2019-02-07 22:49:12 +01:00
|
|
|
subroutine S2eInt(debug,iType,np2eInt,nSigp2eInt, &
|
|
|
|
|
ExpS,KG,DG,ExpG, &
|
|
|
|
|
ExpBra,CenterBra,AngMomBra, &
|
|
|
|
|
ExpKet,CenterKet,AngMomKet, &
|
|
|
|
|
p2eInt)
|
|
|
|
|
|
|
|
|
|
! Perform contraction over the operator for two-electron integrals
|
|
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
! Input variables
|
|
|
|
|
|
|
|
|
|
logical,intent(in) :: debug
|
|
|
|
|
integer,intent(in) :: iType
|
|
|
|
|
double precision,intent(in) :: ExpS
|
|
|
|
|
integer,intent(in) :: KG
|
|
|
|
|
double precision,intent(in) :: DG(KG),ExpG(KG)
|
|
|
|
|
double precision,intent(in) :: ExpBra(2),ExpKet(2)
|
|
|
|
|
double precision,intent(in) :: CenterBra(2,3),CenterKet(2,3)
|
|
|
|
|
integer,intent(in) :: AngMomBra(2,3),AngMomKet(2,3)
|
|
|
|
|
|
|
|
|
|
! Local variables
|
|
|
|
|
|
|
|
|
|
double precision :: ExpSG
|
|
|
|
|
double precision :: G2eInt,GF12Int
|
|
|
|
|
|
|
|
|
|
integer :: k
|
|
|
|
|
|
|
|
|
|
! Output variables
|
|
|
|
|
|
|
|
|
|
integer,intent(out) :: np2eInt,nSigp2eInt
|
|
|
|
|
double precision :: p2eInt
|
|
|
|
|
|
|
|
|
|
p2eInt = 0d0
|
|
|
|
|
|
|
|
|
|
! Gaussian geminal
|
|
|
|
|
|
|
|
|
|
if(iType == 2) then
|
|
|
|
|
do k=1,KG
|
|
|
|
|
ExpSG = ExpG(k)*ExpS**2
|
|
|
|
|
p2eInt = p2eInt &
|
|
|
|
|
+ DG(k)*GF12Int(ExpSG, &
|
|
|
|
|
ExpBra(1),CenterBra(1,1:3),AngMomBra(1,1:3), &
|
|
|
|
|
ExpKet(1),CenterKet(1,1:3),AngMomKet(1,1:3), &
|
|
|
|
|
ExpBra(2),CenterBra(2,1:3),AngMomBra(2,1:3), &
|
|
|
|
|
ExpKet(2),CenterKet(2,1:3),AngMomKet(2,1:3))
|
2019-03-20 13:38:42 +01:00
|
|
|
end do
|
2019-02-07 22:49:12 +01:00
|
|
|
else
|
|
|
|
|
do k=1,KG
|
|
|
|
|
ExpSG = ExpG(k)*ExpS**2
|
|
|
|
|
p2eInt = p2eInt &
|
|
|
|
|
+ DG(k)*G2eInt(debug,iType, &
|
|
|
|
|
ExpSG, &
|
|
|
|
|
ExpBra,CenterBra,AngMomBra, &
|
|
|
|
|
ExpKet,CenterKet,AngMomKet)
|
2019-03-20 13:38:42 +01:00
|
|
|
end do
|
|
|
|
|
end if
|
2019-02-07 22:49:12 +01:00
|
|
|
|
|
|
|
|
! Print result
|
|
|
|
|
|
|
|
|
|
np2eInt = np2eInt + 1
|
|
|
|
|
|
|
|
|
|
if(abs(p2eInt) > 1d-15) then
|
|
|
|
|
nSigp2eInt = nSigp2eInt + 1
|
|
|
|
|
if(.false.) write(*,'(A15,1X,F16.10)') '[a1a2|b1b2] = ',p2eInt
|
2019-03-20 13:38:42 +01:00
|
|
|
end if
|
2019-02-07 22:49:12 +01:00
|
|
|
|
|
|
|
|
end subroutine S2eInt
|
