors(size(H_matrix_all_dets,1),N_det))
allocate (eigenvalues(N_det))
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
CI_electronic_energy(:) = 0.d0
if (s2_eig) then
double precision, parameter :: alpha = 0.1d0
allocate (H_prime(N_det,N_det) )
H_prime(1:N_det,1:N_det) = H_matrix_all_dets(1:N_det,1:N_det) + &
alpha * S2_matrix_all_dets(1:N_det,1:N_det)
do j=1,N_det
H_prime(j,j) = H_prime(j,j) + alpha*(S_z2_Sz - expected_s2)
enddo
call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
CI_electronic_energy(:) = 0.d0
i_state = 0
allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(N_det))
@ -165,6 +172,9 @@ END_PROVIDER
deallocate(index_good_state_array,good_state_array)
deallocate(s2_eigvalues)
else
call lapack_diag(eigenvalues,eigenvectors, &
H_matrix_all_dets,size(H_matrix_all_dets,1),N_det)
CI_electronic_energy(:) = 0.d0
call u_0_S2_u_0(CI_eigenvectors_s2,eigenvectors,N_det,psi_det,N_int,&
min(N_det,N_states_diag),size(eigenvectors,1))
! Select the "N_states_diag" states of lowest energy
@ -183,8 +193,8 @@ END_PROVIDER
subroutine diagonalize_CI
implicit none
BEGIN_DOC
! Replace the coefficients of the CI states by the coefficients of the
! eigenstates of the CI matrix
! Replace the coefficients of the |CI| states by the coefficients of the
! eigenstates of the |CI| matrix.
END_DOC
integer :: i,j
do j=1,N_states

8
src/davidson/u0_h_u0.irp.f
View File

@ -25,7 +25,7 @@ subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$.
!
! Assumes that the determinants are in psi_det
!
@ -80,7 +80,7 @@ subroutine H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,ishift,
use bitmasks
implicit none
BEGIN_DOC
! Computes v_t = H|u_t> and s_t = S^2 |u_t>
! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
!
! Default should be 1,N_det,0,1
END_DOC
@ -110,7 +110,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
use bitmasks
implicit none
BEGIN_DOC
! Computes v_t = H|u_t> and s_t = S^2 |u_t>
! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
!
! Default should be 1,N_det,0,1
END_DOC
@ -472,7 +472,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
! Computes $E_0 = \frac{\langle u_0|H|u_0 \rangle}{\langle u_0|u_0 \rangle}$
!
! n : number of determinants
!

8
src/davidson/u0_wee_u0.irp.f
View File

@ -15,7 +15,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp(v_0,s_0,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
! Computes $v_0 = H|u_0\rangle$ and $s_0 = S^2 |u_0\rangle$
!
! Assumes that the determinants are in psi_det
!
@ -69,7 +69,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work(v_t,s_t,u_t,N_st,sze,istart,iend,
use bitmasks
implicit none
BEGIN_DOC
! Computes v_t = H|u_t> and s_t = S^2 |u_t>
! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
!
! Default should be 1,N_det,0,1
END_DOC
@ -99,7 +99,7 @@ subroutine H_S2_u_0_bielec_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istar
use bitmasks
implicit none
BEGIN_DOC
! Computes v_t = H|u_t> and s_t = S^2 |u_t>
! Computes $v_t = H|u_t\rangle$ and $s_t = S^2 |u_t\rangle$
!
! Default should be 1,N_det,0,1
END_DOC
@ -461,7 +461,7 @@ subroutine u_0_H_u_0_bielec(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
! Computes $E_0 = \frac{ \langle u_0|H|u_0\rangle}{\langle u_0|u_0 \rangle}$.
!
! n : number of determinants
!

32
src/determinants/connected_to_ref.irp.f
View File

@ -31,7 +31,7 @@ logical function is_in_wavefunction(key,Nint)
use bitmasks
implicit none
BEGIN_DOC
! True if the determinant ``det`` is in the wave function
! |true| if the determinant ``det`` is in the wave function
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key(Nint,2)
@ -151,13 +151,15 @@ end
logical function is_connected_to(key,keys,Nint,Ndet)
use bitmasks
implicit none
BEGIN_DOC
! Returns |true| if determinant ``key`` is connected to ``keys``
END_DOC
integer, intent(in) :: Nint, Ndet
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
integer :: i, l
integer :: degree_x2
logical, external :: is_generable_cassd
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
@ -174,7 +176,6 @@ logical function is_connected_to(key,keys,Nint,Ndet)
if (degree_x2 > 4) then
cycle
else
! if(.not. is_generable_cassd(keys(1,1,i), key(1,1), Nint)) cycle !!!Nint==1 !!!!!
is_connected_to = .true.
return
endif
@ -182,30 +183,14 @@ logical function is_connected_to(key,keys,Nint,Ndet)
end
logical function is_generable_cassd(det1, det2, Nint) !!! TEST Cl HARD !!!!!
use bitmasks
implicit none
integer, intent(in) :: Nint
integer(bit_kind) :: det1(Nint, 2), det2(Nint, 2)
integer :: degree, f, exc(0:2, 2, 2), h1, h2, p1, p2, s1, s2, t
double precision :: phase
is_generable_cassd = .false.
call get_excitation(det1, det2, exc, degree, phase, Nint)
if(degree == -1) return
if(degree == 0) then
is_generable_cassd = .true.
return
end if
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
if(degree == 1 .and. h1 <= 11) is_generable_cassd = .true.
if(degree == 2 .and. h1 <= 11 .and. h2 <= 11) is_generable_cassd = .true.
end function
logical function is_connected_to_by_mono(key,keys,Nint,Ndet)
use bitmasks
implicit none
BEGIN_DOC
! Returns |true| is ``key`` is connected to ``keys`` by a single excitation.
END_DOC
integer, intent(in) :: Nint, Ndet
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)
@ -351,6 +336,9 @@ end
integer function connected_to_ref_by_mono(key,keys,Nint,N_past_in,Ndet)
use bitmasks
implicit none
BEGIN_DOC
! Returns |true| is ``key`` is connected to the reference by a single excitation.
END_DOC
integer, intent(in) :: Nint, N_past_in, Ndet
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
integer(bit_kind), intent(in) :: key(Nint,2)

4
src/determinants/create_excitations.irp.f
View File

@ -1,7 +1,7 @@
subroutine do_mono_excitation(key_in,i_hole,i_particle,ispin,i_ok)
implicit none
BEGIN_DOC
! Apply the mono excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
! Apply the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of spin = ispin
! on key_in
! ispin = 1 == alpha
! ispin = 2 == beta
@ -41,7 +41,7 @@ end
logical function is_spin_flip_possible(key_in,i_flip,ispin)
implicit none
BEGIN_DOC
! returns .True. if the spin-flip of spin ispin in the orbital i_flip is possible
! returns |true| if the spin-flip of spin ispin in the orbital i_flip is possible
! on key_in
END_DOC
integer, intent(in) :: i_flip,ispin

