mirror of https://github.com/pfloos/quack
329 lines
14 KiB
Fortran
329 lines
14 KiB
Fortran
subroutine Compute3eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np3eInt,nSigp3eInt,nc3eInt,nSigc3eInt)
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! Compute long-range Coulomb 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,nShell
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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) :: CenterShell(maxShell,3)
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integer,intent(in) :: TotAngMomShell(maxShell),KShell(maxShell)
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double precision,intent(in) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
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! Local variables
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integer :: KBra(3),KKet(3)
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double precision :: CenterBra(3,3),CenterKet(3,3)
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integer :: TotAngMomBra(3),TotAngMomKet(3)
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integer :: AngMomBra(3,3),AngMomKet(3,3)
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integer :: nShellFunctionBra(3),nShellFunctionKet(3)
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integer,allocatable :: ShellFunctionA1(:,:),ShellFunctionA2(:,:),ShellFunctionA3(:,:)
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integer,allocatable :: ShellFunctionB1(:,:),ShellFunctionB2(:,:),ShellFunctionB3(:,:)
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double precision :: ExpBra(3),ExpKet(3)
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double precision :: DBra(3),DKet(3)
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double precision :: NormCoeff
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integer :: iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3
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integer :: iShA1,iShA2,iShA3,iShB1,iShB2,iShB3
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integer :: iShFA1,iShFA2,iShFA3,iShFB1,iShFB2,iShFB3
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integer :: iKA1,iKA2,iKA3,iKB1,iKB2,iKB3
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integer :: iFile
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double precision :: p3eInt,c3eInt
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double precision :: start_c3eInt,end_c3eInt,t_c3eInt
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! Output variables
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integer,intent(out) :: np3eInt,nSigp3eInt,nc3eInt,nSigc3eInt
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! Compute three-electron integrals
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write(*,*) '**********************************'
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write(*,*) ' Compute three-electron integrals '
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write(*,*) '**********************************'
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write(*,*)
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np3eInt = 0
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nSigp3eInt = 0
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nc3eInt = 0
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nSigc3eInt = 0
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iBasA1 = 0
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iBasA2 = 0
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iBasA3 = 0
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iBasB1 = 0
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iBasB2 = 0
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iBasB3 = 0
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! Open file to write down integrals
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iFile = 0
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if(iType == 1) then
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iFile = 31
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open(unit=iFile,file='int/3eInt_Type1.dat')
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elseif(iType == 2) then
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iFile = 32
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open(unit=iFile,file='int/3eInt_Type2.dat')
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elseif(iType == 3) then
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iFile = 33
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open(unit=iFile,file='int/3eInt_Type3.dat')
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endif
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!------------------------------------------------------------------------
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! Loops over shell A1
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!------------------------------------------------------------------------
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do iShA1=1,nShell
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CenterBra(1,1) = CenterShell(iShA1,1)
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CenterBra(1,2) = CenterShell(iShA1,2)
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CenterBra(1,3) = CenterShell(iShA1,3)
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TotAngMomBra(1) = TotAngMomShell(iShA1)
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nShellFunctionBra(1) = (TotAngMomBra(1)*TotAngMomBra(1) + 3*TotAngMomBra(1) + 2)/2
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allocate(ShellFunctionA1(1:nShellFunctionBra(1),1:3))
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call GenerateShell(TotAngMomBra(1),nShellFunctionBra(1),ShellFunctionA1)
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KBra(1) = KShell(iShA1)
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do iShFA1=1,nShellFunctionBra(1)
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iBasA1 = iBasA1 + 1
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AngMomBra(1,1) = ShellFunctionA1(iShFA1,1)
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AngMomBra(1,2) = ShellFunctionA1(iShFA1,2)
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AngMomBra(1,3) = ShellFunctionA1(iShFA1,3)
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!------------------------------------------------------------------------
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! Loops over shell A2
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!------------------------------------------------------------------------
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do iShA2=1,nShell
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CenterBra(2,1) = CenterShell(iShA2,1)
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CenterBra(2,2) = CenterShell(iShA2,2)
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CenterBra(2,3) = CenterShell(iShA2,3)
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TotAngMomBra(2) = TotAngMomShell(iShA2)
