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quantum_package/docs/source/modules/utils.rst
Anthony Scemama fd93373543 Working on doc
2019-01-16 11:47:09 +01:00

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.. _utils:
.. program:: utils
.. default-role:: option
=====
utils
=====
Contains general purpose utilities (sorting, maps, etc).
Providers
---------
.. c:var:: binom
.. code:: text
double precision, allocatable :: binom (0:40,0:40)
double precision, allocatable :: binom_transp (0:40,0:40)
File: :file:`util.irp.f`
Binomial coefficients
.. c:var:: binom_int
.. code:: text
integer*8, allocatable :: binom_int (0:40,0:40)
integer*8, allocatable :: binom_int_transp (0:40,0:40)
File: :file:`util.irp.f`
Binomial coefficients, as integers*8
.. c:var:: binom_int_transp
.. code:: text
integer*8, allocatable :: binom_int (0:40,0:40)
integer*8, allocatable :: binom_int_transp (0:40,0:40)
File: :file:`util.irp.f`
Binomial coefficients, as integers*8
.. c:var:: binom_transp
.. code:: text
double precision, allocatable :: binom (0:40,0:40)
double precision, allocatable :: binom_transp (0:40,0:40)
File: :file:`util.irp.f`
Binomial coefficients
.. c:var:: degree_max_integration_lebedev
.. code:: text
integer :: degree_max_integration_lebedev
File: :file:`angular_integration.irp.f`
integrate correctly a polynom of order "degree_max_integration_lebedev" needed for the angular integration according to LEBEDEV formulae
.. c:var:: dtranspose
.. code:: text
recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
File: :file:`transpose.irp.f`
Transpose input matrix A into output matrix B
.. c:var:: fact_inv
.. code:: text
double precision, allocatable :: fact_inv (128)
File: :file:`util.irp.f`
1/n!
.. c:var:: i2radix_sort
.. code:: text
recursive subroutine i2radix_sort(x,iorder,isize,iradix)
File: :file:`sort.irp.f_template_644`
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.
.. c:var:: i8radix_sort
.. code:: text
recursive subroutine i8radix_sort(x,iorder,isize,iradix)
File: :file:`sort.irp.f_template_644`
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.
.. c:var:: i8radix_sort_big
.. code:: text
recursive subroutine i8radix_sort_big(x,iorder,isize,iradix)
File: :file:`sort.irp.f_template_644`
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.
.. c:var:: inv_int
.. code:: text
double precision, allocatable :: inv_int (128)
File: :file:`util.irp.f`
1/i
.. c:var:: iradix_sort
.. code:: text
recursive subroutine iradix_sort(x,iorder,isize,iradix)
File: :file:`sort.irp.f_template_644`
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.
.. c:var:: iradix_sort_big
.. code:: text
recursive subroutine iradix_sort_big(x,iorder,isize,iradix)
File: :file:`sort.irp.f_template_644`
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.
.. c:var:: n_points_integration_angular_lebedev
.. code:: text
integer :: n_points_integration_angular_lebedev
File: :file:`angular_integration.irp.f`
Number of points needed for the angular integral
.. c:var:: nproc
.. code:: text
integer :: nproc
File: :file:`util.irp.f`
Number of current OpenMP threads
.. c:var:: overlap_gaussian_xyz
.. code:: text
subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
power_B,overlap_x,overlap_y,overlap_z,overlap,dim)
File: :file:`one_e_integration.irp.f`
.. math::
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
.. c:var:: phi_angular_integration_lebedev
.. code:: text
double precision, allocatable :: theta_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: phi_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: weights_angular_integration_lebedev (n_points_integration_angular_lebedev)
File: :file:`angular_integration.irp.f`
Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !!
.. c:var:: qp_max_mem
.. code:: text
integer :: qp_max_mem
File: :file:`memory.irp.f`
Maximum memory in Gb
.. c:var:: rec__quicksort
.. code:: text
recursive subroutine rec__quicksort(x, iorder, isize, first, last, level)
File: :file:`sort.irp.f_template_261`
.. c:var:: rec_d_quicksort
.. code:: text
recursive subroutine rec_d_quicksort(x, iorder, isize, first, last, level)
File: :file:`sort.irp.f_template_261`
.. c:var:: rec_i2_quicksort
.. code:: text
recursive subroutine rec_i2_quicksort(x, iorder, isize, first, last, level)
File: :file:`sort.irp.f_template_261`
.. c:var:: rec_i8_quicksort
.. code:: text
recursive subroutine rec_i8_quicksort(x, iorder, isize, first, last, level)
File: :file:`sort.irp.f_template_261`
.. c:var:: rec_i_quicksort
.. code:: text
recursive subroutine rec_i_quicksort(x, iorder, isize, first, last, level)
File: :file:`sort.irp.f_template_261`
.. c:var:: theta_angular_integration_lebedev
.. code:: text
double precision, allocatable :: theta_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: phi_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: weights_angular_integration_lebedev (n_points_integration_angular_lebedev)
File: :file:`angular_integration.irp.f`
Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !!
