GG_shell_mixed_integrals_gbl Module Reference

Data Types
type	GG_shell_integrals_obj
	Object that can be used to evaluate mixed BTO/CGTO 2-electron integrals involving at least two shells of CGTOs, i.e. BBGG, BGBG and BGGG classes of integrals. This object can only be used once the grid_r1_r2 from grid_mod has been initialized. More...

Functions/Subroutines
subroutine, public	CMS_CGTO_on_grid (r, n, cgto_shell, cgto_on_grid)
	Evaluates the radial part of a CGTO which is assumed to be sitting on the CMS on the grid of radial points.

Variables
type(real_harmonics_obj)	real_harmonics
	Used to evaluate the real spherical and solid harmonics. PRIVATE FOR ALL THREADS.

Function/Subroutine Documentation

CMS_CGTO_on_grid()

subroutine, public GG_shell_mixed_integrals_gbl::CMS_CGTO_on_grid	(	real(kind=cfp), dimension(n), intent(in)	r,
		integer, intent(in)	n,
		type(cgto_shell_data_obj), intent(in)	cgto_shell,
		real(kind=cfp), dimension(:), allocatable	cgto_on_grid )

Evaluates the radial part of a CGTO which is assumed to be sitting on the CMS on the grid of radial points.

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Variable Documentation

real_harmonics

type(real_harmonics_obj) GG_shell_mixed_integrals_gbl::real_harmonics

Used to evaluate the real spherical and solid harmonics. PRIVATE FOR ALL THREADS.