ai_coulomb Module Reference

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

Functions/Subroutines
subroutine, public	coulomb2 (la_max, npgfa, zeta, rpgfa, la_min, lc_max, npgfc, zetc, rpgfc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)
	Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions.
subroutine, public	coulomb2_new (la_max, npgfa, zeta, la_min, lc_max, npgfc, zetc, lc_min, rac, rac2, vac, v, f, maxder, vac_plus)
	Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. Same as coulomb2 treats derivative different (now vac_plus is symmetric)
subroutine, public	coulomb3 (la_max, npgfa, zeta, rpgfa, la_min, lb_max, npgfb, zetb, rpgfb, lb_min, lc_max, zetc, rpgfc, lc_min, gccc, rab, rab2, rac, rac2, rbc2, vabc, int_abc, v, f, maxder, vabc_plus)
	Calculation of the primitive three-center Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

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.
• cx,cy,cz : Angular momentum index numbers of orbital c.
• 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.
• gccc : Prefactor of the primitive Gaussian function 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.
• zetw : Reciprocal of the sum of the exponents of orbital a, b and c.

Author

Matthias Krack (22.08.2000)

Function/Subroutine Documentation

coulomb2()

subroutine, public ai_coulomb::coulomb2	(	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)	lc_max,
		integer, intent(in)	npgfc,
		real(kind=dp), dimension(:), intent(in)	zetc,
		real(kind=dp), dimension(:), intent(in)	rpgfc,
		integer, intent(in)	lc_min,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	rac2,
		real(kind=dp), dimension(:, :), intent(inout)	vac,
		real(kind=dp), dimension(:, :, :)	v,
		real(kind=dp), dimension(0:)	f,
		integer, intent(in), optional	maxder,
		real(kind=dp), dimension(:, :), optional	vac_plus
	)

Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions.

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lc_max	...
npgfc	...
zetc	...
rpgfc	...
lc_min	...
rac	...
rac2	...
vac	...
v	...
f	...
maxder	...
vac_plus	...

Date

05.12.2000

Author

Matthias Krack

Version

1.0

Definition at line 84 of file ai_coulomb.F.

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coulomb2_new()

subroutine, public ai_coulomb::coulomb2_new	(	integer, intent(in)	la_max,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	la_min,
		integer, intent(in)	lc_max,
		integer, intent(in)	npgfc,
		real(kind=dp), dimension(:), intent(in)	zetc,
		integer, intent(in)	lc_min,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	rac2,
		real(kind=dp), dimension(:, :), intent(inout)	vac,
		real(kind=dp), dimension(:, :, :)	v,
		real(kind=dp), dimension(0:)	f,
		integer, intent(in), optional	maxder,
		real(kind=dp), dimension(:, :), optional	vac_plus
	)

Calculation of the primitive two-center Coulomb integrals over Cartesian Gaussian-type functions. Same as coulomb2 treats derivative different (now vac_plus is symmetric)

Parameters

la_max	...
npgfa	...
zeta	...
la_min	...
lc_max	...
npgfc	...
zetc	...
lc_min	...
rac	...
rac2	...
vac	...
v	...
f	...
maxder	...
vac_plus	...

Date

6.02.2008

Author

CJM

Version

1.0

Definition at line 439 of file ai_coulomb.F.

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coulomb3()

subroutine, public ai_coulomb::coulomb3	(	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,
		integer, intent(in)	lb_min,
		integer, intent(in)	lc_max,
		real(kind=dp), intent(in)	zetc,
		real(kind=dp), intent(in)	rpgfc,
		integer, intent(in)	lc_min,
		real(kind=dp), dimension(:), intent(in)	gccc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	rab2,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	rac2,
		real(kind=dp), intent(in)	rbc2,
		real(kind=dp), dimension(:, :), intent(inout)	vabc,
		real(kind=dp), dimension(:, :, :), intent(out)	int_abc,
		real(kind=dp), dimension(:, :, :, :)	v,
		real(kind=dp), dimension(0:)	f,
		integer, intent(in), optional	maxder,
		real(kind=dp), dimension(:, :), optional	vabc_plus
	)

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

Parameters

la_max	...
npgfa	...
zeta	...
rpgfa	...
la_min	...
lb_max	...
npgfb	...
zetb	...
rpgfb	...
lb_min	...
lc_max	...
zetc	...
rpgfc	...
lc_min	...
gccc	...
rab	...
rab2	...
rac	...
rac2	...
rbc2	...
vabc	...
int_abc	...
v	...
f	...
maxder	...
vabc_plus	...

Date

06.11.2000

Author

Matthias Krack

Version

1.0

Definition at line 795 of file ai_coulomb.F.

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