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nShellFunctionBra(2) = (TotAngMomBra(2)*TotAngMomBra(2) + 3*TotAngMomBra(2) + 2)/2
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allocate(ShellFunctionA2(1:nShellFunctionBra(2),1:3))
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call GenerateShell(TotAngMomBra(2),nShellFunctionBra(2),ShellFunctionA2)
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KBra(2) = KShell(iShA2)
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do iShFA2=1,nShellFunctionBra(2)
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iBasA2 = iBasA2 + 1
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AngMomBra(2,1) = ShellFunctionA2(iShFA2,1)
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AngMomBra(2,2) = ShellFunctionA2(iShFA2,2)
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AngMomBra(2,3) = ShellFunctionA2(iShFA2,3)
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!------------------------------------------------------------------------
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! Loops over shell A3
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!------------------------------------------------------------------------
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do iShA3=1,nShell
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CenterBra(3,1) = CenterShell(iShA3,1)
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CenterBra(3,2) = CenterShell(iShA3,2)
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CenterBra(3,3) = CenterShell(iShA3,3)
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TotAngMomBra(3) = TotAngMomShell(iShA3)
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nShellFunctionBra(3) = (TotAngMomBra(3)*TotAngMomBra(3) + 3*TotAngMomBra(3) + 2)/2
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allocate(ShellFunctionA3(1:nShellFunctionBra(3),1:3))
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call GenerateShell(TotAngMomBra(3),nShellFunctionBra(3),ShellFunctionA3)
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KBra(3) = KShell(iShA3)
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do iShFA3=1,nShellFunctionBra(3)
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iBasA3 = iBasA3 + 1
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AngMomBra(3,1) = ShellFunctionA3(iShFA3,1)
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AngMomBra(3,2) = ShellFunctionA3(iShFA3,2)
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AngMomBra(3,3) = ShellFunctionA3(iShFA3,3)
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!------------------------------------------------------------------------
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! Loops over shell B1
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!------------------------------------------------------------------------
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do iShB1=1,nShell
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CenterKet(1,1) = CenterShell(iShB1,1)
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CenterKet(1,2) = CenterShell(iShB1,2)
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CenterKet(1,3) = CenterShell(iShB1,3)
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TotAngMomKet(1) = TotAngMomShell(iShB1)
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nShellFunctionKet(1) = (TotAngMomKet(1)*TotAngMomKet(1) + 3*TotAngMomKet(1) + 2)/2
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allocate(ShellFunctionB1(1:nShellFunctionKet(1),1:3))
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call GenerateShell(TotAngMomKet(1),nShellFunctionKet(1),ShellFunctionB1)
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KKet(1) = KShell(iShB1)
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do iShFB1=1,nShellFunctionKet(1)
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iBasB1 = iBasB1 + 1
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AngMomKet(1,1) = ShellFunctionB1(iShFB1,1)
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AngMomKet(1,2) = ShellFunctionB1(iShFB1,2)
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AngMomKet(1,3) = ShellFunctionB1(iShFB1,3)
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!------------------------------------------------------------------------
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! Loops over shell B2
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!------------------------------------------------------------------------
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do iShB2=1,nShell
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CenterKet(2,1) = CenterShell(iShB2,1)
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CenterKet(2,2) = CenterShell(iShB2,2)
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CenterKet(2,3) = CenterShell(iShB2,3)
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TotAngMomKet(2) = TotAngMomShell(iShB2)
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nShellFunctionKet(2) = (TotAngMomKet(2)*TotAngMomKet(2) + 3*TotAngMomKet(2) + 2)/2
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allocate(ShellFunctionB2(1:nShellFunctionKet(2),1:3))
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call GenerateShell(TotAngMomKet(2),nShellFunctionKet(2),ShellFunctionB2)
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KKet(2) = KShell(iShB2)
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do iShFB2=1,nShellFunctionKet(2)
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iBasB2 = iBasB2 + 1
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AngMomKet(2,1) = ShellFunctionB2(iShFB2,1)
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AngMomKet(2,2) = ShellFunctionB2(iShFB2,2)
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AngMomKet(2,3) = ShellFunctionB2(iShFB2,3)
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!------------------------------------------------------------------------
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! Loops over shell B3
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!------------------------------------------------------------------------
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do iShB3=1,nShell
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CenterKet(3,1) = CenterShell(iShB3,1)
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CenterKet(3,2) = CenterShell(iShB3,2)
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CenterKet(3,3) = CenterShell(iShB3,3)
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TotAngMomKet(3) = TotAngMomShell(iShB3)
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nShellFunctionKet(3) = (TotAngMomKet(3)*TotAngMomKet(3) + 3*TotAngMomKet(3) + 2)/2
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allocate(ShellFunctionB3(1:nShellFunctionKet(3),1:3))
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call GenerateShell(TotAngMomKet(3),nShellFunctionKet(3),ShellFunctionB3)
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KKet(3) = KShell(iShB3)