532
src/determinants/density_matrix.irp.f
View File

@ -2,143 +2,135 @@
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta_average, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix for each state
! $\alpha$ and $\beta$ one-body density matrix for each state
END_DOC
integer :: i
one_body_dm_mo_alpha_average = 0.d0
one_body_dm_mo_beta_average = 0.d0
do i = 1,N_states
one_body_dm_mo_alpha_average(:,:) += one_body_dm_mo_alpha(:,:,i) * state_average_weight(i)
one_body_dm_mo_beta_average(:,:) += one_body_dm_mo_beta(:,:,i) * state_average_weight(i)
one_body_dm_mo_alpha_average(:,:) += one_body_dm_mo_alpha(:,:,i) * state_average_weight(i)
one_body_dm_mo_beta_average(:,:) += one_body_dm_mo_beta(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_diff, (mo_tot_num,mo_tot_num,2:N_states) ]
implicit none
BEGIN_DOC
! Difference of the one-body density matrix with respect to the ground state
END_DOC
integer :: i,j, istate
do istate=2,N_states
do j=1,mo_tot_num
do i=1,mo_tot_num
one_body_dm_mo_diff(i,j,istate) = &
one_body_dm_mo_alpha(i,j,istate) - one_body_dm_mo_alpha(i,j,1) + &
one_body_dm_mo_beta (i,j,istate) - one_body_dm_mo_beta (i,j,1)
implicit none
BEGIN_DOC
! Difference of the one-body density matrix with respect to the ground state
END_DOC
integer :: i,j, istate
do istate=2,N_states
do j=1,mo_tot_num
do i=1,mo_tot_num
one_body_dm_mo_diff(i,j,istate) = &
one_body_dm_mo_alpha(i,j,istate) - one_body_dm_mo_alpha(i,j,1) +&
one_body_dm_mo_beta (i,j,istate) - one_body_dm_mo_beta (i,j,1)
enddo
enddo
enddo
double precision :: trace
trace = 0.d0
do i=1,mo_tot_num
trace += one_body_dm_mo_diff(i,i,istate)
enddo
print *, irp_here, trace
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
implicit none
integer :: i,j,ispin,istate
ispin = 1
BEGIN_PROVIDER [ double precision, one_body_dm_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
implicit none
integer :: i,j,ispin,istate
ispin = 1
do istate = 1, N_states
do j = 1, mo_tot_num
do i = 1, mo_tot_num
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate)
do j = 1, mo_tot_num
do i = 1, mo_tot_num
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_alpha(i,j,istate)
enddo
enddo
enddo
enddo
ispin = 2
ispin = 2
do istate = 1, N_states
do j = 1, mo_tot_num
do i = 1, mo_tot_num
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate)
do j = 1, mo_tot_num
do i = 1, mo_tot_num
one_body_dm_mo_spin_index(i,j,istate,ispin) = one_body_dm_mo_beta(i,j,istate)
enddo
enddo
enddo
enddo
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
implicit none
integer :: i,j,ispin,istate
ispin = 1
do istate = 1, N_states
do j = 1, mo_tot_num
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate)
do i = j+1, mo_tot_num
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
enddo
BEGIN_PROVIDER [ double precision, one_body_dm_dagger_mo_spin_index, (mo_tot_num,mo_tot_num,N_states,2) ]
implicit none
integer :: i,j,ispin,istate
ispin = 1
do istate = 1, N_states
do j = 1, mo_tot_num
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_alpha(j,j,istate)
do i = j+1, mo_tot_num
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_alpha(i,j,istate)
enddo
enddo
enddo
enddo
ispin = 2
do istate = 1, N_states
do j = 1, mo_tot_num
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate)
do i = j+1, mo_tot_num
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
enddo
ispin = 2
do istate = 1, N_states
do j = 1, mo_tot_num
one_body_dm_dagger_mo_spin_index(j,j,istate,ispin) = 1 - one_body_dm_mo_beta(j,j,istate)
do i = j+1, mo_tot_num
one_body_dm_dagger_mo_spin_index(i,j,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
one_body_dm_dagger_mo_spin_index(j,i,istate,ispin) = -one_body_dm_mo_beta(i,j,istate)
enddo
enddo
enddo
enddo
END_PROVIDER
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo_alpha, (mo_tot_num,mo_tot_num,N_states) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_mo_beta, (mo_tot_num,mo_tot_num,N_states) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix for each state
END_DOC
integer :: j,k,l,m,k_a,k_b
integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:)
integer :: krow, kcol, lrow, lcol
PROVIDE psi_det
implicit none
BEGIN_DOC
! $\alpha$ and $\beta$ one-body density matrix for each state
END_DOC
integer :: j,k,l,m,k_a,k_b
integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl
double precision :: phase
integer :: h1,h2,p1,p2,s1,s2, degree
integer(bit_kind) :: tmp_det(N_int,2), tmp_det2(N_int)
integer :: exc(0:2,2),n_occ(2)
double precision, allocatable :: tmp_a(:,:,:), tmp_b(:,:,:)
integer :: krow, kcol, lrow, lcol
PROVIDE psi_det
one_body_dm_mo_alpha = 0.d0
one_body_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num,&
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
!$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns, &
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns, &
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique, &
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values, &
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,k_a,k_b,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
!$OMP tmp_a, tmp_b, n_occ, krow, kcol, lrow, lcol, tmp_det, tmp_det2)&
!$OMP SHARED(psi_det,psi_coef,N_int,N_states,elec_alpha_num, &
!$OMP elec_beta_num,one_body_dm_mo_alpha,one_body_dm_mo_beta,N_det,&
!$OMP mo_tot_num,psi_bilinear_matrix_rows,psi_bilinear_matrix_columns,&
!$OMP psi_bilinear_matrix_transp_rows, psi_bilinear_matrix_transp_columns,&
!$OMP psi_bilinear_matrix_order_reverse, psi_det_alpha_unique, psi_det_beta_unique,&
!$OMP psi_bilinear_matrix_values, psi_bilinear_matrix_transp_values,&
!$OMP N_det_alpha_unique,N_det_beta_unique,irp_here)
allocate(tmp_a(mo_tot_num,mo_tot_num,N_states), tmp_b(mo_tot_num,mo_tot_num,N_states) )
tmp_a = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_a=1,N_det
krow = psi_bilinear_matrix_rows(k_a)
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
ck = psi_bilinear_matrix_values(k_a,m)*psi_bilinear_matrix_values(k_a,m)
@ -147,11 +139,11 @@ END_PROVIDER
tmp_a(j,j,m) += ck
enddo
enddo
if (k_a == N_det) cycle
l = k_a+1
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
! Fix beta determinant, loop over alphas
do while ( lcol == kcol )
tmp_det2(:) = psi_det_alpha_unique(:, lrow)
@ -168,33 +160,33 @@ END_PROVIDER
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
lrow = psi_bilinear_matrix_rows(l)
lcol = psi_bilinear_matrix_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_body_dm_mo_alpha(:,:,:) = one_body_dm_mo_alpha(:,:,:) + tmp_a(:,:,:)
!$OMP END CRITICAL
deallocate(tmp_a)
tmp_b = 0.d0
!$OMP DO SCHEDULE(dynamic,64)
do k_b=1,N_det
krow = psi_bilinear_matrix_transp_rows(k_b)
krow = psi_bilinear_matrix_transp_rows(k_b)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_transp_columns(k_b)
kcol = psi_bilinear_matrix_transp_columns(k_b)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:N_int,1) = psi_det_alpha_unique(1:N_int,krow)
tmp_det(1:N_int,2) = psi_det_beta_unique (1:N_int,kcol)
! Diagonal part
! -------------
call bitstring_to_list_ab(tmp_det, occ, n_occ, N_int)
do m=1,N_states
ck = psi_bilinear_matrix_transp_values(k_b,m)*psi_bilinear_matrix_transp_values(k_b,m)
@ -203,11 +195,11 @@ END_PROVIDER
tmp_b(j,j,m) += ck
enddo
enddo
if (k_b == N_det) cycle
l = k_b+1
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
! Fix beta determinant, loop over alphas
do while ( lrow == krow )
tmp_det2(:) = psi_det_beta_unique(:, lcol)
@ -224,28 +216,28 @@ END_PROVIDER
endif
l = l+1
if (l>N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
lrow = psi_bilinear_matrix_transp_rows(l)
lcol = psi_bilinear_matrix_transp_columns(l)
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_body_dm_mo_beta(:,:,:) = one_body_dm_mo_beta(:,:,:) + tmp_b(:,:,:)
!$OMP END CRITICAL
deallocate(tmp_b)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_alpha, (mo_tot_num,mo_tot_num) ]
&BEGIN_PROVIDER [ double precision, one_body_single_double_dm_mo_beta, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Alpha and beta one-body density matrix for each state
! $\alpha$ and $\beta$ one-body density matrix for each state
END_DOC
integer :: j,k,l,m
integer :: occ(N_int*bit_kind_size,2)
double precision :: ck, cl, ckl
@ -253,19 +245,19 @@ END_PROVIDER
integer :: h1,h2,p1,p2,s1,s2, degree
integer :: exc(0:2,2,2),n_occ_alpha
double precision, allocatable :: tmp_a(:,:), tmp_b(:,:)
integer :: degree_respect_to_HF_k
integer :: degree_respect_to_HF_l
integer :: degree_respect_to_HF_k
integer :: degree_respect_to_HF_l
PROVIDE elec_alpha_num elec_beta_num
one_body_single_double_dm_mo_alpha = 0.d0
one_body_single_double_dm_mo_beta = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc, &
!$OMP tmp_a, tmp_b, n_occ_alpha,degree_respect_to_HF_k,degree_respect_to_HF_l)&
!$OMP SHARED(ref_bitmask,psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
!$OMP elec_beta_num,one_body_single_double_dm_mo_alpha,one_body_single_double_dm_mo_beta,N_det,&
!$OMP mo_tot_num)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,m,occ,ck, cl, ckl,phase,h1,h2,p1,p2,s1,s2, degree,exc,&
!$OMP tmp_a, tmp_b, n_occ_alpha,degree_respect_to_HF_k,degree_respect_to_HF_l)&
!$OMP SHARED(ref_bitmask,psi_det,psi_coef,N_int,N_states,state_average_weight,elec_alpha_num,&
!$OMP elec_beta_num,one_body_single_double_dm_mo_alpha,one_body_single_double_dm_mo_beta,N_det,&
!$OMP mo_tot_num)
allocate(tmp_a(mo_tot_num,mo_tot_num), tmp_b(mo_tot_num,mo_tot_num) )
tmp_a = 0.d0
tmp_b = 0.d0
@ -309,8 +301,8 @@ END_PROVIDER
tmp_b(p1,h1) += ckl
endif
enddo
enddo
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
one_body_single_double_dm_mo_alpha = one_body_single_double_dm_mo_alpha + tmp_a
@ -321,171 +313,145 @@ END_PROVIDER
deallocate(tmp_a,tmp_b)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_mo, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! One-body density matrix
END_DOC
one_body_dm_mo = one_body_dm_mo_alpha_average + one_body_dm_mo_beta_average
implicit none
BEGIN_DOC
! One-body density matrix
END_DOC
one_body_dm_mo = one_body_dm_mo_alpha_average + one_body_dm_mo_beta_average
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_spin_density_mo, (mo_tot_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! rho(alpha) - rho(beta)
END_DOC
one_body_spin_density_mo = one_body_dm_mo_alpha_average - one_body_dm_mo_beta_average
implicit none
BEGIN_DOC
! $\rho(\alpha) - \rho(\beta)$
END_DOC
one_body_spin_density_mo = one_body_dm_mo_alpha_average - one_body_dm_mo_beta_average
END_PROVIDER
subroutine set_natural_mos
implicit none
BEGIN_DOC
! Set natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
END_DOC
character*(64) :: label
double precision, allocatable :: tmp(:,:)
label = "Natural"
call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,mo_occ,label)
soft_touch mo_occ
implicit none
BEGIN_DOC
! Set natural orbitals, obtained by diagonalization of the one-body density matrix
! in the |MO| basis
END_DOC
character*(64) :: label
double precision, allocatable :: tmp(:,:)
label = "Natural"
call mo_as_svd_vectors_of_mo_matrix_eig(one_body_dm_mo,size(one_body_dm_mo,1),mo_tot_num,mo_tot_num,mo_occ,label)
soft_touch mo_occ
end
subroutine save_natural_mos
implicit none
BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in the MO basis
END_DOC
call set_natural_mos
call save_mos
implicit none
BEGIN_DOC
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
! the |MO| basis
END_DOC
call set_natural_mos
call save_mos
end
BEGIN_PROVIDER [ double precision, l3_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weight of the states in the selection : 1/(sum_i |c_i|^3)
END_DOC
integer :: i,k
double precision :: c
do i=1,N_states
l3_weight(i) = 1.d-31
do k=1,N_det
c = psi_coef(k,i)*psi_coef(k,i)
l3_weight(i) = l3_weight(i) + c*abs(psi_coef(k,i))
enddo
l3_weight(i) = min(1.d0/l3_weight(i), 100.d0)
enddo
if (mpi_master) then
print *, ''
print *, 'L3 weights'
print *, '----------'
print *, ''
print *, l3_weight(1:N_states)
print *, ''
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, c0_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weight of the states in the selection : 1/c_0^2
END_DOC
if (N_states > 1) then
integer :: i
double precision :: c
do i=1,N_states
c0_weight(i) = 1.d-31
c = maxval(psi_coef(:,i) * psi_coef(:,i))
c0_weight(i) = 1.d0/(c+1.d-20)
enddo
c = 1.d0/minval(c0_weight(:))
do i=1,N_states
c0_weight(i) = c0_weight(i) * c
enddo
else
c0_weight = 1.d0
endif
implicit none
BEGIN_DOC
! Weight of the states in the selection : $\frac{1}{c_0^2}$.
END_DOC
if (N_states > 1) then
integer :: i
double precision :: c
do i=1,N_states
c0_weight(i) = 1.d-31
c = maxval(psi_coef(:,i) * psi_coef(:,i))
c0_weight(i) = 1.d0/(c+1.d-20)
enddo
c = 1.d0/minval(c0_weight(:))
do i=1,N_states
c0_weight(i) = c0_weight(i) * c
enddo
else
c0_weight = 1.d0
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weights in the state-average calculation of the density matrix
END_DOC
logical :: exists
state_average_weight(:) = 1.d0
if (used_weight == 0) then
state_average_weight(:) = c0_weight(:)
else if (used_weight == 1) then
state_average_weight(:) = 1./N_states
else if (used_weight == 3) then
state_average_weight(:) = l3_weight
else
call ezfio_has_determinants_state_average_weight(exists)
if (exists) then
call ezfio_get_determinants_state_average_weight(state_average_weight)
endif
endif
state_average_weight(:) = state_average_weight(:)+1.d-31
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
implicit none
BEGIN_DOC
! Weights in the state-average calculation of the density matrix
END_DOC
logical :: exists
state_average_weight(:) = 1.d0
if (used_weight == 0) then
state_average_weight(:) = c0_weight(:)
else if (used_weight == 1) then
state_average_weight(:) = 1./N_states
else
call ezfio_has_determinants_state_average_weight(exists)
if (exists) then
call ezfio_get_determinants_state_average_weight(state_average_weight)
endif
endif
state_average_weight(:) = state_average_weight(:)+1.d-31
state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:)))
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_spin_density_ao, (ao_num,ao_num) ]
BEGIN_DOC
! one body spin density matrix on the AO basis : rho_AO(alpha) - rho_AO(beta)
END_DOC
implicit none
integer :: i,j,k,l
double precision :: dm_mo
one_body_spin_density_ao = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
dm_mo = one_body_spin_density_mo(j,i)
! if(dabs(dm_mo).le.1.d-10)cycle
one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
enddo
BEGIN_DOC
! One body spin density matrix on the |AO| basis : $\rho_{AO}(\alpha) - \rho_{AO}(\beta)$
END_DOC
implicit none
integer :: i,j,k,l
double precision :: dm_mo
one_body_spin_density_ao = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
dm_mo = one_body_spin_density_mo(j,i)
! if(dabs(dm_mo).le.1.d-10)cycle
one_body_spin_density_ao(l,k) += mo_coef(k,i) * mo_coef(l,j) * dm_mo
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_body_dm_ao_alpha, (ao_num,ao_num) ]
&BEGIN_PROVIDER [ double precision, one_body_dm_ao_beta, (ao_num,ao_num) ]
BEGIN_DOC
! one body density matrix on the AO basis : rho_AO(alpha) , rho_AO(beta)
END_DOC
implicit none
integer :: i,j,k,l
double precision :: mo_alpha,mo_beta
one_body_dm_ao_alpha = 0.d0
one_body_dm_ao_beta = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
mo_alpha = one_body_dm_mo_alpha_average(j,i)
mo_beta = one_body_dm_mo_beta_average(j,i)
! if(dabs(dm_mo).le.1.d-10)cycle
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
enddo
BEGIN_DOC
! One body density matrix on the |AO| basis : $\rho_{AO}(\alpha), \rho_{AO}(\beta)$.
END_DOC
implicit none
integer :: i,j,k,l
double precision :: mo_alpha,mo_beta
one_body_dm_ao_alpha = 0.d0
one_body_dm_ao_beta = 0.d0
do k = 1, ao_num
do l = 1, ao_num
do i = 1, mo_tot_num
do j = 1, mo_tot_num
mo_alpha = one_body_dm_mo_alpha_average(j,i)
mo_beta = one_body_dm_mo_beta_average(j,i)
! if(dabs(dm_mo).le.1.d-10)cycle
one_body_dm_ao_alpha(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_alpha
one_body_dm_ao_beta(l,k) += mo_coef(k,i) * mo_coef(l,j) * mo_beta
enddo
enddo
enddo
enddo
enddo
enddo
END_PROVIDER

