ai_kinetic Module Reference

Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	kinetic (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, kab, dab)
	Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions.

Detailed Description

Calculation of the kinetic energy integrals over Cartesian Gaussian-type functions.

[a|T|b] = [a|-nabla**2/2|b]

Literature

S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986)

History

• Derivatives added (10.05.2002,MK)
• Fully refactored (07.07.2014,JGH)

Author

Matthias Krack (31.07.2000)

Function/Subroutine Documentation

kinetic()

subroutine, public ai_kinetic::kinetic	(	integer, intent(in)	la_max,
		integer, intent(in)	la_min,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		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)	rpgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :), intent(inout), optional	kab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dab
	)

Calculation of the two-center kinetic energy integrals [a|T|b] over Cartesian Gaussian-type functions.

Parameters

la_max	Maximum L of basis on A
la_min	Minimum L of basis on A
npgfa	Number of primitive functions in set of basis on A
rpgfa	Range of functions on A (used for prescreening)
zeta	Exponents of basis on center A
lb_max	Maximum L of basis on A
lb_min	Minimum L of basis on A
npgfb	Number of primitive functions in set of basis on B
rpgfb	Range of functions on B (used for prescreening)
zetb	Exponents of basis on center B
rab	Distance vector between centers A and B
kab	Kinetic energy integrals, optional
dab	First derivatives of Kinetic energy integrals, optional

Date

07.07.2014

Author

JGH

Definition at line 59 of file ai_kinetic.F.

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