.. c:var:: transpose
.. code:: text
recursive subroutine transpose(A,LDA,B,LDB,d1,d2)
File: :file:`transpose.irp.f`
Transpose input matrix A into output matrix B
.. c:var:: weights_angular_integration_lebedev
.. code:: text
double precision, allocatable :: theta_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: phi_angular_integration_lebedev (n_points_integration_angular_lebedev)
double precision, allocatable :: weights_angular_integration_lebedev (n_points_integration_angular_lebedev)
File: :file:`angular_integration.irp.f`
Theta phi values together with the weights values for the angular integration : integral [dphi,dtheta] f(x,y,z) = 4 * pi * sum (1<i<n_points_integration_angular_lebedev) f(xi,yi,zi) Note that theta and phi are in DEGREES !!
Subroutines / functions
-----------------------
.. c:function:: a_coef
.. code:: text
double precision function a_coef(n)
File: :file:`need.irp.f`
.. c:function:: add_poly
.. code:: text
subroutine add_poly(b,nb,c,nc,d,nd)
File: :file:`integration.irp.f`
Add two polynomials D(t) =! D(t) +( B(t)+C(t))
.. c:function:: add_poly_multiply
.. code:: text
subroutine add_poly_multiply(b,nb,cst,d,nd)
File: :file:`integration.irp.f`
Add a polynomial multiplied by a constant D(t) =! D(t) +( cst * B(t))
.. c:function:: apply_rotation
.. code:: text
subroutine apply_rotation(A,LDA,R,LDR,B,LDB,m,n)
File: :file:`linear_algebra.irp.f`
Apply the rotation found by find_rotation
.. c:function:: approx_dble
.. code:: text
double precision function approx_dble(a,n)
File: :file:`util.irp.f`
.. c:function:: b_coef
.. code:: text
double precision function b_coef(n,u)
File: :file:`need.irp.f`
.. c:function:: binom_func
.. code:: text
double precision function binom_func(i,j)
File: :file:`util.irp.f`
.. math ::
\frac{i!}{j!(i-j)!}
.. c:function:: check_mem
.. code:: text
subroutine check_mem(rss_in,routine)
File: :file:`memory.irp.f`
Checks if n gigabytes can be allocated. If not, exit the run.
.. c:function:: dble_fact
.. code:: text
double precision function dble_fact(n)
File: :file:`util.irp.f`
.. c:function:: dble_fact_even
.. code:: text
double precision function dble_fact_even(n) result(fact2)
File: :file:`util.irp.f`
n!!
.. c:function:: dble_fact_odd
.. code:: text
double precision function dble_fact_odd(n) result(fact2)
File: :file:`util.irp.f`
n!!
.. c:function:: dble_logfact
.. code:: text
double precision function dble_logfact(n) result(logfact2)
File: :file:`util.irp.f`
n!!
.. c:function:: ddfact2
.. code:: text
double precision function ddfact2(n)
File: :file:`need.irp.f`
.. c:function:: dset_order
.. code:: text
subroutine dset_order(x,iorder,isize)
File: :file:`sort.irp.f_template_347`
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.
.. c:function:: dset_order_big
.. code:: text
subroutine dset_order_big(x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: dsort
.. code:: text
subroutine dsort(x,iorder,isize)
File: :file:`sort.irp.f_template_293`
Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: erf0
.. code:: text
double precision function erf0(x)
File: :file:`need.irp.f`
.. c:function:: extrapolate_data
.. code:: text
subroutine extrapolate_data(N_data, data, pt2, output)
File: :file:`extrapolation.irp.f`
Extrapolate the data to the FCI limit
.. c:function:: f_integral
.. code:: text
double precision function F_integral(n,p)
File: :file:`integration.irp.f`
function that calculates the following integral \int_{\-infty}^{+\infty} x^n \exp(-p x^2) dx
.. c:function:: fact
.. code:: text
double precision function fact(n)
File: :file:`util.irp.f`
n!