33
src/determinants/determinants.irp.f
View File

@ -66,7 +66,8 @@ BEGIN_PROVIDER [integer, max_degree_exc]
integer :: i,degree
max_degree_exc = 0
BEGIN_DOC
! Maximum degree of excitation in the wf
! Maximum degree of excitation in the wave function with respect to the Hartree-Fock
! determinant.
END_DOC
do i = 1, N_det
call get_excitation_degree(HF_bitmask,psi_det(1,1,i),degree,N_int)
@ -79,7 +80,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer, psi_det_size ]
implicit none
BEGIN_DOC
! Size of the psi_det/psi_coef arrays
! Size of the psi_det and psi_coef arrays
END_DOC
PROVIDE ezfio_filename
logical :: exists
@ -112,8 +113,8 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ]
implicit none
BEGIN_DOC
! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file
! is empty
! The determinants of the wave function. Initialized with Hartree-Fock if the |EZFIO| file
! is empty.
END_DOC
integer :: i
logical :: exists
@ -183,8 +184,8 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file
! is empty
! The wave function coefficients. Initialized with Hartree-Fock if the |EZFIO| file
! is empty.
END_DOC
integer :: i,k, N_int2
@ -244,7 +245,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
implicit none
BEGIN_DOC
! Contribution of determinants to the state-averaged density
! Contribution of determinants to the state-averaged density.
END_DOC
integer :: i,j,k
double precision :: f
@ -312,7 +313,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
! Determinants on which we apply $\langle i|H|psi \rangle$ for perturbation.
! They are sorted by determinants interpreted as integers. Useful
! to accelerate the search of a random determinant in the wave
! function.
@ -332,7 +333,7 @@ subroutine sort_dets_by_det_search_key(Ndet, det_in, coef_in, sze, det_out, coef
integer(bit_kind), intent(out) :: det_out (N_int,2,sze)
double precision , intent(out) :: coef_out(sze,N_st)
BEGIN_DOC
! Determinants are sorted are sorted according to their det_search_key.
! Determinants are sorted according to their :c:func:`det_search_key`.
! Useful to accelerate the search of a random determinant in the wave
! function.
!
@ -402,7 +403,7 @@ subroutine read_dets(det,Nint,Ndet)
use bitmasks
implicit none
BEGIN_DOC
! Reads the determinants from the EZFIO file
! Reads the determinants from the |EZFIO| file
END_DOC
integer, intent(in) :: Nint,Ndet
@ -458,7 +459,7 @@ subroutine save_wavefunction_truncated(thr)
double precision, intent(in) :: thr
use bitmasks
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the |EZFIO| file
END_DOC
integer :: N_det_save,i
N_det_save = N_det
@ -477,7 +478,7 @@ subroutine save_wavefunction
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the |EZFIO| file
END_DOC
! Trick to avoid re-reading the wave function every time N_det changes
@ -496,7 +497,7 @@ subroutine save_wavefunction_unsorted
implicit none
use bitmasks
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the |EZFIO| file
END_DOC
if (mpi_master) then
call save_wavefunction_general(N_det,min(N_states,N_det),psi_det,size(psi_coef,1),psi_coef)
@ -506,7 +507,7 @@ end
subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
implicit none
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
include 'constants.include.F'
@ -556,7 +557,7 @@ end
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
implicit none
BEGIN_DOC
! Save the wave function into the EZFIO file
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
integer, intent(in) :: ndet,nstates
@ -868,7 +869,7 @@ end subroutine
BEGIN_PROVIDER [ double precision, psi_det_Hii, (N_det) ]
implicit none
BEGIN_DOC
! <i|h|i> for all determinants.
! $\langle i|h|i \rangle$ for all determinants.
END_DOC
integer :: i,j
double precision, external :: diag_H_mat_elem

9
src/determinants/determinants_bitmasks.irp.f
View File

@ -18,13 +18,14 @@ BEGIN_PROVIDER [ integer(bit_kind), single_exc_bitmask, (N_int, 2, N_single_exc_
implicit none
BEGIN_DOC
! single_exc_bitmask(:,1,i) is the bitmask for holes
!
! single_exc_bitmask(:,2,i) is the bitmask for particles
!
! for a given couple of hole/particle excitations i.
END_DOC
single_exc_bitmask(:,hole_,1) = HF_bitmask(:,1)
single_exc_bitmask(:,particle_,1) = not(HF_bitmask(:,2))
!TODO : Read from input!
END_PROVIDER
@ -34,16 +35,19 @@ BEGIN_PROVIDER [ integer, N_double_exc_bitmasks ]
! Number of double excitation bitmasks
END_DOC
N_double_exc_bitmasks = 1
!TODO : Read from input!
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_bitmasks) ]
implicit none
BEGIN_DOC
! double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1
!
! double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1
!
! double_exc_bitmask(:,3,i) is the bitmask for holes of excitation 2
!
! double_exc_bitmask(:,4,i) is the bitmask for particles of excitation 2
!
! for a given couple of hole/particle excitations i.
END_DOC
@ -52,6 +56,5 @@ BEGIN_PROVIDER [ integer(bit_kind), double_exc_bitmask, (N_int, 4, N_double_exc_
double_exc_bitmask(:,hole2_,1) = HF_bitmask(:,1)
double_exc_bitmask(:,particle2_,1) = not(HF_bitmask(:,2))
!TODO : Read from input!
END_PROVIDER

2
src/determinants/energy.irp.f
View File

@ -15,7 +15,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, barycentric_electronic_energy, (N_states) ]
implicit none
BEGIN_DOC
! TODO : ASCII Elephant
! $E_n = \sum_i {c_i^{(n)}}^2 H_{ii}$
END_DOC
integer :: istate,i

