ai_spin_orbit Module Reference

Calculation of spin orbit integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	pso (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, rab, vab, ldrr1, ldrr2, rr)
	Calculation of the primitive paramagnetic spin orbit integrals over Cartesian Gaussian-type functions.

Detailed Description

Calculation of spin orbit integrals over Cartesian Gaussian-type functions.

Literature

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

History

none

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.
• dac : Distance between the atomic centers a and c.
• dbc : Distance between the atomic centers b and c.
• l{a,b,c} : Angular momentum quantum number of shell a, b or c.
• l{a,b,c}_max: Maximum angular momentum quantum number of shell a, b or c.
• l{a,b,c}_min: Minimum angular momentum quantum number of shell a, b or c.
• ncoset : Number of orbitals in a Cartesian orbital set.
• npgf{a,b} : Degree of contraction of shell a or b.
• rab : Distance vector between the atomic centers a and b.
• rab2 : Square of the distance between the atomic centers a and b.
• rac : Distance vector between the atomic centers a and c.
• rac2 : Square of the distance between the atomic centers a and c.
• rbc : Distance vector between the atomic centers b and c.
• rbc2 : Square of the distance between the atomic centers b and c.
• rpgf{a,b,c} : Radius of the primitive Gaussian-type function a, b or c.
• zet{a,b,c} : Exponents of the Gaussian-type functions a, b or c.
• zetp : Reciprocal of the sum of the exponents of orbital a and b.

Author

VW

Function/Subroutine Documentation

pso()

subroutine, public ai_spin_orbit::pso	(	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)	rac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :, :), intent(inout)	vab,
		integer, intent(in)	ldrr1,
		integer, intent(in)	ldrr2,
		real(dp), dimension(0:ldrr1-1, ldrr2, *), intent(inout)	rr
	)

Calculation of the primitive paramagnetic spin orbit integrals over Cartesian Gaussian-type functions.

Parameters

la_max	...
la_min	...
npgfa	...
rpgfa	...
zeta	...
lb_max	...
lb_min	...
npgfb	...
rpgfb	...
zetb	...
rac	...
rbc	...
rab	...
vab	...
ldrr1	...
ldrr2	...
rr	...

Date

02.03.2009

Author

VW

Version

1.0

Definition at line 79 of file ai_spin_orbit.F.

Here is the call graph for this function:

Here is the caller graph for this function: