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https://github.com/pfloos/quack
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86 lines
1.8 KiB
Fortran
86 lines
1.8 KiB
Fortran
subroutine AOtoMO_oooa(nBas,nO,nA,cO,cA,O,ooOoa)
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! AO to MO transformation of two-electron integrals for the block oooa
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! Semi-direct O(N^5) algorithm
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implicit none
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! Input variables
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integer,intent(in) :: nBas,nO,nA
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double precision,intent(in) :: cO(nBas,nO),cA(nBas,nA),O(nBas,nBas,nBas,nBas)
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! Local variables
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double precision,allocatable :: scr1(:,:,:,:),scr2(:,:,:,:)
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integer :: mu,nu,la,si,i,j,k,x
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! Output variables
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double precision,intent(out) :: ooOoa(nO,nO,nO,nA)
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! Memory allocation
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allocate(scr1(nBas,nBas,nBas,nBas),scr2(nBas,nBas,nBas,nBas))
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write(*,*)
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write(*,'(A42)') '----------------------------------------'
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write(*,'(A42)') ' AO to MO transformation for oooa block '
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write(*,'(A42)') '----------------------------------------'
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write(*,*)
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scr1 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do si=1,nBas
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do x=1,nA
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scr1(mu,nu,la,x) = scr1(mu,nu,la,x) + O(mu,nu,la,si)*cA(si,x)
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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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scr2 = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do la=1,nBas
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do i=1,nO
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do x=1,nA
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scr2(i,nu,la,x) = scr2(i,nu,la,x) + cO(mu,i)*scr1(mu,nu,la,x)
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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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scr1 = 0d0
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do nu=1,nBas
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do la=1,nBas
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do i=1,nO
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do k=1,nO
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do x=1,nA
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scr1(i,nu,k,x) = scr1(i,nu,k,x) + scr2(i,nu,la,x)*cO(la,k)
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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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ooOoa = 0d0
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do nu=1,nBas
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do i=1,nO
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do j=1,nO
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do k=1,nO
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do x=1,nA
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ooOoa(i,j,k,x) = ooOoa(i,j,k,x) + cO(nu,j)*scr1(i,nu,k,x)
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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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deallocate(scr1,scr2)
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end subroutine AOtoMO_oooa
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