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https://github.com/pfloos/quack
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90 lines
1.9 KiB
Fortran
90 lines
1.9 KiB
Fortran
subroutine AOtoMO_integral_transform(bra,ket,nBas,c,ERI_AO_basis,ERI_MO_basis)
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! AO to MO transformation of two-electron integrals via the semi-direct O(N^5) algorithm
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! bra and ket are the spin of (bra|ket)
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: bra
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integer,intent(in) :: ket
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integer,intent(in) :: nBas
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double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),c(nBas,nBas,nspin)
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! Local variables
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double precision,allocatable :: scr(:,:,:,:)
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integer :: mu,nu,la,si,i,j,k,l
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! Output variables
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double precision,intent(out) :: ERI_MO_basis(nBas,nBas,nBas,nBas)
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! Memory allocation
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allocate(scr(nBas,nBas,nBas,nBas))
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! Four-index transform via semi-direct O(N^5) algorithm
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scr(:,:,:,:) = 0d0
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do l=1,nBas
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do si=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do mu=1,nBas
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scr(mu,nu,la,l) = scr(mu,nu,la,l) + ERI_AO_basis(mu,nu,la,si)*c(si,l,ket)
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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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ERI_MO_basis(:,:,:,:) = 0d0
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do l=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do i=1,nBas
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do mu=1,nBas
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ERI_MO_basis(i,nu,la,l) = ERI_MO_basis(i,nu,la,l) + c(mu,i,bra)*scr(mu,nu,la,l)
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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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scr(:,:,:,:) = 0d0
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do l=1,nBas
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do k=1,nBas
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do la=1,nBas
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do nu=1,nBas
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do i=1,nBas
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scr(i,nu,k,l) = scr(i,nu,k,l) + ERI_MO_basis(i,nu,la,l)*c(la,k,bra)
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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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ERI_MO_basis(:,:,:,:) = 0d0
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do l=1,nBas
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do k=1,nBas
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do j=1,nBas
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do i=1,nBas
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do nu=1,nBas
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ERI_MO_basis(i,j,k,l) = ERI_MO_basis(i,j,k,l) + c(nu,j,ket)*scr(i,nu,k,l)
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enddo
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! print*,i,k,j,l,ERI_MO_basis(i,j,k,l)
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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_integral_transform
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