ai_angmom Module Reference

Calculation of the angular momentum integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	angmom (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, rac, rbc, angab)
	Real angular-momentum kernel (r-C) cross grad, equal to i times L.

Detailed Description

Calculation of the angular momentum integrals over Cartesian Gaussian-type functions.

Literature

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

History

none

Author

JGH (20.02.2005)

Function/Subroutine Documentation

angmom()

subroutine, public ai_angmom::angmom	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min,
		integer, intent(in)	lb_max,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(:, :, :), intent(out)	angab )

Real angular-momentum kernel (r-C) cross grad, equal to i times L.

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	lowest occupied shell; the output retains the full cumulative Cartesian layout
lb_max	...
npgfb	...
zetb	...
rpgfb	...
rac	...
rbc	...
angab	...

Definition at line 52 of file ai_angmom.F.

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