ai_oneelectron Module Reference

Calculation of general three-center integrals over Cartesian Gaussian-type functions and a spherical operator centered at position C. More...

Functions/Subroutines
subroutine, public	os_3center (la_max_set, la_min_set, npgfa, rpgfa, zeta, lb_max_set, lb_min_set, npgfb, rpgfb, zetb, auxint, rpgfc, rab, dab, rac, dac, rbc, dbc, vab, s, pab, force_a, force_b, fs, vab2, vab2_work, deltar, iatom, jatom, katom)
	Calculation of three-center integrals <a|c|b> over Cartesian Gaussian functions and a spherical potential.
subroutine, public	os_2center (la_max_set, la_min_set, npgfa, rpgfa, zeta, auxint, rpgfc, rac, dac, va, dva)
	Calculation of two-center integrals <a|c> over Cartesian Gaussian functions and a spherical potential.

Detailed Description

Calculation of general three-center integrals over Cartesian Gaussian-type functions and a spherical operator centered at position C.

<a|V(local)|b> = <a|F(|r-C|)|b>

Literature

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

History

• Based in part on code by MK

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} : Angular momentum quantum number of shell a or b.
• l{a,b}_max : Maximum angular momentum quantum number of shell a or b.
• ncoset : Number of Cartesian orbitals up to l.
• rab : Distance vector between the atomic centers a and b.
• rac : Distance vector between the atomic centers a and c.
• rbc : Distance vector between the atomic centers b and c.
• rpgf{a,b,c}: Radius of the primitive Gaussian-type function a or b.
• zet{a,b} : Exponents of the Gaussian-type functions a or b.

Author

jhu (05.2011)

Function/Subroutine Documentation

os_3center()

subroutine, public ai_oneelectron::os_3center	(	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(0:, :), intent(in)	auxint,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rab,
		real(kind=dp), intent(in)	dab,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), dimension(3), intent(in)	rbc,
		real(kind=dp), intent(in)	dbc,
		real(kind=dp), dimension(:, :), intent(inout)	vab,
		real(kind=dp), dimension(:, :, :), intent(inout)	s,
		real(kind=dp), dimension(:, :), intent(in), optional	pab,
		real(kind=dp), dimension(3), intent(out), optional	force_a,
		real(kind=dp), dimension(3), intent(out), optional	force_b,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	fs,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	vab2,
		real(kind=dp), dimension(:, :, :), intent(inout), optional	vab2_work,
		real(kind=dp), dimension(:, :), intent(in), optional	deltar,
		integer, intent(in), optional	iatom,
		integer, intent(in), optional	jatom,
		integer, intent(in), optional	katom )

Calculation of three-center integrals <a|c|b> over Cartesian Gaussian functions and a spherical potential.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
lb_max_set	...
lb_min_set	...
npgfb	...
rpgfb	...
zetb	...
auxint	...
rpgfc	...
rab	...
dab	...
rac	...
dac	...
rbc	...
dbc	...
vab	...
s	...
pab	...
force_a	...
force_b	...
fs	...
vab2	The derivative of the 3-center integrals according to the weighting factors.
vab2_work	...
deltaR	DIMENSION(3, natoms), weighting factors of the derivatives for each atom and direction
iatom	...
jatom	...
katom	...

Date

May 2011

Author

Juerg Hutter

Version

1.0

Note

Extended by the derivatives for DFPT [Sandra Luber, Edward Ditler, 2021]

Definition at line 92 of file ai_oneelectron.F.

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os_2center()

subroutine, public ai_oneelectron::os_2center	(	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,
		real(kind=dp), dimension(0:, :), intent(in)	auxint,
		real(kind=dp), intent(in)	rpgfc,
		real(kind=dp), dimension(3), intent(in)	rac,
		real(kind=dp), intent(in)	dac,
		real(kind=dp), dimension(:), intent(inout)	va,
		real(kind=dp), dimension(:, :), intent(inout), optional	dva )

Calculation of two-center integrals <a|c> over Cartesian Gaussian functions and a spherical potential.

Parameters

la_max_set	...
la_min_set	...
npgfa	...
rpgfa	...
zeta	...
auxint	...
rpgfc	...
rac	...
dac	...
va	...
dva	...

Date

December 2017

Author

Juerg Hutter

Version

1.0

Definition at line 607 of file ai_oneelectron.F.

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