20 #include "../base/base_uses.f90"
24 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'ai_overlap3_debug'
26 INTEGER,
PARAMETER ::
lmax = 5
29 REAL(
dp),
DIMENSION(3) ::
a,
b,
c
30 REAL(
dp),
DIMENSION(3) ::
p,
g
49 REAL(
dp) :: ya, yb, yc
50 REAL(
dp),
DIMENSION(3) :: ra, rb, rc
67 ss = (
pi/
xsi)**(3._dp/2._dp)*exp(-
zeta*sum((
a -
b)**2))
84 INTEGER,
DIMENSION(3) :: an, cn, bn
87 INTEGER,
DIMENSION(3),
PARAMETER :: i1 = (/1, 0, 0/), i2 = (/0, 1, 0/), &
91 IF (any(an < 0))
RETURN
92 IF (any(bn < 0))
RETURN
93 IF (any(cn < 0))
RETURN
95 IF (sum(an + cn + bn) == 0)
THEN
102 ELSEIF (bn(2) > 0)
THEN
104 ELSEIF (bn(3) > 0)
THEN
109 ELSEIF (cn(2) > 0)
THEN
111 ELSEIF (cn(3) > 0)
THEN
117 ELSEIF (an(2) > 0)
THEN
120 ELSEIF (an(3) > 0)
THEN
Three-center integrals over Cartesian Gaussian-type functions.
subroutine, public init_os_overlap3(ya, yb, yc, rA, rB, rC)
Calculation of three-center integrals over Cartesian Gaussian-type functions.
recursive real(dp) function, public os_overlap3(an, cn, bn)
...
Defines the basic variable types.
integer, parameter, public dp
Definition of mathematical constants and functions.
real(kind=dp), parameter, public pi
Exchange and Correlation functional calculations.