ai_os_rr::os_rr_ovlp Interface Reference

Public Member Functions
subroutine	os_rr_ovlp_real (rap, la_max, rbp, lb_max, zet, ldrr, rr)
	Calculation of the basic Obara-Saika recurrence relation for real or complex product-center displacements. Each Cartesian table is normalized to a unit zeroth-degree integral.
subroutine	os_rr_ovlp_complex (rap, la_max, rbp, lb_max, zet, ldrr, rr)
	Calculation of the basic Obara-Saika recurrence relation for real or complex product-center displacements. Each Cartesian table is normalized to a unit zeroth-degree integral.

Detailed Description

Definition at line 23 of file ai_os_rr.F.

Member Function/Subroutine Documentation

os_rr_ovlp_real()

subroutine ai_os_rr::os_rr_ovlp::os_rr_ovlp_real	(	real (dp), dimension(3), intent(in)	rap,
		integer, intent(in)	la_max,
		real (dp), dimension(3), intent(in)	rbp,
		integer, intent(in)	lb_max,
		real(dp), intent(in)	zet,
		integer, intent(in)	ldrr,
		real (dp), dimension(0:ldrr - 1, 0:ldrr - 1, 3)	rr )

Calculation of the basic Obara-Saika recurrence relation for real or complex product-center displacements. Each Cartesian table is normalized to a unit zeroth-degree integral.

Parameters

rap	product-center displacement relative to center A
la_max	...
rbp	product-center displacement relative to center B
lb_max	...
zet	real sum of the Gaussian exponents
ldrr	...
rr	...

Date

02.03.2009

Author

VW

Version

1.0

Definition at line 44 of file ai_os_rr.F.

os_rr_ovlp_complex()

subroutine ai_os_rr::os_rr_ovlp::os_rr_ovlp_complex	(	complex (dp), dimension(3), intent(in)	rap,
		integer, intent(in)	la_max,
		complex (dp), dimension(3), intent(in)	rbp,
		integer, intent(in)	lb_max,
		real(dp), intent(in)	zet,
		integer, intent(in)	ldrr,
		complex (dp), dimension(0:ldrr - 1, 0:ldrr - 1, 3)	rr )

Calculation of the basic Obara-Saika recurrence relation for real or complex product-center displacements. Each Cartesian table is normalized to a unit zeroth-degree integral.

Parameters

rap	product-center displacement relative to center A
la_max	...
rbp	product-center displacement relative to center B
lb_max	...
zet	real sum of the Gaussian exponents
ldrr	...
rr	...

Date

02.03.2009

Author

VW

Version

1.0

Definition at line 103 of file ai_os_rr.F.

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

• aobasis/ai_os_rr.F