20 #include "../base/base_uses.f90"
24 CHARACTER(len=*),
PARAMETER,
PRIVATE :: moduleN =
'ai_overlap_debug'
26 INTEGER,
PARAMETER ::
lmax = 5
29 REAL(
dp),
DIMENSION(3) ::
a,
b
30 REAL(
dp),
DIMENSION(3) ::
p
48 REAL(
dp),
DIMENSION(3) :: ra, rb
73 INTEGER,
DIMENSION(3) :: an, bn
76 INTEGER,
DIMENSION(3),
PARAMETER :: i1 = (/1, 0, 0/), i2 = (/0, 1, 0/), &
80 IF (any(an < 0))
RETURN
81 IF (any(bn < 0))
RETURN
83 IF (sum(an + bn) == 0)
THEN
90 ELSEIF (bn(2) > 0)
THEN
92 ELSEIF (bn(3) > 0)
THEN
98 ELSEIF (an(2) > 0)
THEN
101 ELSEIF (an(3) > 0)
THEN
Two-center overlap integrals over Cartesian Gaussian-type functions.
recursive real(dp) function, public os_overlap2(an, bn)
...
subroutine, public init_os_overlap2(ya, yb, rA, rB)
Calculation of overlap integrals over Cartesian Gaussian-type functions.
Defines the basic variable types.
integer, parameter, public dp
Definition of mathematical constants and functions.
real(kind=dp), parameter, public pi