ai_overlap Module Reference

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

Functions/Subroutines
subroutine, public	overlap (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, rab, dab, sab, da_max_set, return_derivatives, s, lds, sdab, pab, force_a)
	Purpose: Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions.
subroutine, public	overlap_ab (la_max, la_min, npgfa, rpgfa, zeta, lb_max, lb_min, npgfb, rpgfb, zetb, rab, sab, dab, ddab)
	Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions. First and second derivatives.
subroutine, public	overlap_aab (la1_max, la1_min, npgfa1, rpgfa1, zeta1, la2_max, la2_min, npgfa2, rpgfa2, zeta2, lb_max, lb_min, npgfb, rpgfb, zetb, rab, saab, daab, saba, daba)
	Calculation of the two-center overlap integrals [aa|b] over Cartesian Gaussian-type functions.
subroutine, public	overlap_abb (la_max, la_min, npgfa, rpgfa, zeta, lb1_max, lb1_min, npgfb1, rpgfb1, zetb1, lb2_max, lb2_min, npgfb2, rpgfb2, zetb2, rab, sabb, dabb)
	Calculation of the two-center overlap integrals [a|bb] over Cartesian Gaussian-type functions.
subroutine, public	overlap_ab_s (la, zeta, lb, zetb, rab, sab)
	Calculation of the two-center overlap integrals [a|b] over Spherical Gaussian-type functions.
subroutine, public	overlap_ab_sp (la, zeta, lb, zetb, alat, sab)
	Calculation of the overlap integrals [a|b] over cubic periodic Spherical 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)

History

• Derivatives added (02.05.2002,MK)
• New OS routine with simpler logic (11.07.2014, JGH)

Author

Matthias Krack (08.10.1999)

Function/Subroutine Documentation

overlap()

subroutine, public ai_overlap::overlap	(	integer, intent(in)	la_max_set,
		integer, intent(in)	la_min_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	lb_min_set,
		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)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(:, :), intent(inout)	sab,
		integer, intent(in)	da_max_set,
		logical, intent(in)	return_derivatives,
		real(kind=dp), dimension(lds, lds, *), intent(inout)	s,
		integer, intent(in)	lds,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	sdab,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		real(kind=dp), dimension(3), intent(out), optional	force_a
	)

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

Parameters

la_max_set	Max L on center A
la_min_set	Min L on center A
npgfa	Number of primitives on center A
rpgfa	Range of functions on A, used for screening
zeta	Exponents on center A
lb_max_set	Max L on center B
lb_min_set	Min L on center B
npgfb	Number of primitives on center B
rpgfb	Range of functions on B, used for screening
zetb	Exponents on center B
rab	Distance vector A-B
dab	Distance A-B
sab	Final Integrals, basic and derivatives
da_max_set	Some additional derivative information
return_derivatives	Return integral derivatives
s	Work space
lds	Leading dimension of s
sdab	Return additional derivative integrals
pab	Density matrix block, used to calculate forces
force_a	Force vector [da/dR|b]

Date

19.09.2000

Author

MK

Version

1.0

Definition at line 70 of file ai_overlap.F.

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overlap_ab()

subroutine, public ai_overlap::overlap_ab	(	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)	rab,
		real(kind=dp), dimension(:, :), intent(inout), optional	sab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	dab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	ddab
	)

Calculation of the two-center overlap integrals [a|b] over Cartesian Gaussian-type functions. First and second derivatives.

Parameters

la_max	Max L on center A
la_min	Min L on center A
npgfa	Number of primitives on center A
rpgfa	Range of functions on A, used for screening
zeta	Exponents on center A
lb_max	Max L on center B
lb_min	Min L on center B
npgfb	Number of primitives on center B
rpgfb	Range of functions on B, used for screening
zetb	Exponents on center B
rab	Distance vector A-B
sab	Final overlap integrals
dab	First derivative overlap integrals
ddab	Second derivative overlap integrals

Date

01.07.2014

Author

JGH

Definition at line 678 of file ai_overlap.F.

