mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 15:12:14 +02:00
681 lines
25 KiB
ReStructuredText
681 lines
25 KiB
ReStructuredText
============
|
|
Utils Module
|
|
============
|
|
|
|
Contains general purpose utilities.
|
|
|
|
Documentation
|
|
=============
|
|
.. Do not edit this section It was auto-generated
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
`a_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L252>`_
|
|
Undocumented
|
|
|
|
|
|
`add_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L306>`_
|
|
Add two polynomials
|
|
D(t) =! D(t) +( B(t)+C(t))
|
|
|
|
|
|
`add_poly_multiply <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L334>`_
|
|
Add a polynomial multiplied by a constant
|
|
D(t) =! D(t) +( cst * B(t))
|
|
|
|
|
|
`align_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L48>`_
|
|
Compute 1st dimension such that it is aligned for vectorization.
|
|
|
|
|
|
`apply_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L320>`_
|
|
Apply the rotation found by find_rotation
|
|
|
|
|
|
`approx_dble <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L371>`_
|
|
Undocumented
|
|
|
|
|
|
`b_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L257>`_
|
|
Undocumented
|
|
|
|
|
|
`binom <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L31>`_
|
|
Binomial coefficients
|
|
|
|
|
|
`binom_func <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L1>`_
|
|
.. math ::
|
|
.br
|
|
\frac{i!}{j!(i-j)!}
|
|
.br
|
|
|
|
|
|
`binom_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L32>`_
|
|
Binomial coefficients
|
|
|
|
|
|
`dble_fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L136>`_
|
|
Undocumented
|
|
|
|
|
|
`dble_fact_even <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L153>`_
|
|
n!!
|
|
|
|
|
|
`dble_fact_odd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L197>`_
|
|
n!!
|
|
|
|
|
|
`dble_logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L231>`_
|
|
n!!
|
|
|
|
|
|
`ddfact2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L243>`_
|
|
Undocumented
|
|
|
|
|
|
`dset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L27>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`dset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L94>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L339>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`dtranspose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L41>`_
|
|
Transpose input matrix A into output matrix B
|
|
|
|
|
|
`erf0 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L105>`_
|
|
Undocumented
|
|
|
|
|
|
`f_integral <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L408>`_
|
|
function that calculates the following integral
|
|
\int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
|
|
|
|
|
|
`fact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L63>`_
|
|
n!
|
|
|
|
|
|
`fact_inv <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L123>`_
|
|
1/n!
|
|
|
|
|
|
`find_rotation <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L301>`_
|
|
Find A.C = B
|
|
|
|
|
|
`gammln <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L271>`_
|
|
Undocumented
|
|
|
|
|
|
`gammp <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L133>`_
|
|
Undocumented
|
|
|
|
|
|
`gaussian_product <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L184>`_
|
|
Gaussian product in 1D.
|
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
|
|
|
|
|
`gaussian_product_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L226>`_
|
|
Gaussian product in 1D.
