mirror of https://github.com/pfloos/quack
115 lines
2.8 KiB
Fortran
115 lines
2.8 KiB
Fortran
subroutine NucInt(debug,npNuc,nSigpNuc, &
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ExpA,CenterA,AngMomA, &
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ExpB,CenterB,AngMomB, &
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CenterC, &
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pNuc)
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! Compute recursively the primitive one-electron nuclear attraction integrals
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implicit none
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! Input variables
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logical,intent(in) :: debug
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double precision,intent(in) :: ExpA,ExpB
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double precision,intent(in) :: CenterA(3),CenterB(3),CenterC(3)
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integer,intent(in) :: AngMomA(3),AngMomB(3)
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! Local variables
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double precision :: ExpAi,ExpBi
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integer :: TotAngMomA,TotAngMomB
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double precision :: ExpP,ExpPi
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double precision :: CenterP(3),CenterAB(3),CenterPA(3),CenterPC(3)
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double precision :: NormABSq,NormPCSq
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double precision :: G
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double precision,allocatable :: Om(:)
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double precision :: HRRNuc
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double precision :: Gab
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double precision :: pi
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integer :: i,maxm
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double precision :: start_Om,finish_Om,start_RR,finish_RR,t_Om,t_RR
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! Output variables
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integer,intent(inout) :: npNuc,nSigpNuc
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double precision,intent(out) :: pNuc
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pi = 4d0*atan(1d0)
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! Pre-computed shell quantities
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ExpAi = 1d0/ExpA
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ExpBi = 1d0/ExpB
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! Pre-computed quantities for shell-pair AB
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ExpP = ExpA + ExpB
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ExpPi = 1d0/ExpP
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NormABSq = 0d0
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NormPCSq = 0d0
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do i=1,3
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CenterP(i) = (ExpA*CenterA(i) + ExpB*CenterB(i))*ExpPi
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CenterAB(i) = CenterA(i) - CenterB(i)
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CenterPA(i) = CenterP(i) - CenterA(i)
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CenterPC(i) = CenterP(i) - CenterC(i)
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NormABSq = NormABSq + CenterAB(i)**2
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NormPCSq = NormPCSq + CenterPC(i)**2
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enddo
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G = (pi*ExpPi)**(1.5d0)*exp(-NormABSq/(ExpAi+ExpBi))
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! Total angular momemtum
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TotAngMomA = AngMomA(1) + AngMomA(2) + AngMomA(3)
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TotAngMomB = AngMomB(1) + AngMomB(2) + AngMomB(3)
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maxm = TotAngMomA + TotAngMomB
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! Pre-compute (0|V|0)^m
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allocate(Om(0:maxm))
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call cpu_time(start_Om)
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call CalcOmNuc(maxm,ExpPi,NormPCSq,Om)
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call cpu_time(finish_Om)
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! Print (0|V|0)^m
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if(debug) then
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write(*,*) '(0|V|0)^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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Gab = HRRNuc(AngMomA,AngMomB,maxm,Om,ExpPi,CenterAB,CenterPA,CenterPC)
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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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pNuc = G*Gab
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npNuc = npNuc + 1
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if(abs(pNuc) > 1d-15) then
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nSigpNuc = nSigpNuc + 1
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! write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '[a|V|b] = ',pNuc
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endif
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! Deallocate arrays
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deallocate(Om)
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end subroutine NucInt
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