.. c:function:: find_rotation
.. code:: text
subroutine find_rotation(A,LDA,B,m,C,n)
File: :file:`linear_algebra.irp.f`
Find A.C = B
.. c:function:: gammln
.. code:: text
double precision function gammln(xx)
File: :file:`need.irp.f`
.. c:function:: gammp
.. code:: text
double precision function gammp(a,x)
File: :file:`need.irp.f`
.. c:function:: gaussian_product
.. code:: text
subroutine gaussian_product(a,xa,b,xb,k,p,xp)
File: :file:`integration.irp.f`
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}
.. c:function:: gaussian_product_x
.. code:: text
subroutine gaussian_product_x(a,xa,b,xb,k,p,xp)
File: :file:`integration.irp.f`
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}
.. c:function:: gcf
.. code:: text
subroutine gcf(gammcf,a,x,gln)
File: :file:`need.irp.f`
.. c:function:: get_inverse
.. code:: text
subroutine get_inverse(A,LDA,m,C,LDC)
File: :file:`linear_algebra.irp.f`
Returns the inverse of the square matrix A
.. c:function:: get_pseudo_inverse
.. code:: text
subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC)
File: :file:`linear_algebra.irp.f`
Find C = A^-1
.. c:function:: give_explicit_poly_and_gaussian
.. code:: text
subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)
File: :file:`integration.irp.f`
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 )
.. c:function:: give_explicit_poly_and_gaussian_double
.. code:: text
subroutine give_explicit_poly_and_gaussian_double(P_new,P_center,p,fact_k,iorder,alpha,beta,gama,a,b,A_center,B_center,Nucl_center,dim)
File: :file:`integration.irp.f`
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
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 )
.. c:function:: give_explicit_poly_and_gaussian_x
.. code:: text
subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alpha,beta,a,b,A_center,B_center,dim)
File: :file:`integration.irp.f`
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)
.. c:function:: gser
.. code:: text
subroutine gser(gamser,a,x,gln)
File: :file:`need.irp.f`
.. c:function:: heap_dsort
.. code:: text
subroutine heap_dsort(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: heap_dsort_big
.. code:: text
subroutine heap_dsort_big(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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
.. c:function:: heap_i2sort
.. code:: text
subroutine heap_i2sort(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: heap_i2sort_big
.. code:: text
subroutine heap_i2sort_big(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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
.. c:function:: heap_i8sort
.. code:: text
subroutine heap_i8sort(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: heap_i8sort_big
.. code:: text
subroutine heap_i8sort_big(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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
.. c:function:: heap_isort
.. code:: text
subroutine heap_isort(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: heap_isort_big
.. code:: text
subroutine heap_isort_big(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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
.. c:function:: heap_sort
.. code:: text
subroutine heap_sort(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: heap_sort_big
.. code:: text
subroutine heap_sort_big(x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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
.. c:function:: hermite
.. code:: text
double precision function hermite(n,x)
File: :file:`integration.irp.f`
Hermite polynomial
.. c:function:: i2set_order
.. code:: text
subroutine i2set_order(x,iorder,isize)
File: :file:`sort.irp.f_template_347`
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.
.. c:function:: i2set_order_big
.. code:: text
subroutine i2set_order_big(x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: i2sort
.. code:: text
subroutine i2sort(x,iorder,isize)
File: :file:`sort.irp.f_template_315`
Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: i8set_order
.. code:: text
subroutine i8set_order(x,iorder,isize)
File: :file:`sort.irp.f_template_347`
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.
.. c:function:: i8set_order_big
.. code:: text
subroutine i8set_order_big(x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: i8sort
.. code:: text
subroutine i8sort(x,iorder,isize)
File: :file:`sort.irp.f_template_315`
Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: insertion_dsort
.. code:: text
subroutine insertion_dsort (x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: insertion_dsort_big
.. code:: text
subroutine insertion_dsort_big (x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: insertion_i2sort
.. code:: text
subroutine insertion_i2sort (x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: insertion_i2sort_big
.. code:: text
subroutine insertion_i2sort_big (x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: insertion_i8sort
.. code:: text
subroutine insertion_i8sort (x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: insertion_i8sort_big
.. code:: text
subroutine insertion_i8sort_big (x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: insertion_isort
.. code:: text
subroutine insertion_isort (x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: insertion_isort_big
.. code:: text
subroutine insertion_isort_big (x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: insertion_sort
.. code:: text
subroutine insertion_sort (x,iorder,isize)
File: :file:`sort.irp.f_template_261`
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.
.. c:function:: insertion_sort_big
.. code:: text
subroutine insertion_sort_big (x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: iset_order
.. code:: text
subroutine iset_order(x,iorder,isize)
File: :file:`sort.irp.f_template_347`
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.
