mirror of https://github.com/pfloos/quack
171 lines
5.2 KiB
Fortran
171 lines
5.2 KiB
Fortran
subroutine ComputeOv(debug,NBasis,nShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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npOv,nSigpOv,ncOv,nSigcOv,S)
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! Compute one-electron overlap 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) :: NBasis,nShell
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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 :: KA,KB
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double precision :: CenterA(3),CenterB(3)
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integer :: TotAngMomA,TotAngMomB
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integer :: AngMomA(3),AngMomB(3)
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integer :: nShellFunctionA,nShellFunctionB
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integer,allocatable :: ShellFunctionA(:,:),ShellFunctionB(:,:)
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double precision :: ExpA,ExpB
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double precision,allocatable :: DA,DB
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double precision :: NormCoeff
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integer :: iBasA,iBasB
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integer :: iShA,iShB
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integer :: iShFA,iShFB
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integer :: iKA,iKB
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double precision :: pOv,cOv
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double precision :: start_cOv,end_cOv,t_cOv
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! Output variables
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integer,intent(out) :: npOv,nSigpOv,ncOv,nSigcOv
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double precision,intent(out) :: S(NBasis,NBasis)
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! Compute one-electron integrals
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write(*,*) '****************************************'
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write(*,*) ' Compute one-electron overlap integrals '
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write(*,*) '****************************************'
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write(*,*)
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npOv = 0
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nSigpOv = 0
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ncOv = 0
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nSigcOv = 0
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iBasA = 0
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iBasB = 0
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! Open file to write down integrals
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open(unit=8,file='int/Ov.dat')
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!------------------------------------------------------------------------
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! Loops over shell A
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!------------------------------------------------------------------------
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do iShA=1,nShell
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CenterA(1) = CenterShell(iShA,1)
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CenterA(2) = CenterShell(iShA,2)
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CenterA(3) = CenterShell(iShA,3)
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TotAngMomA = TotAngMomShell(iShA)
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nShellFunctionA = (TotAngMomA*TotAngMomA + 3*TotAngMomA + 2)/2
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allocate(ShellFunctionA(1:nShellFunctionA,1:3))
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call GenerateShell(TotAngMomA,nShellFunctionA,ShellFunctionA)
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KA = KShell(iShA)
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do iShFA=1,nShellFunctionA
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iBasA = iBasA + 1
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AngMomA(1) = ShellFunctionA(iShFA,1)
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AngMomA(2) = ShellFunctionA(iShFA,2)
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AngMomA(3) = ShellFunctionA(iShFA,3)
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!------------------------------------------------------------------------
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! Loops over shell B
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!------------------------------------------------------------------------
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do iShB=1,nShell
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CenterB(1) = CenterShell(iShB,1)
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CenterB(2) = CenterShell(iShB,2)
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CenterB(3) = CenterShell(iShB,3)
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TotAngMomB = TotAngMomShell(iShB)
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nShellFunctionB = (TotAngMomB*TotAngMomB + 3*TotAngMomB + 2)/2
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allocate(ShellFunctionB(1:nShellFunctionB,1:3))
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call GenerateShell(TotAngMomB,nShellFunctionB,ShellFunctionB)
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KB = KShell(iShB)
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do iShFB=1,nShellFunctionB
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iBasB = iBasB + 1
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AngMomB(1) = ShellFunctionB(iShFB,1)
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AngMomB(2) = ShellFunctionB(iShFB,2)
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AngMomB(3) = ShellFunctionB(iShFB,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_cOv)
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cOv = 0d0
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do iKA=1,KA
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ExpA = ExpShell(iShA,iKA)
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DA = DShell(iShA,iKA)*NormCoeff(ExpA,AngMomA)
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do iKB=1,KB
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ExpB = ExpShell(iShB,iKB)
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DB = DShell(iShB,iKB)*NormCoeff(ExpB,AngMomB)
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call OvInt(npOv,nSigpOv, &
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ExpA,CenterA,AngMomA, &
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ExpB,CenterB,AngMomB, &
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pOv)
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cOv = cOv + DA*DB*pOv
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enddo
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enddo
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call cpu_time(end_cOv)
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ncOv = ncOv + 1
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S(iBasA,iBasB) = cOv
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if(abs(cOv) > 1d-15) then
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nSigcOv = nSigcOv + 1
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t_cOv = end_cOv - start_cOv
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write(8,'(I6,I6,F20.15)') iBasA,iBasB,cOv
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if(debug) then
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write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '(a|b) = ',cOv,iBasA,iBasB
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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(ShellFunctionB)
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enddo
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iBasB = 0
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!------------------------------------------------------------------------
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! End loops over shell B
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!------------------------------------------------------------------------
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enddo
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deallocate(ShellFunctionA)
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enddo
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iBasA = 0
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!------------------------------------------------------------------------
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! End loops over shell A
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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=8)
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end subroutine ComputeOv
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