294
src/determinants/example.irp.f
View File

@ -1,162 +1,162 @@
subroutine example_determinants
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants
END_DOC
print*,'a determinant is stored as a binary representation of the occupancy of the spatial orbitals'
print*,'see the bitmask module for more information about that '
print*,'a spin determinant is an array of (N_int) integers of type bit_kind (see bitmask for more information)'
print*,'A determinant containing alpha and beta electrons is an array of dimension (2,N_int)'
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
print*,'det_i(1,:) alpha spins '
print*,'det_i(2,:) beta spins '
integer :: i,j
print*,'initialize det_i to an electron occupation corresponding RHF or ROHF: ref_bitmask '
do i = 1, N_int
det_i(i,1) = ref_bitmask(i,1)
det_i(i,2) = ref_bitmask(i,2)
enddo
print*,''
print*,'print a human readable representation of the determinant '
call print_det(det_i,N_int)
print*,'doing a single excitation on top of det_i'
integer :: h1,p1,s1,i_ok
h1 = 1
p1 = elec_alpha_num + 1
s1 = 1
print*,'h1 --> p1 of spin s1'
print*,'i_ok == +1 : excitation is possible '
print*,'i_ok == -1 : excitation is NOT possible '
call do_mono_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call debug_det(det_i,N_int)
print*,'computing the interaction between ref_determinant and det_i '
double precision :: h0i,hii,h00
call i_H_j(det_i,det_i,N_int,h0i)
print*,' < ref | H | det_i > = ',h0i
print*,'computing the diagonal Hamiltonian matrix element of det_i '
call i_H_j(ref_bitmask,det_i,N_int,hii)
print*,'< det_i | H | det_i > = ',hii
print*,'computing the first-order coefficient of det_i with H0=EN '
double precision :: c_i
call i_H_j(ref_bitmask,ref_bitmask,N_int,h00)
c_i = h0i/(h00 - hii)
print*,'c_i^{(1)} = ',c_i
print*,''
print*,'doing another single excitation on top of det_i'
h1 = elec_alpha_num
p1 = elec_alpha_num + 1
s1 = 2
call do_mono_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok
call i_H_j(det_i,det_i,N_int,h0i)
print*,' < ref | H | det_i > = ',h0i
print*,'computing the diagonal Hamiltonian matrix element of det_i '
call i_H_j(ref_bitmask,ref_bitmask,N_int,h00)
c_i = h0i/(h00 - hii)
print*,'c_i^{(1)} = ',c_i
print*,''
print*,'Finding the excitation degree between two arbitrary determinants '
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h2,p2,s2,degree
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
print*,'degree = ',degree
print*,'Finding the differences in terms of holes and particles, together with the fermionic phase '
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
print*,'Fermionic phase for the excitation from ref_bitmask to det_i'
print*,phase
print*,'put the excitation information in a human readable format'
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
print*,''
print*,'Finding the occupancy of det_i'
integer, allocatable :: occ(:,:)
integer :: n_occ_ab(2)
allocate(occ(N_int*bit_kind_size,2))
call bitstring_to_list_ab(det_i, occ, n_occ_ab, N_int)
print*,'alpha electrons orbital occupancy'
do i = 1, n_occ_ab(1) ! browsing the alpha electrons
print*,occ(i,1)
enddo
print*,'beta electrons orbital occupancy'
do i = 1, n_occ_ab(2) ! browsing the beta electrons
print*,occ(i,2)
enddo
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants
END_DOC
print*,'a determinant is stored as a binary representation of the occupancy of the spatial orbitals'
print*,'see the bitmask module for more information about that '
print*,'a spin determinant is an array of (N_int) integers of type bit_kind (see bitmask for more information)'
print*,'A determinant containing alpha and beta electrons is an array of dimension (2,N_int)'
integer(bit_kind), allocatable :: det_i(:,:)
allocate(det_i(N_int,2))
print*,'det_i(1,:) alpha spins '
print*,'det_i(2,:) beta spins '
integer :: i,j
print*,'initialize det_i to an electron occupation corresponding RHF or ROHF: ref_bitmask '
do i = 1, N_int
det_i(i,1) = ref_bitmask(i,1)
det_i(i,2) = ref_bitmask(i,2)
enddo
print*,''
print*,'print a human readable representation of the determinant '
call print_det(det_i,N_int)
print*,'doing a single excitation on top of det_i'
integer :: h1,p1,s1,i_ok
h1 = 1
p1 = elec_alpha_num + 1
s1 = 1
print*,'h1 --> p1 of spin s1'
print*,'i_ok == +1 : excitation is possible '
print*,'i_ok == -1 : excitation is NOT possible '
call do_mono_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok
if(i_ok == -1)then
print*,'excitation was not possible '
stop
endif
call debug_det(det_i,N_int)
print*,'computing the interaction between ref_determinant and det_i '
double precision :: h0i,hii,h00
call i_H_j(det_i,det_i,N_int,h0i)
print*,' < ref | H | det_i > = ',h0i
print*,'computing the diagonal Hamiltonian matrix element of det_i '
call i_H_j(ref_bitmask,det_i,N_int,hii)
print*,'< det_i | H | det_i > = ',hii
print*,'computing the first-order coefficient of det_i with H0=EN '
double precision :: c_i
call i_H_j(ref_bitmask,ref_bitmask,N_int,h00)
c_i = h0i/(h00 - hii)
print*,'c_i^{(1)} = ',c_i
print*,''
print*,'doing another single excitation on top of det_i'
h1 = elec_alpha_num
p1 = elec_alpha_num + 1
s1 = 2
call do_mono_excitation(det_i,h1,p1,s1,i_ok)
print*,'h1,p1,s1,i_ok'
print*, h1,p1,s1,i_ok
call i_H_j(det_i,det_i,N_int,h0i)
print*,' < ref | H | det_i > = ',h0i
print*,'computing the diagonal Hamiltonian matrix element of det_i '
call i_H_j(ref_bitmask,ref_bitmask,N_int,h00)
c_i = h0i/(h00 - hii)
print*,'c_i^{(1)} = ',c_i
print*,''
print*,'Finding the excitation degree between two arbitrary determinants '
integer :: exc(0:2,2,2)
double precision :: phase
integer :: h2,p2,s2,degree
call get_excitation_degree(ref_bitmask,det_i,degree,N_int)
print*,'degree = ',degree
print*,'Finding the differences in terms of holes and particles, together with the fermionic phase '
call get_excitation(ref_bitmask,det_i,exc,degree,phase,N_int)
print*,'Fermionic phase for the excitation from ref_bitmask to det_i'
print*,phase
print*,'put the excitation information in a human readable format'
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
print*,'s1',s1
print*,'h1,p1 = ',h1,p1
print*,'s2',s2
print*,'h2,p2 = ',h2,p2
print*,''
print*,'Finding the occupancy of det_i'
integer, allocatable :: occ(:,:)
integer :: n_occ_ab(2)
allocate(occ(N_int*bit_kind_size,2))
call bitstring_to_list_ab(det_i, occ, n_occ_ab, N_int)
print*,'alpha electrons orbital occupancy'
do i = 1, n_occ_ab(1) ! browsing the alpha electrons
print*,occ(i,1)
enddo
print*,'beta electrons orbital occupancy'
do i = 1, n_occ_ab(2) ! browsing the beta electrons
print*,occ(i,2)
enddo
end
subroutine example_determinants_psi_det
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
END_DOC
read_wf = .True.
touch read_wf
! you force the wave function to be set to the one in the EZFIO folder
call routine_example_psi_det
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants using the psi_det/psi_coef
END_DOC
read_wf = .True.
touch read_wf
! you force the wave function to be set to the one in the EZFIO folder
call routine_example_psi_det
end
subroutine routine_example_psi_det
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants using many determinants
END_DOC
integer :: i,j
integer, allocatable :: degree_list(:)
integer, allocatable :: idx(:)
allocate(degree_list(N_det),idx(0:N_det))
print*,'Number of determinants in the wave function'
print*,'N_det = ',N_det
print*,''
print*,'Printing in a human readable format all Slater determinants '
do i = 1, N_det
call debug_det(psi_det(1,1,i),N_int)
enddo
print*,''
print*,'Number of states computed '
print*,'N_states = ',N_states
print*,'Printing the coefficients for all states for all Slater determinants '
do j = 1, N_states
print*,'State = ',j
use bitmasks ! you need to include the bitmasks_module.f90 features
implicit none
BEGIN_DOC
! subroutine that illustrates the main features available in determinants using many determinants
END_DOC
integer :: i,j
integer, allocatable :: degree_list(:)
integer, allocatable :: idx(:)
allocate(degree_list(N_det),idx(0:N_det))
print*,'Number of determinants in the wave function'
print*,'N_det = ',N_det
print*,''
print*,'Printing in a human readable format all Slater determinants '
do i = 1, N_det
write(*,'(I9,X,F16.10)')i,psi_coef(i,j)
call debug_det(psi_det(1,1,i),N_int)
enddo
enddo
print*,''
print*,'Finding the connection through a bielectronic operator in the wave function'
print*,'You want to know the connections of the first determinant '
! wave function determinant exc degree list
call get_excitation_degree_vector( psi_det , psi_det(1,1,1),degree_list,N_int,N_det,idx)
double precision :: hij
double precision, allocatable :: i_H_psi(:)
allocate(i_H_psi(N_states))
i_H_psi = 0.d0
print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
do i = 1, idx(0) ! number of Slater determinants connected to the first one
print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int)
print*,'excitation degree = ',degree_list(i)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int)
print*,''
print*,'Number of states computed '
print*,'N_states = ',N_states
print*,'Printing the coefficients for all states for all Slater determinants '
do j = 1, N_states
i_H_psi(j) += hij * psi_coef(idx(i),j)
print*,'State = ',j
do i = 1, N_det
write(*,'(I9,X,F16.10)')i,psi_coef(i,j)
enddo
enddo
enddo
print*,'i_H_psi = ',i_H_psi
print*,''
print*,'Finding the connection through a bielectronic operator in the wave function'
print*,'You want to know the connections of the first determinant '
! wave function determinant exc degree list
call get_excitation_degree_vector( psi_det , psi_det(1,1,1),degree_list,N_int,N_det,idx)
double precision :: hij
double precision, allocatable :: i_H_psi(:)
allocate(i_H_psi(N_states))
i_H_psi = 0.d0
print*,'Computing <psi_det(1) | H | psi_det > = \sum_I c_I <psi_det(1)| H | psi_det(I)>'
do i = 1, idx(0) ! number of Slater determinants connected to the first one
print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int)
print*,'excitation degree = ',degree_list(i)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int)
do j = 1, N_states
i_H_psi(j) += hij * psi_coef(idx(i),j)
enddo
enddo
print*,'i_H_psi = ',i_H_psi
end

2
src/determinants/filter_connected.irp.f
View File

@ -335,7 +335,7 @@ end subroutine
subroutine filter_connected_i_H_psi0(key1,key2,Nint,sze,idx)
use bitmasks
BEGIN_DOC
! returns the array idx which contains the index of the
! Returns the array idx which contains the index of the
!
! determinants in the array key1 that interact
!

13
src/determinants/fock_diag.irp.f
View File

@ -3,7 +3,7 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
implicit none
BEGIN_DOC
! Build the diagonal of the Fock matrix corresponding to a generator
! determinant. F_00 is <i|H|i> = E0.
! determinant. $F_{00}$ is $\langle i|H|i \rangle = E_0$.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det_ref(Nint,2)
@ -22,18 +22,11 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
if (Ne(1) /= elec_alpha_num) then
print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
call debug_det(det_ref,N_int)
! print *, occ(:,1)
! print *, occ(:,2)
! do i=1,10000
! occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
! enddo
stop -1
endif
if (Ne(2) /= elec_beta_num) then
! print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
! do i=1,10000
! occ(i,1) = fock_diag_tmp(1,mo_tot_num+i) !traceback
! enddo
print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
call debug_det(det_ref,N_int)
stop -1
endif

6
src/determinants/h_apply.irp.f
View File

@ -291,7 +291,7 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
use bitmasks
implicit none
BEGIN_DOC
! Fill the H_apply buffer with determiants for CISD
! Fill the H_apply buffer with determiants for |CISD|
END_DOC
integer, intent(in) :: n_selected, Nint, iproc
@ -333,7 +333,7 @@ subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,t
use f77_zmq
implicit none
BEGIN_DOC
! Push PT2 calculation to the collector
! Push |PT2| calculation to the collector
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
integer, intent(in) :: N_st, i_generator
@ -394,7 +394,7 @@ subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n
use f77_zmq
implicit none
BEGIN_DOC
! Pull PT2 calculation in the collector
! Pull |PT2| calculation in the collector
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: N_st

2
src/determinants/h_apply_nozmq.template.f
View File

@ -3,7 +3,7 @@ subroutine $subroutine($params_main)
use omp_lib
use bitmasks
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
! Calls H_apply on the |HF| determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
END_DOC

6
src/determinants/h_apply_zmq.template.f
View File

@ -4,8 +4,8 @@ subroutine $subroutine($params_main)
use bitmasks
use f77_zmq
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
! Calls H_apply on the |HF| determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
END_DOC
$decls_main
@ -117,7 +117,7 @@ subroutine $subroutine_slave(thread, iproc)
integer, intent(in) :: thread
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
END_DOC
integer, intent(in) :: iproc