.. c:function:: iset_order_big
.. code:: text
subroutine iset_order_big(x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: isort
.. code:: text
subroutine isort(x,iorder,isize)
File: :file:`sort.irp.f_template_315`
Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: lapack_diag
.. code:: text
subroutine lapack_diag(eigvalues,eigvectors,H,nmax,n)
File: :file:`linear_algebra.irp.f`
Diagonalize matrix H
H is untouched between input and ouptut
eigevalues(i) = ith lowest eigenvalue of the H matrix
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.. c:function:: lapack_diagd
.. code:: text
subroutine lapack_diagd(eigvalues,eigvectors,H,nmax,n)
File: :file:`linear_algebra.irp.f`
Diagonalize matrix H
H is untouched between input and ouptut
eigevalues(i) = ith lowest eigenvalue of the H matrix
eigvectors(i,j) = <i|psi_j> where i is the basis function and psi_j is the j th eigenvector
.. c:function:: logfact
.. code:: text
double precision function logfact(n)
File: :file:`util.irp.f`
n!
.. c:function:: lowercase
.. code:: text
subroutine lowercase(txt,n)
File: :file:`util.irp.f`
Transform to lower case
.. c:function:: map_load_from_disk
.. code:: text
subroutine map_load_from_disk(filename,map)
File: :file:`map_functions.irp.f`
.. c:function:: map_save_to_disk
.. code:: text
subroutine map_save_to_disk(filename,map)
File: :file:`map_functions.irp.f`
.. c:function:: memory_of_double
.. code:: text
double precision function memory_of_double(n)
File: :file:`memory.irp.f`
Computes the memory required for n double precision elements in gigabytes.
.. c:function:: memory_of_int
.. code:: text
double precision function memory_of_int(n)
File: :file:`memory.irp.f`
Computes the memory required for n double precision elements in gigabytes.
.. c:function:: multiply_poly
.. code:: text
subroutine multiply_poly(b,nb,c,nc,d,nd)
File: :file:`integration.irp.f`
Multiply two polynomials D(t) =! D(t) +( B(t)*C(t))
.. c:function:: normalize
.. code:: text
subroutine normalize(u,sze)
File: :file:`util.irp.f`
Normalizes vector u
.. c:function:: ortho_canonical
.. code:: text
subroutine ortho_canonical(overlap,LDA,N,C,LDC,m)
File: :file:`linear_algebra.irp.f`
Compute C_new=C_old.U.s^-1/2 canonical orthogonalization.
overlap : overlap matrix
LDA : leftmost dimension of overlap array
N : Overlap matrix is NxN (array is (LDA,N) )
C : Coefficients of the vectors to orthogonalize. On exit, orthogonal vectors
LDC : leftmost dimension of C
m : Coefficients matrix is MxN, ( array is (LDC,N) )
.. c:function:: ortho_lowdin
.. code:: text
subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m)
File: :file:`linear_algebra.irp.f`
Compute C_new=C_old.S^-1/2 orthogonalization.
overlap : overlap matrix
LDA : leftmost dimension of overlap array
N : Overlap matrix is NxN (array is (LDA,N) )
C : Coefficients of the vectors to orthogonalize. On exit, orthogonal vectors
LDC : leftmost dimension of C
M : Coefficients matrix is MxN, ( array is (LDC,N) )
.. c:function:: ortho_qr
.. code:: text
subroutine ortho_qr(A,LDA,m,n)
File: :file:`linear_algebra.irp.f`
Orthogonalization using Q.R factorization
A : matrix to orthogonalize
LDA : leftmost dimension of A
n : Number of rows of A
m : Number of columns of A
.. c:function:: ortho_qr_unblocked
.. code:: text
subroutine ortho_qr_unblocked(A,LDA,m,n)
File: :file:`linear_algebra.irp.f`
Orthogonalization using Q.R factorization
A : matrix to orthogonalize
LDA : leftmost dimension of A
n : Number of rows of A
m : Number of columns of A
.. c:function:: overlap_gaussian_x
.. code:: text
double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_A,power_B,dim)
File: :file:`one_e_integration.irp.f`
.. math::
\sum_{-infty}^{+infty} (x-A_x)^ax (x-B_x)^bx exp(-alpha(x-A_x)^2) exp(-beta(x-B_X)^2) dx
.. c:function:: overlap_x_abs
.. code:: text
subroutine overlap_x_abs(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,lower_exp_val,dx,nx)
File: :file:`one_e_integration.irp.f`
.. math ::
\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
.. c:function:: print_memory_usage
.. code:: text
subroutine print_memory_usage()
File: :file:`memory.irp.f`
Prints the memory usage in the output
.. c:function:: quick_dsort
.. code:: text
subroutine quick_dsort(x, iorder, isize)
File: :file:`sort.irp.f_template_261`
Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: quick_i2sort
.. code:: text
subroutine quick_i2sort(x, iorder, isize)
File: :file:`sort.irp.f_template_261`
Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: quick_i8sort
.. code:: text
subroutine quick_i8sort(x, iorder, isize)
File: :file:`sort.irp.f_template_261`
Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: quick_isort
.. code:: text
subroutine quick_isort(x, iorder, isize)
File: :file:`sort.irp.f_template_261`
Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: quick_sort
.. code:: text
subroutine quick_sort(x, iorder, isize)
File: :file:`sort.irp.f_template_261`
Sort array x(isize) using the quicksort algorithm. iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: recentered_poly2
.. code:: text
subroutine recentered_poly2(P_new,x_A,x_P,a,P_new2,x_B,x_Q,b)
File: :file:`integration.irp.f`
Recenter two polynomials
.. c:function:: resident_memory
.. code:: text
subroutine resident_memory(value)
File: :file:`memory.irp.f`
Returns the current used memory in gigabytes used by the current process.