|
|
e^{-a (x-x_A)^2} e^{-b (x-x_B)^2} = K_{ab}^x e^{-p (x-x_P)^2}
|
|
|
|
|
|
`gcf <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L211>`_
|
|
Undocumented
|
|
|
|
|
|
`get_pseudo_inverse <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L247>`_
|
|
Find C = A^-1
|
|
|
|
|
|
`give_explicit_poly_and_gaussian <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L46>`_
|
|
Transforms the product of
|
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
|
into
|
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
|
|
|
|
|
`give_explicit_poly_and_gaussian_double <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L122>`_
|
|
Transforms the product of
|
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3)
|
|
exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta) exp(-(r-Nucl_center)^2 gama
|
|
.br
|
|
into
|
|
fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
|
* [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
|
* [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
|
|
|
|
|
`give_explicit_poly_and_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L1>`_
|
|
Transform the product of
|
|
(x-x_A)^a(1) (x-x_B)^b(1) (x-x_A)^a(2) (y-y_B)^b(2) (z-z_A)^a(3) (z-z_B)^b(3) exp(-(r-A)^2 alpha) exp(-(r-B)^2 beta)
|
|
into
|
|
fact_k (x-x_P)^iorder(1) (y-y_P)^iorder(2) (z-z_P)^iorder(3) exp(-p(r-P)^2)
|
|
|
|
|
|
`gser <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L167>`_
|
|
Undocumented
|
|
|
|
|
|
`heap_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L210>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`heap_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L273>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`heap_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L744>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`heap_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L807>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`heap_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L566>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`heap_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L629>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`heap_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L388>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`heap_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L451>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`heap_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L32>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`heap_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L95>`_
|
|
Sort array x(isize) using the heap sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`hermite <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L540>`_
|
|
Hermite polynomial
|
|
|
|
|
|
`i2radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L327>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i2set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L102>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`i2set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L271>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L873>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`i8radix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L165>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i8radix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L651>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`i8set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L77>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`i8set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L212>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L695>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_dsort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L180>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_dsort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L61>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_i2sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L714>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_i2sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L238>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_i8sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L536>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_i8sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L179>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L358>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_isort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L120>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`insertion_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L2>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`insertion_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L2>`_
|
|
Sort array x(isize) using the insertion sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`inv_int <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L278>`_
|
|
1/i
|
|
|
|
|
|
`iradix_sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L3>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`iradix_sort_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_452#L489>`_
|
|
Sort integer array x(isize) using the radix sort algorithm.
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
iradix should be -1 in input.
|
|
|
|
|
|
`iset_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L52>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`iset_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L153>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`isort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L517>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`lapack_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L399>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_diag_s2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L462>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_diagd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L332>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`lapack_partial_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L528>`_
|
|
Diagonalize matrix H
|
|
.br
|
|
H is untouched between input and ouptut
|
|
.br
|
|
eigevalues(i) = ith lowest eigenvalue of the H matrix
|
|
.br
|
|
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
|
|
.br
|
|
|
|
|
|
`logfact <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L91>`_
|
|
n!
|
|
|
|
|
|
`lowercase <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L395>`_
|
|
Transform to lower case
|
|
|
|
|
|
`map_load_from_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L70>`_
|
|
Undocumented
|
|
|
|
|
|
`map_save_to_disk <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/map_functions.irp.f#L1>`_
|
|
Undocumented
|
|
|
|
|
|
`multiply_poly <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L264>`_
|
|
Multiply two polynomials
|
|
D(t) =! D(t) +( B(t)*C(t))
|
|
|
|
|
|
`normalize <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L348>`_
|
|
Normalizes vector u
|
|
u is expected to be aligned in memory.
|
|
|
|
|
|
`nproc <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L304>`_
|
|
Number of current OpenMP threads
|
|
|
|
|
|
`ortho_canonical <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L45>`_
|
|
Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
|
|
.br
|
|
overlap : overlap matrix
|
|
.br
|
|
LDA : leftmost dimension of overlap array
|
|
.br
|
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
|
.br
|
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
|
orthogonal vectors
|
|
.br
|
|
LDC : leftmost dimension of C
|
|
.br
|
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
|
.br
|
|
|
|
|
|
`ortho_lowdin <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L162>`_
|
|
Compute C_new=C_old.S^-1/2 orthogonalization.