3
src/determinants/mo_energy_expval.irp.f
View File

@ -113,7 +113,8 @@ subroutine diag_H_mat_elem_au0_h_au0(det_in,Nint,hii)
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|i> for any determinant i. Used for wave functions with an additional electron.
! Computes $\langle i|H|i \rangle$ for any determinant $|i\rangle$.
! Used for wave functions with an additional electron.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)

16
src/determinants/occ_pattern.irp.f
View File

@ -178,10 +178,13 @@ end
&BEGIN_PROVIDER [ integer, N_occ_pattern ]
implicit none
BEGIN_DOC
! array of the occ_pattern present in the wf
! psi_occ_pattern(:,1,j) = jth occ_pattern of the wave function : represent all the single occupations
! psi_occ_pattern(:,2,j) = jth occ_pattern of the wave function : represent all the double occupations
! The occ patterns are sorted by occ_pattern_search_key
! Array of the occ_patterns present in the wave function.
!
! psi_occ_pattern(:,1,j) = j-th occ_pattern of the wave function : represents all the single occupations
!
! psi_occ_pattern(:,2,j) = j-th occ_pattern of the wave function : represents all the double occupations
!
! The occ patterns are sorted by :c:func:`occ_pattern_search_key`
END_DOC
integer :: i,j,k
@ -366,8 +369,9 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_occ_pattern_Hii, (N_occ_pattern) ]
implicit none
BEGIN_DOC
! <I|h|I> where |I> is an occupation pattern. This is the minimum Hii of
! all <i|h|i>, where the |i> are the determinants if oI>
! $\langle I|H|I \rangle$ where $|I\rangle$ is an occupation pattern.
! This is the minimum $H_{ii}$, where the $|i\rangle$ are the
! determinants of $|I\rangle$.
END_DOC
integer :: j, i

15
src/determinants/psi_cas.irp.f
View File

@ -6,8 +6,8 @@ use bitmasks
&BEGIN_PROVIDER [ integer, N_det_cas ]
implicit none
BEGIN_DOC
! CAS wave function, defined from the application of the CAS bitmask on the
! determinants. idx_cas gives the indice of the CAS determinant in psi_det.
! |CAS| wave function, defined from the application of the |CAS| bitmask on the
! determinants. idx_cas gives the indice of the |CAS| determinant in psi_det.
END_DOC
integer :: i, k, l
logical :: good
@ -50,7 +50,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, psi_cas_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! CAS determinants sorted to accelerate the search of a random determinant in the wave
! |CAS| determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_cas, psi_cas_coef, size(psi_cas_coef,1), &
@ -66,8 +66,8 @@ END_PROVIDER
&BEGIN_PROVIDER [ integer, N_det_non_cas ]
implicit none
BEGIN_DOC
! Set of determinants which are not part of the CAS, defined from the application
! of the CAS bitmask on the determinants.
! Set of determinants which are not part of the |CAS|, defined from the application
! of the |CAS| bitmask on the determinants.
! idx_non_cas gives the indice of the determinant in psi_det.
END_DOC
integer :: i_non_cas,j,k
@ -103,7 +103,7 @@ END_PROVIDER
&BEGIN_PROVIDER [ double precision, psi_non_cas_coef_sorted_bit, (psi_det_size,N_states) ]
implicit none
BEGIN_DOC
! CAS determinants sorted to accelerate the search of a random determinant in the wave
! |CAS| determinants sorted to accelerate the search of a random determinant in the wave
! function.
END_DOC
call sort_dets_by_det_search_key(N_det_cas, psi_non_cas, psi_non_cas_coef, size(psi_non_cas_coef,1), &
@ -145,6 +145,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, psi_cas_energy, (N_states)]
implicit none
BEGIN_DOC
! Variational energy of $\Psi_{CAS}$, where $\Psi_{CAS} = \sum_{I \in CAS} \I \rangle \langle I | \Psi \rangle$.
END_DOC
integer :: i,j,k
double precision :: hij,norm,u_dot_v
psi_cas_energy = 0.d0

4
src/determinants/psi_energy_mono_elec.irp.f
View File

@ -4,8 +4,8 @@
integer :: j,k
double precision :: tmp(mo_tot_num,mo_tot_num),mono_ints(mo_tot_num,mo_tot_num)
BEGIN_DOC
! psi_energy_h_core = <Psi| h_{core} |Psi>
! computed using the one_body_dm_mo_alpha+one_body_dm_mo_beta and mo_mono_elec_integral
! psi_energy_h_core = $\langle \Psi | h_{core} |\Psi \rangle$
! computed using the `one_body_dm_mo_alpha` + `one_body_dm_mo_beta` and `mo_mono_elec_integral`
END_DOC
psi_energy_h_core = 0.d0
do i = 1, N_states

10
src/determinants/s2.irp.f
View File

@ -62,7 +62,7 @@ subroutine get_s2(key_i,key_j,Nint,s2)
end select
end
BEGIN_PROVIDER [ double precision, S_z ]
BEGIN_PROVIDER [ double precision, S_z ]
&BEGIN_PROVIDER [ double precision, S_z2_Sz ]
implicit none
BEGIN_DOC
@ -77,7 +77,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, expected_s2]
implicit none
BEGIN_DOC
! Expected value of S2 : S*(S+1)
! Expected value of |S^2| : S*(S+1)
END_DOC
logical :: has_expected_s2
@ -344,10 +344,10 @@ subroutine i_S2_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max
double precision :: s2ij
integer :: idx(0:Ndet)
BEGIN_DOC
! Computes <i|S2|Psi> = \sum_J c_J <i|S2|J>.
! Computes $\langle i|S^2|\Psi \rangle = \sum_J c_J \langle i|S^2|J \rangle$.
!
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
! is connected. The |J> are searched in short pre-computed lists.
! Uses filter_connected_i_H_psi0 to get all the $|J\rangle$ to which $|i\rangle$
! is connected. The $|J\rangle$ are searched in short pre-computed lists.
END_DOC
ASSERT (Nint > 0)

76
src/determinants/slater_rules.irp.f
View File

@ -3,7 +3,7 @@ subroutine get_excitation_degree(key1,key2,degree,Nint)
include 'utils/constants.include.F'
implicit none
BEGIN_DOC
! Returns the excitation degree between two determinants
! Returns the excitation degree between two determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key1(Nint*2)
@ -60,7 +60,7 @@ subroutine get_excitation(det1,det2,exc,degree,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operators between two determinants and the phase
! Returns the excitation operators between two determinants and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint,2)
@ -171,7 +171,7 @@ subroutine get_double_excitation(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the two excitation operators between two doubly excited determinants and the phase
! Returns the two excitation operators between two doubly excited determinants and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint,2)
@ -340,7 +340,7 @@ subroutine get_mono_excitation(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operator between two singly excited determinants and the phase
! Returns the excitation operator between two singly excited determinants and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint,2)
@ -429,7 +429,7 @@ subroutine bitstring_to_list_ab( string, list, n_elements, Nint)
implicit none
BEGIN_DOC
! Gives the inidices(+1) of the bits set to 1 in the bit string
! For alpha/beta determinants
! For alpha/beta determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint,2)
@ -467,7 +467,8 @@ subroutine i_H_j_s2(key_i,key_j,Nint,hij,s2)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
! Returns $\langle i|H|j \rangle$ and $\langle i|S^2|j \rangle$
! where $i$ and $j$ are determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -569,7 +570,7 @@ subroutine i_H_j(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -668,7 +669,7 @@ subroutine i_H_j_verbose(key_i,key_j,Nint,hij,hmono,hdouble,phase)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants with
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -945,12 +946,12 @@ subroutine i_H_psi(key,keys,coef,Nint,Ndet,Ndet_max,Nstate,i_H_psi_array)
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|Psi> = :math:`\sum_J c_J \langle i | H | J \rangle`.
! Computes $\langle i|H|Psi \rangle = \sum_J c_J \langle i | H | J \rangle$.
!
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
! Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
! is connected.
! The i_H_psi_minilist is much faster but requires to build the
! minilists
! minilists.
END_DOC
integer, intent(in) :: Nint, Ndet,Ndet_max,Nstate
integer(bit_kind), intent(in) :: keys(Nint,2,Ndet)
@ -1014,10 +1015,10 @@ subroutine i_H_psi_minilist(key,keys,idx_key,N_minilist,coef,Nint,Ndet,Ndet_max,
double precision :: hij
integer, allocatable :: idx(:)
BEGIN_DOC
! Computes <i|H|Psi> = \sum_J c_J <i|H|J>.
! Computes $\langle i|H|\Psi \rangle = \sum_J c_J \langle i|H|J\rangle$.
!
! Uses filter_connected_i_H_psi0 to get all the |J> to which |i>
! is connected. The |J> are searched in short pre-computed lists.
! Uses filter_connected_i_H_psi0 to get all the $|J \rangle$ to which $|i \rangle$
! is connected. The $|J\rangle$ are searched in short pre-computed lists.
END_DOC
ASSERT (Nint > 0)
@ -1063,7 +1064,8 @@ subroutine get_excitation_degree_vector_mono(key1,key2,degree,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Applies get_excitation_degree to an array of determinants and return only the mono excitations
! Applies get_excitation_degree to an array of determinants and returns only
! the single excitations.
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -1156,8 +1158,8 @@ subroutine get_excitation_degree_vector_mono_or_exchange(key1,key2,degree,Nint,s
use bitmasks
implicit none
BEGIN_DOC
! Applies get_excitation_degree to an array of determinants and return only the mono excitations
! and the connections through exchange integrals
! Applies get_excitation_degree to an array of determinants and return only the
! single excitations and the connections through exchange integrals.
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -1214,8 +1216,8 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint,
use bitmasks
implicit none
BEGIN_DOC
! Applies get_excitation_degree to an array of determinants and return only the mono excitations
! and the connections through exchange integrals
! Applies get_excitation_degree to an array of determinants and return only the
! single excitations and the connections through exchange integrals.
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -1324,8 +1326,8 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
use bitmasks
implicit none
BEGIN_DOC
! Applies get_excitation_degree to an array of determinants and return only the mono excitations
! and the connections through exchange integrals
! Applies get_excitation_degree to an array of determinants and return only the single
! excitations and the connections through exchange integrals.
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -1479,7 +1481,6 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre
else
cycle
endif
! pause
else
degree(l) = shiftr(d,1)
idx(l) = i
@ -1496,7 +1497,7 @@ subroutine get_excitation_degree_vector(key1,key2,degree,Nint,sze,idx)
use bitmasks
implicit none
BEGIN_DOC
! Applies get_excitation_degree to an array of determinants
! Applies get_excitation_degree to an array of determinants.
END_DOC
integer, intent(in) :: Nint, sze
integer(bit_kind), intent(in) :: key1(Nint,2,sze)
@ -1586,7 +1587,7 @@ double precision function diag_H_mat_elem_fock(det_ref,det_pert,fock_diag_tmp,Ni
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|i> when i is at most a double excitation from
! Computes $\langle i|H|i \rangle$ when $i$ is at most a double excitation from
! a reference.
END_DOC
integer,intent(in) :: Nint
@ -1654,7 +1655,7 @@ end
double precision function diag_H_mat_elem(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
! Computes $\langle i|H|i \rangle$.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
@ -1717,7 +1718,7 @@ subroutine a_operator(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
! Needed for :c:func:`diag_H_mat_elem`.
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
@ -1763,7 +1764,7 @@ subroutine ac_operator(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
! Needed for :c:func:`diag_H_mat_elem`.
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
@ -1819,7 +1820,7 @@ subroutine get_phase(key1,key2,phase,Nint)
integer(bit_kind), intent(in) :: key1(Nint,2), key2(Nint,2)
double precision, intent(out) :: phase
BEGIN_DOC
! Returns the phase between key1 and key2
! Returns the phase between key1 and key2.
END_DOC
integer :: exc(0:2, 2, 2), degree
@ -1837,7 +1838,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint)
include 'utils/constants.include.F'
implicit none
BEGIN_DOC
! Returns the excitation degree between two determinants
! Returns the excitation degree between two determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key1(Nint)
@ -1890,7 +1891,7 @@ subroutine get_excitation_spin(det1,det2,exc,degree,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operators between two determinants and the phase
! Returns the excitation operators between two determinants and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
@ -1934,7 +1935,9 @@ subroutine decode_exc_spin(exc,h1,p1,h2,p2)
implicit none
BEGIN_DOC
! Decodes the exc arrays returned by get_excitation.
!
! h1,h2 : Holes
!
! p1,p2 : Particles
END_DOC
integer, intent(in) :: exc(0:2,2)
@ -1965,7 +1968,7 @@ subroutine get_double_excitation_spin(det1,det2,exc,phase,Nint)
implicit none
BEGIN_DOC
! Returns the two excitation operators between two doubly excited spin-determinants
! and the phase
! and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
@ -2094,7 +2097,7 @@ subroutine get_mono_excitation_spin(det1,det2,exc,phase,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Returns the excitation operator between two singly excited determinants and the phase
! Returns the excitation operator between two singly excited determinants and the phase.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: det1(Nint)
@ -2170,7 +2173,8 @@ subroutine i_H_j_mono_spin(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
! a single excitation.
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -2189,7 +2193,8 @@ subroutine i_H_j_double_spin(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a same-spin double excitation
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
! a same-spin double excitation.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint), key_j(Nint)
@ -2217,7 +2222,8 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by an opposite-spin double excitation
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
! an opposite-spin double excitation.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)

