Debugs Obara-Saika integral matrices. More...

Functions/Subroutines
subroutine, public	overlap_ab_test (la_max, la_min, npgfa, zeta, lb_max, lb_min, npgfb, zetb, ra, rb, sab, dmax)
	recursive test routines for integral (a,b)

subroutine, public	overlap_abc_test (la_max, npgfa, zeta, la_min, lb_max, npgfb, zetb, lb_min, lc_max, npgfc, zetc, lc_min, ra, rb, rc, sabc, dmax)
	recursive test routines for integral (a,b,c)

subroutine, public	overlap_aabb_test (la_max1, la_min1, npgfa1, zeta1, la_max2, la_min2, npgfa2, zeta2, lb_max1, lb_min1, npgfb1, zetb1, lb_max2, lb_min2, npgfb2, zetb2, ra, rb, saabb, dmax)
	recursive test routines for integral (aa,bb)

Detailed Description

Debugs Obara-Saika integral matrices.

Function/Subroutine Documentation

subroutine, public debug_os_integrals::overlap_ab_test	(	integer, intent(in)	la_max,
		integer, intent(in)	la_min,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max,
		integer, intent(in)	lb_min,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(3), intent(in)	ra,
		real(kind=dp), dimension(3), intent(in)	rb,
		real(kind=dp), dimension(:, :), intent(in)	sab,
		real(kind=dp), intent(inout)	dmax
	)

recursive test routines for integral (a,b)

Parameters

Definition at line 133 of file debug_os_integrals.F.

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subroutine, public debug_os_integrals::overlap_abc_test	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		integer, intent(in)	lb_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	npgfc,
		real(kind=dp), dimension(:), intent(in)	zetc,
		integer, intent(in)	lc_min,
		real(kind=dp), dimension(3), intent(in)	ra,
		real(kind=dp), dimension(3), intent(in)	rb,
		real(kind=dp), dimension(3), intent(in)	rc,
		real(kind=dp), dimension(:, :, :), intent(in)	sabc,
		real(kind=dp), intent(inout)	dmax
	)

recursive test routines for integral (a,b,c)

Parameters

Definition at line 302 of file debug_os_integrals.F.

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subroutine, public debug_os_integrals::overlap_aabb_test	(	integer, intent(in)	la_max1,
		integer, intent(in)	la_min1,
		integer, intent(in)	npgfa1,
		real(kind=dp), dimension(:), intent(in)	zeta1,
		integer, intent(in)	la_max2,
		integer, intent(in)	la_min2,
		integer, intent(in)	npgfa2,
		real(kind=dp), dimension(:), intent(in)	zeta2,
		integer, intent(in)	lb_max1,
		integer, intent(in)	lb_min1,
		integer, intent(in)	npgfb1,
		real(kind=dp), dimension(:), intent(in)	zetb1,
		integer, intent(in)	lb_max2,
		integer, intent(in)	lb_min2,
		integer, intent(in)	npgfb2,
		real(kind=dp), dimension(:), intent(in)	zetb2,
		real(kind=dp), dimension(3), intent(in)	ra,
		real(kind=dp), dimension(3), intent(in)	rb,
		real(kind=dp), dimension(:, :, :, :), intent(in)	saabb,
		real(kind=dp), intent(inout)	dmax
	)

recursive test routines for integral (aa,bb)

Parameters

Definition at line 509 of file debug_os_integrals.F.

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