|
|
.br
|
|
overlap : overlap matrix
|
|
.br
|
|
LDA : leftmost dimension of overlap array
|
|
.br
|
|
N : Overlap matrix is NxN (array is (LDA,N) )
|
|
.br
|
|
C : Coefficients of the vectors to orthogonalize. On exit,
|
|
orthogonal vectors
|
|
.br
|
|
LDC : leftmost dimension of C
|
|
.br
|
|
m : Coefficients matrix is MxN, ( array is (LDC,N) )
|
|
.br
|
|
|
|
|
|
`ortho_qr <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L128>`_
|
|
Orthogonalization using Q.R factorization
|
|
.br
|
|
A : matrix to orthogonalize
|
|
.br
|
|
LDA : leftmost dimension of A
|
|
.br
|
|
n : Number of rows of A
|
|
.br
|
|
m : Number of columns of A
|
|
.br
|
|
|
|
|
|
`overlap_a_b_c <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L35>`_
|
|
Undocumented
|
|
|
|
|
|
`overlap_gaussian_x <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L1>`_
|
|
.. math::
|
|
.br
|
|
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
|
|
.br
|
|
|
|
|
|
`overlap_gaussian_xyz <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L113>`_
|
|
.. math::
|
|
.br
|
|
S_x = \int (x-A_x)^{a_x} exp(-\alpha(x-A_x)^2) (x-B_x)^{b_x} exp(-beta(x-B_x)^2) dx \\
|
|
S = S_x S_y S_z
|
|
.br
|
|
|
|
|
|
`overlap_x_abs <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/one_e_integration.irp.f#L175>`_
|
|
.. math ::
|
|
.br
|
|
\int_{-infty}^{+infty} (x-A_center)^(power_A) * (x-B_center)^power_B * exp(-alpha(x-A_center)^2) * exp(-beta(x-B_center)^2) dx
|
|
.br
|
|
|
|
|
|
`progress_active <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L29>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_bar <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L27>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_timeout <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L28>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_title <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L31>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`progress_value <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L30>`_
|
|
Current status for displaying progress bars. Global variable.
|
|
|
|
|
|
`recentered_poly2 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L363>`_
|
|
Recenter two polynomials
|
|
|
|
|
|
`rint <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L436>`_
|
|
.. math::
|
|
.br
|
|
\int_0^1 dx \exp(-p x^2) x^n
|
|
.br
|
|
|
|
|
|
`rint1 <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L596>`_
|
|
Standard version of rint
|
|
|
|
|
|
`rint_large_n <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L565>`_
|
|
Version of rint for large values of n
|
|
|
|
|
|
`rint_sum <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/integration.irp.f#L484>`_
|
|
Needed for the calculation of two-electron integrals.
|
|
|
|
|
|
`rinteg <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L47>`_
|
|
Undocumented
|
|
|
|
|
|
`rintgauss <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L31>`_
|
|
Undocumented
|
|
|
|
|
|
`run_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L45>`_
|
|
Display a progress bar with documentation of what is happening
|
|
|
|
|
|
`sabpartial <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/need.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`set_order <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_216#L2>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
|
|
|
|
`set_order_big <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_283#L35>`_
|
|
array A has already been sorted, and iorder has contains the new order of
|
|
elements of A. This subroutine changes the order of x to match the new order of A.
|
|
This is a version for very large arrays where the indices need
|
|
to be in integer*8 format
|
|
|
|
|
|
`set_zero_extra_diag <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L585>`_
|
|
Undocumented
|
|
|
|
|
|
`sort <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/sort.irp.f_template_184#L161>`_
|
|
Sort array x(isize).
|
|
iorder in input should be (1,2,3,...,isize), and in output
|
|
contains the new order of the elements.
|
|
|
|
|
|
`start_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L1>`_
|
|
Starts the progress bar
|
|
|
|
|
|
`stop_progress <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/progress.irp.f#L19>`_
|
|
Stop the progress bar
|
|
|
|
|
|
`svd <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/LinearAlgebra.irp.f#L1>`_
|
|
Compute A = U.D.Vt
|
|
.br
|
|
LDx : leftmost dimension of x
|
|
.br
|
|
Dimsneion of A is m x n
|
|
.br
|
|
|
|
|
|
`transpose <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/transpose.irp.f#L2>`_
|
|
Transpose input matrix A into output matrix B
|
|
|
|
|
|
`u_dot_u <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L334>`_
|
|
Compute <u|u>
|
|
|
|
|
|
`u_dot_v <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L320>`_
|
|
Compute <u|v>
|
|
|
|
|
|
`wall_time <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L289>`_
|
|
The equivalent of cpu_time, but for the wall time.
|
|
|
|
|
|
`write_git_log <http://github.com/LCPQ/quantum_package/tree/master/src/Utils/util.irp.f#L264>`_
|
|
Write the last git commit in file iunit.
|
|
|