mirror of https://github.com/pfloos/quack
71 lines
2.1 KiB
Fortran
71 lines
2.1 KiB
Fortran
subroutine S2eInt(debug,iType,np2eInt,nSigp2eInt, &
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ExpS,KG,DG,ExpG, &
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ExpBra,CenterBra,AngMomBra, &
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ExpKet,CenterKet,AngMomKet, &
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p2eInt)
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! Perform contraction over the operator for two-electron integrals
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: debug
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integer,intent(in) :: iType
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double precision,intent(in) :: ExpS
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integer,intent(in) :: KG
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double precision,intent(in) :: DG(KG),ExpG(KG)
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double precision,intent(in) :: ExpBra(2),ExpKet(2)
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double precision,intent(in) :: CenterBra(2,3),CenterKet(2,3)
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integer,intent(in) :: AngMomBra(2,3),AngMomKet(2,3)
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! Local variables
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double precision :: ExpSG
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double precision :: G2eInt,GF12Int
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integer :: k
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! Output variables
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integer,intent(out) :: np2eInt,nSigp2eInt
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double precision :: p2eInt
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p2eInt = 0d0
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! Gaussian geminal
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if(iType == 2) then
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do k=1,KG
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ExpSG = ExpG(k)*ExpS**2
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p2eInt = p2eInt &
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+ DG(k)*GF12Int(ExpSG, &
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ExpBra(1),CenterBra(1,1:3),AngMomBra(1,1:3), &
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ExpKet(1),CenterKet(1,1:3),AngMomKet(1,1:3), &
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ExpBra(2),CenterBra(2,1:3),AngMomBra(2,1:3), &
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ExpKet(2),CenterKet(2,1:3),AngMomKet(2,1:3))
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enddo
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else
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do k=1,KG
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ExpSG = ExpG(k)*ExpS**2
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p2eInt = p2eInt &
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+ DG(k)*G2eInt(debug,iType, &
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ExpSG, &
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ExpBra,CenterBra,AngMomBra, &
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ExpKet,CenterKet,AngMomKet)
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enddo
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endif
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! Print result
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np2eInt = np2eInt + 1
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if(abs(p2eInt) > 1d-15) then
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nSigp2eInt = nSigp2eInt + 1
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if(.false.) write(*,'(A15,1X,F16.10)') '[a1a2|b1b2] = ',p2eInt
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endif
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end subroutine S2eInt
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