ai_fermi_contact Module Reference

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

Functions/Subroutines
subroutine, public	fermi_contact (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rac, rbc, dab, fcab, ldfc)
	Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] over Cartesian Gaussian-type functions.

Detailed Description

Calculation of the Fermi contact integrals over Cartesian Gaussian-type functions.

Literature

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

History

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.

Author

Matthias Krack (08.10.1999)

Function/Subroutine Documentation

fermi_contact()

subroutine, public ai_fermi_contact::fermi_contact	(	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)	dab,
		real(kind=dp), dimension(ldfc, *), intent(inout)	fcab,
		integer, intent(in)	ldfc
	)

Purpose: Calculation of the two-center Fermi contact integrals 4/3*pi*[a|delta(r-c)|b] over Cartesian Gaussian-type functions.

Parameters

la_max	...
la_min	...
npgfa	...
rpgfa	...
zeta	...
lb_max	...
lb_min	...
npgfb	...
rpgfb	...
zetb	...
rac	...
rbc	...
dab	...
fcab	...
ldfc	...

Date

27.02.2009

Author

VW

Version

1.0

Definition at line 70 of file ai_fermi_contact.F.

Here is the caller graph for this function: