mirror of
https://github.com/pfloos/quack
synced 2024-11-13 09:34:04 +01:00
125 lines
3.4 KiB
Fortran
125 lines
3.4 KiB
Fortran
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function G3eInt(debug,iType, &
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ExpG13,ExpG23, &
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ExpBra,CenterBra,AngMomBra, &
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ExpKet,CenterKet,AngMomKet)
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! Compute two-electron integrals over the Yukawa operator
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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) :: ExpG13,ExpG23
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double precision,intent(in) :: ExpBra(3),ExpKet(3)
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double precision,intent(in) :: CenterBra(3,3),CenterKet(3,3)
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integer,intent(in) :: AngMomBra(3,3),AngMomKet(3,3)
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! Local variables
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double precision :: ExpG(3,3)
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integer :: TotAngMomBra(3),TotAngMomKet(3)
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double precision :: ExpZ(3)
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double precision :: CenterZ(3,3),CenterAB(3,3),CenterZA(3,3)
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double precision :: NormABSq(3)
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double precision :: GAB(3)
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double precision,allocatable :: Om(:)
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double precision :: HRR3e,VRR3e
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double precision :: DY0(3),DY1(3),D2Y0(3,3),D2Y1(3,3)
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double precision :: delta0,delta1,Y0,Y1
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integer :: i,j,maxm
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double precision :: start_Om,finish_Om,t_Om,start_RR,finish_RR,t_RR
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double precision :: a1a2a3b1b2b3
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! Output variables
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double precision :: G3eInt
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! Gaussian geminal exponents
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ExpG = 0d0
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ExpG(1,3) = ExpG13
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ExpG(2,3) = ExpG23
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! Pre-computed quantities for shell-pair
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do i=1,3
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ExpZ(i) = ExpBra(i) + ExpKet(i)
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enddo
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NormABSq = 0d0
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do i=1,3
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do j=1,3
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CenterZ(i,j) = (ExpBra(i)*CenterBra(i,j) + ExpKet(i)*CenterKet(i,j))/ExpZ(i)
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CenterAB(i,j) = CenterBra(i,j) - CenterKet(i,j)
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CenterZA(i,j) = CenterZ(i,j) - CenterBra(i,j)
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NormABSq(i) = NormABSq(i) + CenterAB(i,j)**2
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enddo
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enddo
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do i=1,3
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GAB(i) = (pi/ExpZ(i))**(1.5d0)*exp(-ExpBra(i)*ExpKet(i)*NormABSq(i)/ExpZ(i))
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enddo
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! Pre-computed shell-sextet quantities
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call FormVRR3e(ExpZ,ExpG,CenterZ,DY0,DY1,D2Y0,D2Y1,delta0,delta1,Y0,Y1)
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! Total angular momemtum
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maxm = 0
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do i=1,3
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TotAngMomBra(i) = AngMomBra(i,1) + AngMomBra(i,2) + AngMomBra(i,3)
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TotAngMomKet(i) = AngMomKet(i,1) + AngMomKet(i,2) + AngMomKet(i,3)
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maxm = maxm + TotAngMomBra(i) + TotAngMomKet(i)
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enddo
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! Pre-compute (000|000)^m
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allocate(Om(0:maxm))
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call cpu_time(start_Om)
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call CalcOm3e(maxm,delta0,delta1,Y0,Y1,Om)
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call cpu_time(finish_Om)
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! Print (000|000)^m
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if(.false.) then
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write(*,*) '(000|000)^m'
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do i=0,maxm
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write(*,*) i,Om(i)
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enddo
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Launch reccurence relations!
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!------------------------------------------------------------------------
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call cpu_time(start_RR)
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if(TotAngMomKet(1) == 0 .and. TotAngMomKet(2) == 0 .and. TotAngMomKet(3) == 0) then
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if(TotAngMomBra(1) == 0 .and. TotAngMomBra(2) == 0 .and. TotAngMomBra(3) == 0) then
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a1a2a3b1b2b3 = Om(0)
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else
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a1a2a3b1b2b3 = VRR3e(0,AngMomBra,maxm,Om,ExpZ,CenterZA,DY0,DY1,D2Y0,D2Y1)
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endif
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else
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a1a2a3b1b2b3 = HRR3e(AngMomBra,AngMomKet,maxm,Om,ExpZ,CenterAB,CenterZA,DY0,DY1,D2Y0,D2Y1)
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endif
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call cpu_time(finish_RR)
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! Timings
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t_Om = finish_Om - start_Om
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t_RR = finish_RR - start_RR
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! Print result
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G3eInt = GAB(1)*GAB(2)*GAB(3)*a1a2a3b1b2b3
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end function G3eInt
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