18
src/determinants/slater_rules_wee_mono.irp.f
View File

@ -3,7 +3,8 @@ subroutine i_Wee_j_mono(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by a
! single excitation.
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -22,7 +23,7 @@ end
double precision function diag_wee_mat_elem(det_in,Nint)
implicit none
BEGIN_DOC
! Computes <i|H|i>
! Computes $\langle i|H|i \rangle$.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
@ -86,7 +87,7 @@ subroutine a_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
! Needed for :c:func:`diag_Wee_mat_elem`.
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
@ -130,7 +131,7 @@ subroutine ac_operator_bielec(iorb,ispin,key,hjj,Nint,na,nb)
use bitmasks
implicit none
BEGIN_DOC
! Needed for diag_H_mat_elem
! Needed for :c:func:`diag_Wee_mat_elem`.
END_DOC
integer, intent(in) :: iorb, ispin, Nint
integer, intent(inout) :: na, nb
@ -177,7 +178,8 @@ subroutine i_H_j_mono_spin_monoelec(key_i,key_j,Nint,spin,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants differing by a single excitation
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants differing by
! a single excitation.
END_DOC
integer, intent(in) :: Nint, spin
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -198,7 +200,7 @@ double precision function diag_H_mat_elem_monoelec(det_in,Nint)
use bitmasks
implicit none
BEGIN_DOC
! Computes <i|H|i>
! Computes $\langle i|H|i \rangle$.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: det_in(Nint,2)
@ -233,7 +235,7 @@ subroutine i_H_j_monoelec(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)
@ -269,7 +271,7 @@ subroutine i_H_j_bielec(key_i,key_j,Nint,hij)
use bitmasks
implicit none
BEGIN_DOC
! Returns <i|H|j> where i and j are determinants
! Returns $\langle i|H|j \rangle$ where $i$ and $j$ are determinants.
END_DOC
integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: key_i(Nint,2), key_j(Nint,2)

14
src/determinants/sort_dets_ab.irp.f
View File

@ -2,7 +2,7 @@ logical function det_inf(key1, key2, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Ordering function for determinants
! Ordering function for determinants.
END_DOC
integer,intent(in) :: Nint
integer(bit_kind),intent(in) :: key1(Nint, 2), key2(Nint, 2)
@ -26,9 +26,6 @@ end function
subroutine tamiser(key, idx, no, n, Nint, N_key)
use bitmasks
implicit none
BEGIN_DOC
! Uncodumented : TODO
END_DOC
integer,intent(in) :: no, n, Nint, N_key
integer(bit_kind),intent(inout) :: key(Nint, 2, N_key)
integer,intent(inout) :: idx(N_key)
@ -70,7 +67,7 @@ subroutine sort_dets_ba_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Uncodumented : TODO
! Deprecated routine
END_DOC
integer, intent(in) :: Nint, N_key
integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
@ -98,9 +95,8 @@ end subroutine
subroutine sort_dets_ab_v(key_in, key_out, idx, shortcut, version, N_key, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Uncodumented : TODO
! Deprecated routine
END_DOC
integer, intent(in) :: Nint, N_key
integer(bit_kind),intent(in) :: key_in(Nint,2,N_key)
@ -168,10 +164,8 @@ end subroutine
subroutine sort_dets_ab(key, idx, shortcut, N_key, Nint)
use bitmasks
implicit none
BEGIN_DOC
! Uncodumented : TODO
! Deprecated routine
END_DOC
integer, intent(in) :: Nint, N_key
integer(bit_kind),intent(inout) :: key(Nint,2,N_key)

47
src/determinants/spindeterminants.irp.f
View File

@ -27,7 +27,7 @@ end
BEGIN_PROVIDER [ integer(bit_kind), psi_det_alpha, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of alpha determinants of psi_det
! List of $\alpha$ determinants of psi_det
END_DOC
integer :: i,k
@ -42,7 +42,7 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), psi_det_beta, (N_int,psi_det_size) ]
implicit none
BEGIN_DOC
! List of beta determinants of psi_det
! List of $\beta$ determinants of psi_det
END_DOC
integer :: i,k
@ -60,7 +60,7 @@ BEGIN_TEMPLATE
&BEGIN_PROVIDER [ integer, N_det_$alpha_unique ]
implicit none
BEGIN_DOC
! Unique $alpha determinants
! Unique $\\$alpha$ determinants
END_DOC
integer :: i,j,k
@ -357,7 +357,7 @@ end
&BEGIN_PROVIDER [ double precision, det_beta_norm, (N_det_beta_unique) ]
implicit none
BEGIN_DOC
! Norm of the alpha and beta spin determinants in the wave function:
! Norm of the $\alpha$ and $\beta$ spin determinants in the wave function:
!
! ||Da||_i \sum_j C_{ij}**2
END_DOC
@ -399,7 +399,7 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_values, (N_det,N_states)
! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
!
! Rows are alpha determinants and columns are beta.
! Rows are $\alpha$ determinants and columns are $\beta.$
!
! Order refers to psi_det
END_DOC
@ -481,9 +481,10 @@ BEGIN_PROVIDER [ integer, psi_bilinear_matrix_columns_loc, (N_det_beta_unique+1)
implicit none
BEGIN_DOC
! Sparse coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
!
! Rows are alpha determinants and columns are beta.
! $D_\alpha^\dagger.C.D_\beta$
!
! Rows are $\alpha$ determinants and columns are $\beta.$
!
! Order refers to psi_det
END_DOC
@ -518,9 +519,10 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix_transp_values, (N_det,N_
implicit none
BEGIN_DOC
! Transpose of psi_bilinear_matrix
! D_b^t C^t D_a
!
! Rows are Alpha determinants and columns are beta, but the matrix is stored in row major
! $D_\beta^\dagger.C^\dagger.D_\alpha$
!
! Rows are $\alpha$ determinants and columns are $\beta$, but the matrix is stored in row major
! format
END_DOC
integer :: i,j,k,l
@ -621,7 +623,8 @@ BEGIN_PROVIDER [ double precision, psi_bilinear_matrix, (N_det_alpha_unique,N_de
implicit none
BEGIN_DOC
! Coefficient matrix if the wave function is expressed in a bilinear form :
! D_a^t C D_b
!
! $D_\alpha^\dagger.C.D_\beta$
END_DOC
integer :: i,j,k,istate
psi_bilinear_matrix = 0.d0
@ -639,7 +642,7 @@ subroutine create_wf_of_psi_bilinear_matrix(truncate)
implicit none
BEGIN_DOC
! Generate a wave function containing all possible products
! of alpha and beta determinants
! of $\alpha$ and $\beta$ determinants
END_DOC
logical, intent(in) :: truncate
integer :: i,j,k
@ -708,7 +711,7 @@ end
subroutine generate_all_alpha_beta_det_products
implicit none
BEGIN_DOC
! Create a wave function from all possible alpha x beta determinants
! Create a wave function from all possible $\alpha \times \beta$ determinants
END_DOC
integer :: i,j,k,l
integer :: iproc
@ -753,7 +756,7 @@ subroutine get_all_spin_singles_and_doubles(buffer, idx, spindet, Nint, size_buf
BEGIN_DOC
!
! Returns the indices of all the single and double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
! /!\ : The buffer is transposed !
!
@ -788,7 +791,7 @@ subroutine get_all_spin_singles(buffer, idx, spindet, Nint, size_buffer, singles
BEGIN_DOC
!
! Returns the indices of all the single excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
@ -820,7 +823,7 @@ subroutine get_all_spin_doubles(buffer, idx, spindet, Nint, size_buffer, doubles
BEGIN_DOC
!
! Returns the indices of all the double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: Nint, size_buffer, idx(size_buffer)
@ -947,7 +950,7 @@ subroutine get_all_spin_singles_and_doubles_1(buffer, idx, spindet, size_buffer,
BEGIN_DOC
!
! Returns the indices of all the single and double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
! /!\ : The buffer is transposed !
!
@ -990,7 +993,7 @@ subroutine get_all_spin_singles_1(buffer, idx, spindet, size_buffer, singles, n_
BEGIN_DOC
!
! Returns the indices of all the single excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: size_buffer, idx(size_buffer)
@ -1021,7 +1024,7 @@ subroutine get_all_spin_doubles_1(buffer, idx, spindet, size_buffer, doubles, n_
BEGIN_DOC
!
! Returns the indices of all the double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: size_buffer, idx(size_buffer)
@ -1055,7 +1058,7 @@ subroutine get_all_spin_singles_and_doubles_$N_int(buffer, idx, spindet, size_bu
BEGIN_DOC
!
! Returns the indices of all the single and double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
! /!\ : The buffer is transposed !
!
@ -1113,7 +1116,7 @@ subroutine get_all_spin_singles_$N_int(buffer, idx, spindet, size_buffer, single
BEGIN_DOC
!
! Returns the indices of all the single excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: size_buffer, idx(size_buffer)
@ -1163,7 +1166,7 @@ subroutine get_all_spin_doubles_$N_int(buffer, idx, spindet, size_buffer, double
BEGIN_DOC
!
! Returns the indices of all the double excitations in the list of
! unique alpha determinants.
! unique $\alpha$ determinants.
!
END_DOC
integer, intent(in) :: size_buffer, idx(size_buffer)
@ -1220,7 +1223,7 @@ subroutine wf_of_psi_bilinear_matrix(truncate)
implicit none
BEGIN_DOC
! Generate a wave function containing all possible products
! of alpha and beta determinants
! of $\alpha$ and $\beta$ determinants
END_DOC
logical, intent(in) :: truncate
integer :: i,j,k