.. c:function:: rint
.. code:: text
double precision function rint(n,rho)
File: :file:`integration.irp.f`
.. math::
\int_0^1 dx \exp(-p x^2) x^n
.. c:function:: rint1
.. code:: text
double precision function rint1(n,rho)
File: :file:`integration.irp.f`
Standard version of rint
.. c:function:: rint_large_n
.. code:: text
double precision function rint_large_n(n,rho)
File: :file:`integration.irp.f`
Version of rint for large values of n
.. c:function:: rint_sum
.. code:: text
double precision function rint_sum(n_pt_out,rho,d1)
File: :file:`integration.irp.f`
Needed for the calculation of two-electron integrals.
.. c:function:: rinteg
.. code:: text
double precision function rinteg(n,u)
File: :file:`need.irp.f`
.. c:function:: rintgauss
.. code:: text
double precision function rintgauss(n)
File: :file:`need.irp.f`
.. c:function:: sabpartial
.. code:: text
double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l)
File: :file:`need.irp.f`
.. c:function:: set_order
.. code:: text
subroutine set_order(x,iorder,isize)
File: :file:`sort.irp.f_template_347`
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.
.. c:function:: set_order_big
.. code:: text
subroutine set_order_big(x,iorder,isize)
File: :file:`sort.irp.f_template_412`
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
.. c:function:: sort
.. code:: text
subroutine sort(x,iorder,isize)
File: :file:`sort.irp.f_template_293`
Sort array x(isize). iorder in input should be (1,2,3,...,isize), and in output contains the new order of the elements.
.. c:function:: sorted_dnumber
.. code:: text
subroutine sorted_dnumber(x,isize,n)
File: :file:`sort.irp.f_template_261`
Returns the number of sorted elements
.. c:function:: sorted_i2number
.. code:: text
subroutine sorted_i2number(x,isize,n)
File: :file:`sort.irp.f_template_261`
Returns the number of sorted elements
.. c:function:: sorted_i8number
.. code:: text
subroutine sorted_i8number(x,isize,n)
File: :file:`sort.irp.f_template_261`
Returns the number of sorted elements
.. c:function:: sorted_inumber
.. code:: text
subroutine sorted_inumber(x,isize,n)
File: :file:`sort.irp.f_template_261`
Returns the number of sorted elements
.. c:function:: sorted_number
.. code:: text
subroutine sorted_number(x,isize,n)
File: :file:`sort.irp.f_template_261`
Returns the number of sorted elements
.. c:function:: svd
.. code:: text
subroutine svd(A,LDA,U,LDU,D,Vt,LDVt,m,n)
File: :file:`linear_algebra.irp.f`
Compute A = U.D.Vt
LDx : leftmost dimension of x
Dimsneion of A is m x n
.. c:function:: total_memory
.. code:: text
subroutine total_memory(value)
File: :file:`memory.irp.f`
Returns the current used memory in gigabytes used by the current process.
.. c:function:: u_dot_u
.. code:: text
double precision function u_dot_u(u,sze)
File: :file:`util.irp.f`
Compute <u|u>
.. c:function:: u_dot_v
.. code:: text
double precision function u_dot_v(u,v,sze)
File: :file:`util.irp.f`
Compute <u|v>
.. c:function:: wall_time
.. code:: text
subroutine wall_time(t)
File: :file:`util.irp.f`
The equivalent of cpu_time, but for the wall time.
.. c:function:: write_git_log
.. code:: text
subroutine write_git_log(iunit)
File: :file:`util.irp.f`
Write the last git commit in file iunit.
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