ai_overlap3 Module Reference

Functions/Subroutines
subroutine, public	overlap3 (la_max_set, npgfa, zeta, rpgfa, la_min_set, lb_max_set, npgfb, zetb, rpgfb, lb_min_set, lc_max_set, npgfc, zetc, rpgfc, lc_min_set, rab, dab, rac, dac, rbc, dbc, sabc, sdabc, sabdc, int_abc_ext)
	Calculation of three-center overlap integrals [a|b|c] over primitive Cartesian Gaussian functions.

Function/Subroutine Documentation

overlap3()

subroutine, public ai_overlap3::overlap3	(	integer, intent(in)	la_max_set,
		integer, intent(in)	npgfa,
		real(kind=dp), dimension(:), intent(in)	zeta,
		real(kind=dp), dimension(:), intent(in)	rpgfa,
		integer, intent(in)	la_min_set,
		integer, intent(in)	lb_max_set,
		integer, intent(in)	npgfb,
		real(kind=dp), dimension(:), intent(in)	zetb,
		real(kind=dp), dimension(:), intent(in)	rpgfb,
		integer, intent(in)	lb_min_set,
		integer, intent(in)	lc_max_set,
		integer, intent(in)	npgfc,
		real(kind=dp), dimension(:), intent(in)	zetc,
		real(kind=dp), dimension(:), intent(in)	rpgfc,
		integer, intent(in)	lc_min_set,
		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)	sabc,
		real(kind=dp), dimension(:, :, :, :), intent(inout), optional	sdabc,
		real(kind=dp), dimension(:, :, :, :), intent(inout), optional	sabdc,
		real(dp), intent(out), optional	int_abc_ext )

Calculation of three-center overlap integrals [a|b|c] over primitive Cartesian Gaussian functions.

Parameters

la_max_set	...
npgfa	...
zeta	...
rpgfa	...
la_min_set	...
lb_max_set	...
npgfb	...
zetb	...
rpgfb	...
lb_min_set	...
lc_max_set	...
npgfc	...
zetc	...
rpgfc	...
lc_min_set	...
rab	...
dab	...
rac	...
dac	...
rbc	...
dbc	...
sabc	integrals [a|b|c]
sdabc	derivative [da/dAi|b|c]
sabdc	derivative [a|b|dc/dCi]
int_abc_ext	the extremal value of sabc, i.e., MAXVAL(ABS(sabc))

History

05.2014 created (Dorothea Golze)

Author

Dorothea Golze

Note

overlap3 essentially uses the setup of overlap3_old

Definition at line 102 of file ai_overlap3.F.

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