31
src/determinants/utils.irp.f
View File

@ -2,7 +2,7 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! H matrix on the basis of the slater determinants defined by psi_det
! |H| matrix on the basis of the Slater determinants defined by psi_det
END_DOC
integer :: i,j,k
double precision :: hij
@ -12,9 +12,32 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
!$OMP SHARED (N_det, psi_det, N_int,H_matrix_all_dets)
do i =1,N_det
do j = i, N_det
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
H_matrix_all_dets(i,j) = hij
H_matrix_all_dets(j,i) = hij
call i_H_j(psi_det(1,1,i),psi_det(1,1,j),N_int,hij)
H_matrix_all_dets(i,j) = hij
H_matrix_all_dets(j,i) = hij
enddo
enddo
!$OMP END PARALLEL DO
END_PROVIDER
BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
use bitmasks
implicit none
BEGIN_DOC
! |S^2| matrix on the basis of the Slater determinants defined by psi_det
END_DOC
integer :: i,j,k
double precision :: sij
integer :: degree(N_det),idx(0:N_det)
call get_s2(psi_det(1,1,1),psi_det(1,1,1),N_int,sij)
!$OMP PARALLEL DO SCHEDULE(GUIDED) DEFAULT(NONE) PRIVATE(i,j,sij,degree,idx,k) &
!$OMP SHARED (N_det, psi_det, N_int,S2_matrix_all_dets)
do i =1,N_det
do j = i, N_det
call get_s2(psi_det(1,1,i),psi_det(1,1,j),N_int,sij)
S2_matrix_all_dets(i,j) = sij
S2_matrix_all_dets(j,i) = sij
enddo
enddo
!$OMP END PARALLEL DO

21
src/dft_utils_one_e/sr_coulomb.irp.f
View File

@ -2,9 +2,11 @@
&BEGIN_PROVIDER [double precision, short_range_Hartree, (N_states)]
implicit none
BEGIN_DOC
! short_range_Hartree_operator(i,j) = \int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}
! short_range_Hartree = 0.5 * \sum_{i,j} \rho_{ij} short_range_Hartree_operator(i,j)
! = 0.5 * \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}
! short_range_Hartree_operator(i,j) = $\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}$
!
! short_range_Hartree = $1/2 \sum_{i,j} \rho_{ij} \mathtt{short_range_Hartree_operator}(i,j)$
!
! = $1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}$
END_DOC
integer :: i,j,k,l,m,n,istate
double precision :: get_mo_bielec_integral,get_mo_bielec_integral_erf
@ -40,11 +42,14 @@ END_PROVIDER
implicit none
integer :: i,j,istate
effective_one_e_potential = 0.d0
BEGIN_DOC
! effective_one_e_potential(i,j) = <i| v_{H}^{sr} |j> + <i| h_{core} |j> + <i|v_{xc} |j>
! Taking the expectation value does not provide any energy
! but effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to be used in any WFT calculation
! shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
BEGIN_DOC
! Effective_one_e_potential(i,j) = $\rangle i| v_{H}^{sr} |j\rangle + \rangle i| h_{core} |j\rangle + \rangle i|v_{xc} |j\rangle$
!
! Taking the expectation value does not provide any energy, but
! effective_one_e_potential(i,j) is the potential coupling DFT and WFT part to
! be used in any WFT calculation.
!
! shifted_effective_one_e_potential_without_kin = effective_one_e_potential_without_kin + shifting_constant on the diagonal
END_DOC
do istate = 1, N_states
do i = 1, mo_tot_num

4
src/ezfio_files/00.create.bats
View File

@ -17,6 +17,8 @@ function run {
qp_create_ezfio_from_xyz \
$INPUT -b "$BASIS" -m $MULT -c $CHARGE $PSEUDO -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
}
@ -46,7 +48,7 @@ function run {
}
@test "SiH2_3B1" {
run sih2_3b1.xyz 1 0 6-31g
run sih2_3b1.xyz 3 0 6-31g
}
@test "SO" {

3
src/ezfio_files/01.convert.bats
View File

@ -8,6 +8,8 @@ function run {
cp ${QP_ROOT}/tests/input/$INPUT .
qp_convert_output_to_ezfio $INPUT -o $EZ
qp_edit -c $EZ
ezfio set_file $EZ
ezfio set scf_utils thresh_scf 1.e-12
echo "Write" > ${EZ}/ao_two_e_integrals/disk_access_ao_integrals
}
@ -21,4 +23,5 @@ function run {
@test "[Cu(NH3)4]2+ GAMESS" {
run cu_nh3_4_2plus.gms.out cu_nh3_4_2plus.ezfio
ezfio set scf_utils thresh_scf 1.e-10
}

3
src/hartree_fock/20.hf.bats → src/hartree_fock/10.hf.bats
View File

@ -8,7 +8,6 @@ function run() {
test_exe scf || skip
qp_edit -c $1
ezfio set_file $1
ezfio set scf_utils thresh_scf 1.e-12
qp_run scf $1
qp_set_frozen_core $1
energy="$(ezfio get hartree_fock energy)"
@ -56,7 +55,7 @@ function run() {
}
@test "SiH2_3B1" {
run sih2_3b1.ezfio -289.9529166224221
run sih2_3b1.ezfio -289.9654718650881
}
@test "SO" {

65
src/hartree_fock/scf_old.irp.f
View File

@ -1,65 +0,0 @@
program scf
BEGIN_DOC
! Produce `Hartree_Fock` MO orbital
! output: mo_basis.mo_tot_num mo_basis.mo_label mo_basis.ao_md5 mo_basis.mo_coef mo_basis.mo_occ
! output: hartree_fock.energy
! optional: mo_basis.mo_coef
END_DOC
disk_access_mo_one_integrals = "None"
touch disk_access_mo_one_integrals
disk_access_ao_one_integrals = "None"
touch disk_access_ao_one_integrals
call create_guess
call orthonormalize_mos
call run
end
subroutine create_guess
implicit none
BEGIN_DOC
! Create a MO guess if no MOs are present in the EZFIO directory
END_DOC
logical :: exists
PROVIDE ezfio_filename
call ezfio_has_mo_basis_mo_coef(exists)
if (.not.exists) then
if (mo_guess_type == "HCore") then
mo_coef = ao_ortho_lowdin_coef
TOUCH mo_coef
mo_label = 'Guess'
call mo_as_eigvectors_of_mo_matrix(mo_mono_elec_integral,size(mo_mono_elec_integral,1),size(mo_mono_elec_integral,2),mo_label)
SOFT_TOUCH mo_coef mo_label
else if (mo_guess_type == "Huckel") then
call huckel_guess
else
print *, 'Unrecognized MO guess type : '//mo_guess_type
stop 1
endif
endif
end
subroutine run
BEGIN_DOC
! Run SCF calculation
END_DOC
use bitmasks
implicit none
double precision :: SCF_energy_before,SCF_energy_after,diag_H_mat_elem
double precision :: EHF
integer :: i_it, i, j, k
EHF = SCF_energy
mo_label = "Canonical"
! Choose SCF algorithm
call damping_SCF
end

0
src/kohn_sham_rs/21.rsks.bats → src/kohn_sham_rs/61.rsks.bats
View File

41
src/mo_basis/mos.irp.f
View File

@ -61,8 +61,10 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_tot_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
! mo_coef(i,j) = coefficient of the ith ao on the jth mo
! Molecular orbital coefficients on |AO| basis set
!
! mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
!
! mo_label : Label characterizing the MOS (local, canonical, natural, etc)
END_DOC
integer :: i, j
@ -113,9 +115,9 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_tot_num) ]
implicit none
BEGIN_DOC
! MO coefficients in orthogonalized AO basis
! |MO| coefficients in orthogonalized |AO| basis
!
! C^(-1).C_mo
! $C^{-1}.C_{mo}$
END_DOC
call dgemm('N','N',ao_num,mo_tot_num,ao_num,1.d0, &
ao_ortho_canonical_coef_inv, size(ao_ortho_canonical_coef_inv,1),&
@ -127,9 +129,11 @@ END_PROVIDER
BEGIN_PROVIDER [ character*(64), mo_label ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
! mo_coef(i,j) = coefficient of the ith ao on the jth mo
! mo_label : Label characterizing the MOS (local, canonical, natural, etc)
! |MO| coefficients on |AO| basis set
!
! mo_coef(i,j) = coefficient of the i-th |AO| on the j-th |MO|
!
! mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
END_DOC
logical :: exists
@ -162,7 +166,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_transp, (mo_tot_num,ao_num) ]
implicit none
BEGIN_DOC
! Molecular orbital coefficients on AO basis set
! |MO| coefficients on |AO| basis set
END_DOC
integer :: i, j
@ -178,7 +182,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_occ, (mo_tot_num) ]
implicit none
BEGIN_DOC
! MO occupation numbers
! |MO| occupation numbers
END_DOC
PROVIDE ezfio_filename elec_beta_num elec_alpha_num
if (mpi_master) then
@ -217,9 +221,9 @@ END_PROVIDER
subroutine ao_to_mo(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC
! Transform A from the AO basis to the MO basis
! Transform A from the |AO| basis to the |MO| basis
!
! Ct.A_ao.C
! $C^\dagger.A_{ao}.C$
END_DOC
integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_ao(LDA_ao,ao_num)
@ -248,15 +252,14 @@ subroutine mix_mo_jk(j,k)
integer, intent(in) :: j,k
integer :: i,i_plus,i_minus
BEGIN_DOC
! Rotates the jth MO with the kth MO
! to give two new MO's that are
! Rotates the j-th |MO| with the k-th |MO| to give two new |MOs| that are
!
! '+' = 1/sqrt(2) (|j> + |k>)
! * $+ = \frac{1}{\sqrt{2}} (|j\rangle + |k\rangle)$
!
! '-' = 1/sqrt(2) (|j> - |k>)
! * $- = \frac{1}{\sqrt{2}} (|j\rangle - |k\rangle)$
!
! by convention, the '+' MO is in the lower index (min(j,k))
! by convention, the '-' MO is in the larger index (max(j,k))
! by convention, the '+' |MO| is in the lowest index (min(j,k))
! by convention, the '-' |MO| is in the highest index (max(j,k))
END_DOC
double precision :: array_tmp(ao_num,2),dsqrt_2
if(j==k)then
@ -283,9 +286,9 @@ end
subroutine ao_ortho_cano_to_ao(A_ao,LDA_ao,A,LDA)
implicit none
BEGIN_DOC
! Transform A from the AO basis to the orthogonal AO basis
! Transform A from the |AO| basis to the orthogonal |AO| basis
!
! C^(-1).A_ao.Ct^(-1)
! $C^{-1}.A_{ao}.C^\dagger^{-1}$
END_DOC
integer, intent(in) :: LDA_ao,LDA
double precision, intent(in) :: A_ao(LDA_ao,*)

