recursive function HRR2e(AngMomBra,AngMomKet, & maxm,Om,ExpZi,ExpY, & CenterAB,CenterZA,CenterY) & result(a1a2b1b2) ! Horintal recurrence relations for two-electron integrals implicit none include 'parameters.h' ! Input variables integer,intent(in) :: AngMomBra(2,3),AngMomKet(2,3) integer,intent(in) :: maxm double precision,intent(in) :: Om(0:maxm),ExpZi(2),ExpY(2,2) double precision,intent(in) :: CenterAB(2,3),CenterZA(2,3),CenterY(2,2,3) ! Local variables logical :: NegAngMomKet(2) integer :: TotAngMomBra(2),TotAngMomKet(2) integer :: a1p(2,3),b1m(2,3),a2p(2,3),b2m(2,3) integer :: i,j,xyz double precision :: VRR2e ! Output variables double precision :: a1a2b1b2 do i=1,2 NegAngMomKet(i) = AngMomKet(i,1) < 0 .or. AngMomKet(i,2) < 0 .or. AngMomKet(i,3) < 0 TotAngMomBra(i) = AngMomBra(i,1) + AngMomBra(i,2) + AngMomBra(i,3) TotAngMomKet(i) = AngMomKet(i,1) + AngMomKet(i,2) + AngMomKet(i,3) end do !------------------------------------------------------------------------ ! Termination condition !------------------------------------------------------------------------ ! if(NegAngMomKet(1) .or. NegAngMomKet(2)) then ! a1a2b1b2 = 0d0 !------------------------------------------------------------------------ ! 1st and 2nd vertical recurrence relations: !------------------------------------------------------------------------ ! elseif(TotAngMomKet(1) == 0 .and. TotAngMomKet(2) == 0) then if(TotAngMomKet(1) == 0 .and. TotAngMomKet(2) == 0) then a1a2b1b2 = VRR2e(0,AngMomBra,maxm,Om,ExpZi,ExpY,CenterZA,CenterY) !------------------------------------------------------------------------ ! 1st horizontal recurrence relation (2 terms): !------------------------------------------------------------------------ elseif(TotAngMomKet(2) == 0) then do i=1,2 do j=1,3 a1p(i,j) = AngMomBra(i,j) b1m(i,j) = AngMomKet(i,j) end do end do ! Loop over cartesian directions xyz = 0 if (AngMomKet(1,1) > 0) then xyz = 1 elseif(AngMomKet(1,2) > 0) then xyz = 2 elseif(AngMomKet(1,3) > 0) then xyz = 3 else write(*,*) 'xyz = 0 in HRR2e!' end if ! End loop over cartesian directions a1p(1,xyz) = a1p(1,xyz) + 1 b1m(1,xyz) = b1m(1,xyz) - 1 a1a2b1b2 = HRR2e(a1p,b1m,maxm,Om,ExpZi,ExpY,CenterAB,CenterZA,CenterY) & + CenterAB(1,xyz)*HRR2e(AngMomBra,b1m,maxm,Om,ExpZi,ExpY,CenterAB,CenterZA,CenterY) !------------------------------------------------------------------------ ! 2nd horizontal recurrence relation (2 terms): !------------------------------------------------------------------------ else do i=1,2 do j=1,3 a2p(i,j) = AngMomBra(i,j) b2m(i,j) = AngMomKet(i,j) end do end do ! Loop over cartesian directions xyz = 0 if (AngMomKet(2,1) > 0) then xyz = 1 elseif(AngMomKet(2,2) > 0) then xyz = 2 elseif(AngMomKet(2,3) > 0) then xyz = 3 else write(*,*) 'xyz = 0 in HRR2e!' end if ! End loop over cartesian directions a2p(2,xyz) = a2p(2,xyz) + 1 b2m(2,xyz) = b2m(2,xyz) - 1 a1a2b1b2 = HRR2e(a2p,b2m,maxm,Om,ExpZi,ExpY,CenterAB,CenterZA,CenterY) & + CenterAB(2,xyz)*HRR2e(AngMomBra,b2m,maxm,Om,ExpZi,ExpY,CenterAB,CenterZA,CenterY) end if end function HRR2e