ai_elec_field Module Reference

Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs). More...

Functions/Subroutines
subroutine, public	efg (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 electric field integrals over Cartesian Gaussian-type functions. More...

Detailed Description

Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

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

efg()

subroutine, public ai_elec_field::efg	(	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(kind=dp), dimension(0:ldrr1-1, ldrr2, *), intent(inout)	rr
	)

Calculation of the primitive electric field 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 80 of file ai_elec_field.F.

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