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do iShFB3=1,nShellFunctionKet(3)
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iBasB3 = iBasB3 + 1
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AngMomKet(3,1) = ShellFunctionB3(iShFB3,1)
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AngMomKet(3,2) = ShellFunctionB3(iShFB3,2)
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AngMomKet(3,3) = ShellFunctionB3(iShFB3,3)
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!------------------------------------------------------------------------
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! Loops over contraction degrees
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!-------------------------------------------------------------------------
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call cpu_time(start_c3eInt)
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c3eInt = 0d0
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do iKA1=1,KBra(1)
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ExpBra(1) = ExpShell(iShA1,iKA1)
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DBra(1) = DShell(iShA1,iKA1)*NormCoeff(ExpBra(1),AngMomBra(1,1:3))
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do iKA2=1,KBra(2)
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ExpBra(2) = ExpShell(iShA2,iKA2)
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DBra(2) = DShell(iShA2,iKA2)*NormCoeff(ExpBra(2),AngMomBra(2,1:3))
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do iKA3=1,KBra(3)
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ExpBra(3) = ExpShell(iShA3,iKA3)
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DBra(3) = DShell(iShA3,iKA3)*NormCoeff(ExpBra(3),AngMomBra(3,1:3))
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do iKB1=1,KKet(1)
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ExpKet(1) = ExpShell(iShB1,iKB1)
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DKet(1) = DShell(iShB1,iKB1)*NormCoeff(ExpKet(1),AngMomKet(1,1:3))
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do iKB2=1,KKet(2)
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ExpKet(2) = ExpShell(iShB2,iKB2)
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DKet(2) = DShell(iShB2,iKB2)*NormCoeff(ExpKet(2),AngMomKet(2,1:3))
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do iKB3=1,KKet(3)
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ExpKet(3) = ExpShell(iShB3,iKB3)
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DKet(3) = DShell(iShB3,iKB3)*NormCoeff(ExpKet(3),AngMomKet(3,1:3))
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call S3eInt(debug,iType,np3eInt,nSigp3eInt, &
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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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p3eInt)
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c3eInt = c3eInt + DBra(1)*DBra(2)*DBra(3)*DKet(1)*DKet(2)*DKet(3)*p3eInt
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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call cpu_time(end_c3eInt)
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nc3eInt = nc3eInt + 1
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if(abs(c3eInt) > 1d-15) then
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nSigc3eInt = nSigc3eInt + 1
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t_c3eInt = end_c3eInt - start_c3eInt
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write(iFile,'(F20.15,I6,I6,I6,I6,I6,I6)') &
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c3eInt,iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3
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if(.true.) then
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write(*,'(A15,1X,F16.10,1X,I6,1X,I6,1X,I6,1X,I6,1X,I6,1X,I6)') &
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'(a1a2a3|b1b2b3) = ',c3eInt,iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3
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endif
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endif
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!------------------------------------------------------------------------
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! End loops over contraction degrees
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionB3)
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enddo
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iBasB3 = 0
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!------------------------------------------------------------------------
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! End loops over shell B3
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionB2)
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enddo
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iBasB2 = 0
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!------------------------------------------------------------------------
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! End loops over shell B2
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionB1)
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enddo
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iBasB1 = 0
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!------------------------------------------------------------------------
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! End loops over shell B1
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionA3)
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enddo
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iBasA3 = 0
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!------------------------------------------------------------------------
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! End loops over shell A3
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionA2)
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enddo
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iBasA2 = 0
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!------------------------------------------------------------------------
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! End loops over shell A2
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionA1)
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enddo
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iBasA1 = 0
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!------------------------------------------------------------------------
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! End loops over shell A1
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!------------------------------------------------------------------------
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write(*,*)
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! Close files to write down integrals
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close(unit=iFile)
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end subroutine Compute3eInt
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