ai_overlap_debug Module Reference

Two-center overlap integrals over Cartesian Gaussian-type functions. More...

Functions/Subroutines
subroutine, public	init_os_overlap2 (ya, yb, ra, rb)
	Calculation of overlap integrals over Cartesian Gaussian-type functions.
recursive real(dp) function, public	os_overlap2 (an, bn)
	...

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

Detailed Description

Two-center overlap 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_overlap2()

subroutine, public ai_overlap_debug::init_os_overlap2	(	real(dp)	ya,
		real(dp)	yb,
		real(dp), dimension(3)	ra,
		real(dp), dimension(3)	rb )

Calculation of overlap integrals over Cartesian Gaussian-type functions.

Parameters

ya	...
yb	...
rA	...
rB	...

Definition at line 46 of file ai_overlap_debug.F.

Here is the caller graph for this function:

os_overlap2()

recursive real(dp) function, public ai_overlap_debug::os_overlap2	(	integer, dimension(3)	an,
		integer, dimension(3)	bn )

...

Parameters

an	...
bn	...

Returns

...

Definition at line 72 of file ai_overlap_debug.F.

Here is the call graph for this function:

Here is the caller graph for this function:

Variable Documentation

lmax

integer, parameter ai_overlap_debug::lmax = 5

Definition at line 26 of file ai_overlap_debug.F.

xa

real(dp) ai_overlap_debug::xa

Definition at line 28 of file ai_overlap_debug.F.

xb

real(dp) ai_overlap_debug::xb

Definition at line 28 of file ai_overlap_debug.F.

a

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

Definition at line 29 of file ai_overlap_debug.F.

b

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

Definition at line 29 of file ai_overlap_debug.F.

p

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

Definition at line 30 of file ai_overlap_debug.F.

xsi

real(dp) ai_overlap_debug::xsi

Definition at line 31 of file ai_overlap_debug.F.

zeta

real(dp) ai_overlap_debug::zeta

Definition at line 31 of file ai_overlap_debug.F.

ss

real(dp) ai_overlap_debug::ss

Definition at line 31 of file ai_overlap_debug.F.