7
src/mo_one_e_integrals/pot_mo_ints.irp.f
View File

@ -1,7 +1,7 @@
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral, (mo_tot_num,mo_tot_num)]
implicit none
BEGIN_DOC
! interaction nuclear electron on the MO basis
! Nucleus-electron interaction on the |MO| basis
END_DOC
if (read_mo_one_integrals) then
@ -26,8 +26,9 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, mo_nucl_elec_integral_per_atom, (mo_tot_num,mo_tot_num,nucl_num)]
implicit none
BEGIN_DOC
! mo_nucl_elec_integral_per_atom(i,j,k) = -<MO(i)|1/|r-Rk|MO(j)>
! where Rk is the geometry of the kth atom
! mo_nucl_elec_integral_per_atom(i,j,k) =
! $\langle \phi_i| -\frac{1}{|r-R_k|} | \phi_j \rangle$.
! where R_k is the coordinate of the k-th nucleus.
END_DOC
integer :: k

34
src/mo_two_e_erf_integrals/map_integrals_erf.irp.f
View File

@ -4,7 +4,7 @@ use map_module
integer function load_mo_integrals_erf(filename)
implicit none
BEGIN_DOC
! Read from disk the $ao integrals
! Read from disk the |MO| erf integrals
END_DOC
character*(*), intent(in) :: filename
integer*8 :: i
@ -52,14 +52,14 @@ end
BEGIN_PROVIDER [ type(map_type), mo_integrals_erf_map ]
implicit none
BEGIN_DOC
! MO integrals
! |MO| integrals
END_DOC
integer(key_kind) :: key_max
integer(map_size_kind) :: sze
call bielec_integrals_index(mo_tot_num,mo_tot_num,mo_tot_num,mo_tot_num,key_max)
sze = key_max
call map_init(mo_integrals_erf_map,sze)
print*, 'MO ERF map initialized'
print*, 'MO erf map initialized'
END_PROVIDER
subroutine insert_into_mo_integrals_erf_map(n_integrals, &
@ -68,7 +68,7 @@ subroutine insert_into_mo_integrals_erf_map(n_integrals, &
implicit none
BEGIN_DOC
! Create new entry into MO map, or accumulate in an existing entry
! Create new entry into |MO| map, or accumulate in an existing entry
END_DOC
integer, intent(in) :: n_integrals
@ -92,7 +92,7 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_integrals_erf_cache, (0:64*64*64*64) ]
implicit none
BEGIN_DOC
! Cache of MO integrals for fast access
! Cache of |MO| integrals for fast access
END_DOC
PROVIDE mo_bielec_integrals_erf_in_map
integer :: i,j,k,l
@ -127,7 +127,7 @@ double precision function get_mo_bielec_integral_erf(i,j,k,l,map)
use map_module
implicit none
BEGIN_DOC
! Returns one integral <ij|kl> in the MO basis
! Returns one integral $\langle ij|kl \rangle$ in the |MO| basis
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind) :: idx
@ -158,7 +158,7 @@ end
double precision function mo_bielec_integral_erf(i,j,k,l)
implicit none
BEGIN_DOC
! Returns one integral <ij|kl> in the MO basis
! Returns one integral $\langle ij|kl \rangle$ in the |MO| basis
END_DOC
integer, intent(in) :: i,j,k,l
double precision :: get_mo_bielec_integral_erf
@ -173,7 +173,7 @@ subroutine get_mo_bielec_integrals_erf(j,k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ij|kl> in the MO basis, all
! Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all
! i for j,k,l fixed.
END_DOC
integer, intent(in) :: j,k,l, sze
@ -204,8 +204,8 @@ subroutine get_mo_bielec_integrals_erf_ij(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ij|kl> in the MO basis, all
! i(1)j(2) 1/r12 k(1)l(2)
! Returns multiple integrals $\langle ij|kl \rangle$ in the |MO| basis, all
! $\int i(1)j(2) \frac{1}{r_{12}} k(1)l(2)$
! i, j for k,l fixed.
END_DOC
integer, intent(in) :: k,l, sze
@ -259,8 +259,8 @@ subroutine get_mo_bielec_integrals_erf_i1j1(k,l,sze,out_array,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ik|jl> in the MO basis, all
! i(1)j(1) erf(mu_erf * r12) /r12 k(2)l(2)
! Returns multiple integrals $\langle ik|jl \rangle$ in the |MO| basis, all
! $\int i(1)j(1) \frac{\erf(\mu * r_{12})}{r_{12}} k(2)l(2)$
! i, j for k,l fixed.
END_DOC
integer, intent(in) :: k,l, sze
@ -314,7 +314,8 @@ subroutine get_mo_bielec_integrals_erf_coulomb_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ki|li>
! Returns multiple integrals $\langle ki|li \rangle$
!
! k(1)i(2) 1/r12 l(1)i(2) :: out_val(i1)
! for k,l fixed.
END_DOC
@ -347,8 +348,9 @@ subroutine get_mo_bielec_integrals_erf_exch_ii(k,l,sze,out_val,map)
use map_module
implicit none
BEGIN_DOC
! Returns multiple integrals <ki|il>
! k(1)i(2) 1/r12 i(1)l(2) :: out_val(i1)
! Returns multiple integrals $\langle ki|il \rangle$
!
! $\int k(1)i(2) \frac{1}{r_{12}} i(1)l(2)$ :: out_val(i1)
! for k,l fixed.
END_DOC
integer, intent(in) :: k,l, sze
@ -380,7 +382,7 @@ end
integer*8 function get_mo_erf_map_size()
implicit none
BEGIN_DOC
! Return the number of elements in the MO map
! Returns the number of elements in the |MO| map
END_DOC
get_mo_erf_map_size = mo_integrals_erf_map % n_elements
end

39
src/perturbation/pt2_equations.irp.f
View File

@ -6,13 +6,12 @@ subroutine pt2_epstein_nesbet ($arguments)
$declarations
BEGIN_DOC
! compute the standard Epstein-Nesbet perturbative first order coefficient and second order energetic contribution
! Compute the standard Epstein-Nesbet perturbative first order coefficient and
! second order energetic contribution for the various N_st states.
!
! for the various N_st states.
! `c_pert(i)` = $\\frac{\langle i|H|\\alpha \\rangle}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$.
!
! c_pert(i) = <psi(i)|H|det_pert>/( E(i) - <det_pert|H|det_pert> )
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/( E(i) - <det_pert|H|det_pert> )
! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{ E_n - \\langle \\alpha|H|\\alpha \\rangle }$.
!
END_DOC
@ -51,11 +50,10 @@ subroutine pt2_qdpt ($arguments)
$declarations
BEGIN_DOC
! compute the QDPT first order coefficient and second order energetic contribution
!
! Computes the QDPT first order coefficient and second order energetic contribution
! for the various N_st states.
!
! c_pert(i) = <psi(i)|H|det_pert>/( <psi(i)|H|psi(i)> - <det_pert|H|det_pert> )
! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\langle i|H|i \\rangle - \\langle \\alpha|H|\\alpha \\rangle}$.
!
END_DOC
@ -104,13 +102,12 @@ subroutine pt2_epstein_nesbet_2x2 ($arguments)
$declarations
BEGIN_DOC
! compute the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
!
! Computes the Epstein-Nesbet 2x2 diagonalization coefficient and energetic contribution
! for the various N_st states.
!
! e_2_pert(i) = 0.5 * (( <det_pert|H|det_pert> - E(i) ) - sqrt( ( <det_pert|H|det_pert> - E(i)) ^2 + 4 <psi(i)|H|det_pert>^2 )
! `e_2_pert(i)` = $\\frac{1}{2} ( \\langle \\alpha|H|\\alpha \\rangle - E_n) - \\sqrt{ (\\langle \\alpha|H|\\alpha \\rangle - E_n)^2 + 4 \\langle i|H|\\alpha \\rangle^2 }$.
!
! c_pert(i) = e_2_pert(i)/ <psi(i)|H|det_pert>
! `c_pert(i)` = `e_2_pert(i)` $\\times \\frac{1}{ \\langle i|H|\\alpha \\rangle}$.
!
END_DOC
@ -206,13 +203,12 @@ subroutine pt2_moller_plesset ($arguments)
$declarations
BEGIN_DOC
! compute the standard Moller-Plesset perturbative first order coefficient and second order energetic contribution
! Computes the standard Moller-Plesset perturbative first order coefficient and second
! order energetic contribution for the various N_st states.
!
! for the various n_st states.
! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\text{difference of orbital energies}}$.
!
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{\\text{difference of orbital energies}}$.
!
END_DOC
@ -259,13 +255,12 @@ subroutine pt2_moller_plesset_general ($arguments)
$declarations
BEGIN_DOC
! compute the general Moller-Plesset perturbative first order coefficient and second order energetic contribution
! Computes the standard Moller-Plesset perturbative first order coefficient and second
! order energetic contribution for the various N_st states.
!
! for the various n_st states.
! `c_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle}{\\text{difference of orbital energies}}$.
!
! c_pert(i) = <psi(i)|H|det_pert>/(difference of orbital energies)
!
! e_2_pert(i) = <psi(i)|H|det_pert>^2/(difference of orbital energies)
! `e_2_pert(i)` = $\\frac{\\langle i|H|\\alpha \\rangle^2}{\\text{difference of orbital energies}}$.
!
END_DOC

11
tests/bats/common.bats.sh
View File

@ -44,3 +44,14 @@ function test_exe() {
fi
}
run_only_test() {
if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" -ne "$1" ]]; then
skip
fi
}
setup() {
if [[ -n $TEST ]] ; then
run_only_test $TEST
fi
}

2
tests/bats_to_sh.py
View File

@ -13,7 +13,7 @@ for i in raw_data:
if i == "@":
inside = True
elif i == "{" and inside and level == 0:
new_i = ""
new_i = "\nsetup\n"
elif i == "}" and inside and level == 1:
inside = False
new_i = ""