ai_overlap_aabb Module Reference

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

Functions/Subroutines
subroutine, public	overlap_aabb (la_max_set1, la_min_set1, npgfa1, rpgfa1, zeta1, la_max_set2, la_min_set2, npgfa2, rpgfa2, zeta2, lb_max_set1, lb_min_set1, npgfb1, rpgfb1, zetb1, lb_max_set2, lb_min_set2, npgfb2, rpgfb2, zetb2, asets_equal, bsets_equal, rab, dab, saabb, s, lds)
	Purpose: Calculation of the two-center overlap integrals [aa|bb] over Cartesian Gaussian-type functions.

Detailed Description

Calculation of the overlap integrals over Cartesian Gaussian-type functions.

Literature

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

Parameters

• ax,ay,az : Angular momentum index numbers of orbital a.
• bx,by,bz : Angular momentum index numbers of orbital b.
• coset : Cartesian orbital set pointer.
• dab : Distance between the atomic centers a and b.
• l{a,b} : Angular momentum quantum number of shell a or b.
• l{a,b}_max: Maximum angular momentum quantum number of shell a or b.
• l{a,b}_min: Minimum angular momentum quantum number of shell a or b.
• rab : Distance vector between the atomic centers a and b.
• rpgf{a,b} : Radius of the primitive Gaussian-type function a or b.
• sab : Shell set of overlap integrals.
• zet{a,b} : Exponents of the Gaussian-type functions a or b.
• zetp : Reciprocal of the sum of the exponents of orbital a and b.

Function/Subroutine Documentation

overlap_aabb()

subroutine, public ai_overlap_aabb::overlap_aabb	(	integer, intent(in)	la_max_set1,
		integer, intent(in)	la_min_set1,
		integer, intent(in)	npgfa1,
		real(kind=dp), dimension(:), intent(in)	rpgfa1,
		real(kind=dp), dimension(:), intent(in)	zeta1,
		integer, intent(in)	la_max_set2,
		integer, intent(in)	la_min_set2,
		integer, intent(in)	npgfa2,
		real(kind=dp), dimension(:), intent(in)	rpgfa2,
		real(kind=dp), dimension(:), intent(in)	zeta2,
		integer, intent(in)	lb_max_set1,
		integer, intent(in)	lb_min_set1,
		integer, intent(in)	npgfb1,
		real(kind=dp), dimension(:), intent(in)	rpgfb1,
		real(kind=dp), dimension(:), intent(in)	zetb1,
		integer, intent(in)	lb_max_set2,
		integer, intent(in)	lb_min_set2,
		integer, intent(in)	npgfb2,
		real(kind=dp), dimension(:), intent(in)	rpgfb2,
		real(kind=dp), dimension(:), intent(in)	zetb2,
		logical, intent(in)	asets_equal,
		logical, intent(in)	bsets_equal,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(:, :, :, :), intent(inout)	saabb,
		real(kind=dp), dimension(lds, lds), intent(inout)	s,
		integer, intent(in)	lds
	)

Purpose: Calculation of the two-center overlap integrals [aa|bb] over Cartesian Gaussian-type functions.

Parameters

la_max_set1	...
la_min_set1	...
npgfa1	...
rpgfa1	...
zeta1	...
la_max_set2	...
la_min_set2	...
npgfa2	...
rpgfa2	...
zeta2	...
lb_max_set1	...
lb_min_set1	...
npgfb1	...
rpgfb1	...
zetb1	...
lb_max_set2	...
lb_min_set2	...
npgfb2	...
rpgfb2	...
zetb2	...
asets_equal	...
bsets_equal	...
rab	...
dab	...
saabb	...
s	...
lds	...

Date

06.2014

Author

Dorothea Golze

Definition at line 80 of file ai_overlap_aabb.F.