ai_eri_debug Module Reference

Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs). More...

Variables
integer, parameter	lmax = 5
real(dp)	xa
real(dp)	xb
real(dp)	xc
real(dp)	xd
real(dp), dimension(3)	a
real(dp), dimension(3)	b
real(dp), dimension(3)	c
real(dp), dimension(3)	d
real(dp), dimension(3)	p
real(dp), dimension(3)	q
real(dp), dimension(3)	w
real(dp)	xsi
real(dp)	eta
real(dp)	rho
real(dp)	t
real(dp), dimension(0:4 *lmax)	fm
real(dp), dimension(0:4 *lmax)	i0m

Detailed Description

Calculation of Coulomb integrals over Cartesian Gaussian-type functions (electron repulsion integrals, ERIs).

Literature

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

History

none

Author

J. Hutter (07.2009)

Variable Documentation

lmax

integer, parameter ai_eri_debug::lmax = 5

Definition at line 28 of file ai_eri_debug.F.

xa

real(dp) ai_eri_debug::xa

Definition at line 30 of file ai_eri_debug.F.

xb

real(dp) ai_eri_debug::xb

Definition at line 30 of file ai_eri_debug.F.

xc

real(dp) ai_eri_debug::xc

Definition at line 30 of file ai_eri_debug.F.

xd

real(dp) ai_eri_debug::xd

Definition at line 30 of file ai_eri_debug.F.

a

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

Definition at line 31 of file ai_eri_debug.F.

b

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

Definition at line 31 of file ai_eri_debug.F.

c

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

Definition at line 31 of file ai_eri_debug.F.

d

real(dp), dimension(3) ai_eri_debug::d

Definition at line 31 of file ai_eri_debug.F.

p

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

Definition at line 32 of file ai_eri_debug.F.

q

real(dp), dimension(3) ai_eri_debug::q

Definition at line 32 of file ai_eri_debug.F.

w

real(dp), dimension(3) ai_eri_debug::w

Definition at line 32 of file ai_eri_debug.F.

xsi

real(dp) ai_eri_debug::xsi

Definition at line 33 of file ai_eri_debug.F.

eta

real(dp) ai_eri_debug::eta

Definition at line 33 of file ai_eri_debug.F.

rho

real(dp) ai_eri_debug::rho

Definition at line 33 of file ai_eri_debug.F.

t

real(dp) ai_eri_debug::t

Definition at line 33 of file ai_eri_debug.F.

fm

real(dp), dimension(0:4*lmax) ai_eri_debug::fm

Definition at line 35 of file ai_eri_debug.F.

i0m

real(dp), dimension(0:4*lmax) ai_eri_debug::i0m

Definition at line 35 of file ai_eri_debug.F.