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https://github.com/pfloos/quack
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78 lines
1.5 KiB
Fortran
78 lines
1.5 KiB
Fortran
subroutine AOtoMO_oovv(nBas,nO,nV,cO,cV,O,ooOvv)
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! AO to MO transformation of two-electron integrals for the block oovv
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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,nV
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double precision,intent(in) :: cO(nBas,nO),cV(nBas,nV),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,a,b
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! Output variables
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double precision,intent(out) :: ooOvv(nO,nO,nV,nV)
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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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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 b=1,nV
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scr1(mu,nu,la,b) = scr1(mu,nu,la,b) + O(mu,nu,la,si)*cV(si,b)
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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 b=1,nV
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scr2(i,nu,la,b) = scr2(i,nu,la,b) + cO(mu,i)*scr1(mu,nu,la,b)
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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 a=1,nV
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do b=1,nV
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scr1(i,nu,a,b) = scr1(i,nu,a,b) + scr2(i,nu,la,b)*cV(la,a)
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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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ooOvv = 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 a=1,nV
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do b=1,nV
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ooOvv(i,j,a,b) = ooOvv(i,j,a,b) + cO(nu,j)*scr1(i,nu,a,b)
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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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end subroutine AOtoMO_oovv
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