GBTOlib: library for evaluation of molecular integrals in mixed Gaussian / B-spline basis 111
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function_integration_gbl::BB_legendre_integrand Type Reference
Inheritance diagram for function_integration_gbl::BB_legendre_integrand:
Collaboration diagram for function_integration_gbl::BB_legendre_integrand:

Public Member Functions

procedure wp_eval (data, x)
procedure ep_eval (data, x)
 integrand
procedure wp_eval_many (data, x, n)
procedure ep_eval_many (data, x, n)
Public Member Functions inherited from general_quadrature_gbl::function_1d_many
generic, public eval wp_eval_many
 This must be used in all routines using this object to evaluate the function. This symbol is resolved into one of wp_eval, ep_eval depending on the floating point type of X on input.
generic, public eval ep_eval_many
 This must be used in all routines using this object to evaluate the function. This symbol is resolved into one of wp_eval, ep_eval depending on the floating point type of X on input.
procedure(wp_user_function_interface_many), deferred wp_eval_many (data, x, n)
procedure(ep_user_function_interface_many), deferred ep_eval_many (data, x, n)
Public Member Functions inherited from general_quadrature_gbl::function_1d
generic, public eval wp_eval
 This must be used in all routines using this object to evaluate the function. This symbol is resolved into one of wp_eval, ep_eval depending on the floating point type of X on input.
generic, public eval ep_eval
 This must be used in all routines using this object to evaluate the function. This symbol is resolved into one of wp_eval, ep_eval depending on the floating point type of X on input.
procedure(wp_user_function_interface), deferred wp_eval (data, x)
procedure(ep_user_function_interface), deferred ep_eval (data, x)

Public Attributes

integer l = -1
 Angular momentum corresponding to the Legendre term.
real(kind=cfpr1 = -1.0_cfp
 Value of the radial coordinate r1 from the radial Legendre resolution.
real(kind=cfpfac = -1.0_cfp
 Multiplicative factor used in the evaluation. Typically you'll want it to be: fac = fourpi/(2*l+1.0_cfp)*norm1*norm2, where norm1, norm2 are the normalization factors for the two B-splines.
integer order = -1
 Order of the radial B-spline basis.
integer n
 Number of B-splines.
real(kind=cfp), dimension(:), allocatable bcoef1
 Array of coefficients in the B-spline basis that can be used to evaluate B-spline basis functions.
real(kind=cfp), dimension(:), allocatable bcoef2
real(kind=cfp), dimension(:), allocatable knots
 Array of knots.
real(kind=cfp), dimension(:), allocatable work
 Work array used for evaluation of this spline.
integer inbv = 0
 Helper variable used for evaluation of B-splines.
Public Attributes inherited from general_quadrature_gbl::function_1d
integer neval = 0
 Number of function evaulation, number of subdivisions (applicable for adaptive quadratures).
integer ndiv = 0
integer max_div = 2*limit
 Maximum number of sub-divisions of the area to integrate over.

Member Function/Subroutine Documentation

◆ ep_eval()

procedure ep_eval ( class(bb_legendre_integrand) data,
real(ep1), intent(in) x )

integrand

◆ ep_eval_many()

procedure ep_eval_many ( class(bb_legendre_integrand) data,
real(ep1), dimension(n), intent(in) x,
integer, intent(in) n )

◆ wp_eval()

procedure wp_eval ( class(bb_legendre_integrand) data,
real(wp), intent(in) x )

◆ wp_eval_many()

procedure wp_eval_many ( class(bb_legendre_integrand) data,
real(wp), dimension(n), intent(in) x,
integer, intent(in) n )

Member Data Documentation

◆ bcoef1

real(kind=cfp), dimension(:), allocatable function_integration_gbl::BB_legendre_integrand::bcoef1

Array of coefficients in the B-spline basis that can be used to evaluate B-spline basis functions.

◆ bcoef2

real(kind=cfp), dimension(:), allocatable function_integration_gbl::BB_legendre_integrand::bcoef2

◆ fac

real(kind=cfp) function_integration_gbl::BB_legendre_integrand::fac = -1.0_cfp

Multiplicative factor used in the evaluation. Typically you'll want it to be: fac = fourpi/(2*l+1.0_cfp)*norm1*norm2, where norm1, norm2 are the normalization factors for the two B-splines.

◆ inbv

integer function_integration_gbl::BB_legendre_integrand::inbv = 0

Helper variable used for evaluation of B-splines.

◆ knots

real(kind=cfp), dimension(:), allocatable function_integration_gbl::BB_legendre_integrand::knots

Array of knots.

◆ l

integer function_integration_gbl::BB_legendre_integrand::l = -1

Angular momentum corresponding to the Legendre term.

◆ n

integer function_integration_gbl::BB_legendre_integrand::n

Number of B-splines.

◆ order

integer function_integration_gbl::BB_legendre_integrand::order = -1

Order of the radial B-spline basis.

◆ r1

real(kind=cfp) function_integration_gbl::BB_legendre_integrand::r1 = -1.0_cfp

Value of the radial coordinate r1 from the radial Legendre resolution.

◆ work

real(kind=cfp), dimension(:), allocatable function_integration_gbl::BB_legendre_integrand::work

Work array used for evaluation of this spline.


The documentation for this type was generated from the following file: