mirror of https://github.com/pfloos/quack
59 lines
1.7 KiB
Fortran
59 lines
1.7 KiB
Fortran
subroutine S3eInt(debug,iType,np3eInt,nSigp3eInt, &
|
|
ExpS,KG,DG,ExpG, &
|
|
ExpBra,CenterBra,AngMomBra, &
|
|
ExpKet,CenterKet,AngMomKet, &
|
|
p3eInt)
|
|
|
|
! Perform contraction over the operators for three-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(3),ExpKet(3)
|
|
double precision,intent(in) :: CenterBra(3,3),CenterKet(3,3)
|
|
integer,intent(in) :: AngMomBra(3,3),AngMomKet(3,3)
|
|
|
|
! Local variables
|
|
|
|
double precision :: ExpSG13,ExpSG23
|
|
double precision :: G3eInt
|
|
|
|
integer :: k,l
|
|
|
|
! Output variables
|
|
|
|
integer,intent(out) :: np3eInt,nSigp3eInt
|
|
double precision :: p3eInt
|
|
|
|
p3eInt = 0d0
|
|
do k=1,KG
|
|
do l=1,KG
|
|
ExpSG13 = ExpG(k)*ExpS**2
|
|
ExpSG23 = ExpG(l)*ExpS**2
|
|
p3eInt = p3eInt &
|
|
+ DG(k)*DG(l)*G3eInt(debug,iType, &
|
|
ExpSG13,ExpSG23, &
|
|
ExpBra,CenterBra,AngMomBra, &
|
|
ExpKet,CenterKet,AngMomKet)
|
|
enddo
|
|
enddo
|
|
|
|
! Print result
|
|
|
|
np3eInt = np3eInt + 1
|
|
|
|
if(abs(p3eInt) > 1d-15) then
|
|
nSigp3eInt = nSigp3eInt + 1
|
|
if(.false.) write(*,'(A15,1X,F16.10)') '[a1a2a3|b1b2b3] = ',p3eInt
|
|
endif
|
|
|
|
end subroutine S3eInt
|