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overlap_aab()

subroutine, public ai_overlap::overlap_aab	(	integer, intent(in)	la1_max,
		integer, intent(in)	la1_min,
		integer, intent(in)	npgfa1,
		real(kind=dp), dimension(:), intent(in)	rpgfa1,
		real(kind=dp), dimension(:), intent(in)	zeta1,
		integer, intent(in)	la2_max,
		integer, intent(in)	la2_min,
		integer, intent(in)	npgfa2,
		real(kind=dp), dimension(:), intent(in)	rpgfa2,
		real(kind=dp), dimension(:), intent(in)	zeta2,
		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)	rab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	saab,
		real(kind=dp), dimension(:, :, :, :), intent(inout), optional	daab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	saba,
		real(kind=dp), dimension(:, :, :, :), intent(inout), optional	daba
	)

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

Parameters

la1_max	Max L on center A (basis 1)
la1_min	Min L on center A (basis 1)
npgfa1	Number of primitives on center A (basis 1)
rpgfa1	Range of functions on A, used for screening (basis 1)
zeta1	Exponents on center A (basis 1)
la2_max	Max L on center A (basis 2)
la2_min	Min L on center A (basis 2)
npgfa2	Number of primitives on center A (basis 2)
rpgfa2	Range of functions on A, used for screening (basis 2)
zeta2	Exponents on center A (basis 2)
lb_max	Max L on center B
lb_min	Min L on center B
npgfb	Number of primitives on center B
rpgfb	Range of functions on B, used for screening
zetb	Exponents on center B
rab	Distance vector A-B
saab	Final overlap integrals
daab	First derivative overlap integrals
saba	Final overlap integrals; different order
daba	First derivative overlap integrals; different order

Date

01.07.2014

Author

JGH

Definition at line 964 of file ai_overlap.F.

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overlap_abb()

subroutine, public ai_overlap::overlap_abb	(	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)	lb1_max,
		integer, intent(in)	lb1_min,
		integer, intent(in)	npgfb1,
		real(kind=dp), dimension(:), intent(in)	rpgfb1,
		real(kind=dp), dimension(:), intent(in)	zetb1,
		integer, intent(in)	lb2_max,
		integer, intent(in)	lb2_min,
		integer, intent(in)	npgfb2,
		real(kind=dp), dimension(:), intent(in)	rpgfb2,
		real(kind=dp), dimension(:), intent(in)	zetb2,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	sabb,
		real(kind=dp), dimension(:, :, :, :), intent(inout), optional	dabb
	)

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

Parameters

la_max	Max L on center A
la_min	Min L on center A
npgfa	Number of primitives on center A
rpgfa	Range of functions on A, used for screening
zeta	Exponents on center A
lb1_max	Max L on center B (basis 1)
lb1_min	Min L on center B (basis 1)
npgfb1	Number of primitives on center B (basis 1)
rpgfb1	Range of functions on B, used for screening (basis 1)
zetb1	Exponents on center B (basis 1)
lb2_max	Max L on center B (basis 2)
lb2_min	Min L on center B (basis 2)
npgfb2	Number of primitives on center B (basis 2)
rpgfb2	Range of functions on B, used for screening (basis 2)
zetb2	Exponents on center B (basis 2)
rab	Distance vector A-B
sabb	Final overlap integrals
dabb	First derivative overlap integrals

Date

01.07.2014

Author

JGH

Definition at line 1181 of file ai_overlap.F.

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overlap_ab_s()

subroutine, public ai_overlap::overlap_ab_s	(	integer, intent(in)	la,
		real(kind=dp), intent(in)	zeta,
		integer, intent(in)	lb,
		real(kind=dp), intent(in)	zetb,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), dimension(:, :), intent(inout)	sab
	)

Calculation of the two-center overlap integrals [a|b] over Spherical Gaussian-type functions.

Parameters

la	Max L on center A
zeta	Exponents on center A
lb	Max L on center B
zetb	Exponents on center B
rab	Distance vector A-B
sab	Final overlap integrals

Date

01.03.2016

Author

JGH

Definition at line 1965 of file ai_overlap.F.

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overlap_ab_sp()

subroutine, public ai_overlap::overlap_ab_sp	(	integer, intent(in)	la,
		real(kind=dp), intent(in)	zeta,
		integer, intent(in)	lb,
		real(kind=dp), intent(in)	zetb,
		real(kind=dp), intent(in)	alat,
		real(kind=dp), dimension(:, :), intent(inout)	sab
	)

Calculation of the overlap integrals [a|b] over cubic periodic Spherical Gaussian-type functions.

Parameters

la	Max L on center A
zeta	Exponents on center A
lb	Max L on center B
zetb	Exponents on center B
alat	Lattice constant
sab	Final overlap integrals

Date

01.03.2016

Author

JGH

Definition at line 2013 of file ai_overlap.F.

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