ai_overlap3_debug Module Reference

Three-center integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	init_os_overlap3 (ya, yb, yc, rA, rB, rC)
	Calculation of three-center integrals over Cartesian Gaussian-type functions. More...
recursive real(dp) function, public	os_overlap3 (an, cn, bn)
	... More...

Variables
integer, parameter	lmax = 5
real(dp)	xa
real(dp)	xb
real(dp)	xc
real(dp), dimension(3)	a
real(dp), dimension(3)	b
real(dp), dimension(3)	c
real(dp), dimension(3)	p
real(dp), dimension(3)	g
real(dp)	xsi
real(dp)	zeta
real(dp)	sss

Detailed Description

Three-center integrals over Cartesian Gaussian-type functions.

Literature

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

History

none

Author

Dorothea Golze

Function/Subroutine Documentation

init_os_overlap3()

subroutine, public ai_overlap3_debug::init_os_overlap3	(	real(dp)	ya,
		real(dp)	yb,
		real(dp)	yc,
		real(dp), dimension(3)	rA,
		real(dp), dimension(3)	rB,
		real(dp), dimension(3)	rC
	)

Calculation of three-center integrals over Cartesian Gaussian-type functions.

Parameters

ya	...
yb	...
yc	...
rA	...
rB	...
rC	...

Definition at line 48 of file ai_overlap3_debug.F.

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os_overlap3()

recursive real(dp) function, public ai_overlap3_debug::os_overlap3	(	integer, dimension(3)	an,
		integer, dimension(3)	cn,
		integer, dimension(3)	bn
	)

...

Parameters

an	...
cn	...
bn	...

Returns

...

Definition at line 83 of file ai_overlap3_debug.F.

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Variable Documentation

lmax

integer, parameter ai_overlap3_debug::lmax = 5

Definition at line 26 of file ai_overlap3_debug.F.

xa

real(dp) ai_overlap3_debug::xa

Definition at line 28 of file ai_overlap3_debug.F.

xb

real(dp) ai_overlap3_debug::xb

Definition at line 28 of file ai_overlap3_debug.F.

xc

real(dp) ai_overlap3_debug::xc

Definition at line 28 of file ai_overlap3_debug.F.

a

real(dp), dimension(3) ai_overlap3_debug::a

Definition at line 29 of file ai_overlap3_debug.F.

b

real(dp), dimension(3) ai_overlap3_debug::b

Definition at line 29 of file ai_overlap3_debug.F.

c

real(dp), dimension(3) ai_overlap3_debug::c

Definition at line 29 of file ai_overlap3_debug.F.

p

real(dp), dimension(3) ai_overlap3_debug::p

Definition at line 30 of file ai_overlap3_debug.F.

g

real(dp), dimension(3) ai_overlap3_debug::g

Definition at line 30 of file ai_overlap3_debug.F.

xsi

real(dp) ai_overlap3_debug::xsi

Definition at line 31 of file ai_overlap3_debug.F.

zeta

real(dp) ai_overlap3_debug::zeta

Definition at line 31 of file ai_overlap3_debug.F.

sss

real(dp) ai_overlap3_debug::sss

Definition at line 31 of file ai_overlap3_debug.F.