subroutine AOtoMO_oooo(nBas,nO,cO,O,ooOoo) ! AO to MO transformation of two-electron integrals for the block oooo ! Semi-direct O(N^5) algorithm implicit none ! Input variables integer,intent(in) :: nBas,nO double precision,intent(in) :: cO(nBas,nO),O(nBas,nBas,nBas,nBas) ! Local variables double precision,allocatable :: scr1(:,:,:,:),scr2(:,:,:,:) integer :: mu,nu,la,si,i,j,k,l ! Output variables double precision,intent(out) :: ooOoo(nO,nO,nO,nO) ! Memory allocation allocate(scr1(nBas,nBas,nBas,nBas),scr2(nBas,nBas,nBas,nBas)) write(*,*) write(*,'(A42)') '----------------------------------------' write(*,'(A42)') ' AO to MO transformation for oooo block ' write(*,'(A42)') '----------------------------------------' write(*,*) scr1 = 0d0 do mu=1,nBas do nu=1,nBas do la=1,nBas do si=1,nBas do l=1,nO scr1(mu,nu,la,l) = scr1(mu,nu,la,l) + O(mu,nu,la,si)*cO(si,l) enddo enddo enddo enddo enddo scr2 = 0d0 do mu=1,nBas do nu=1,nBas do la=1,nBas do i=1,nO do l=1,nO scr2(i,nu,la,l) = scr2(i,nu,la,l) + cO(mu,i)*scr1(mu,nu,la,l) enddo enddo enddo enddo enddo scr1 = 0d0 do nu=1,nBas do la=1,nBas do i=1,nO do k=1,nO do l=1,nO scr1(i,nu,k,l) = scr1(i,nu,k,l) + scr2(i,nu,la,l)*cO(la,k) enddo enddo enddo enddo enddo ooOoo = 0d0 do nu=1,nBas do i=1,nO do j=1,nO do k=1,nO do l=1,nO ooOoo(i,j,k,l) = ooOoo(i,j,k,l) + cO(nu,j)*scr1(i,nu,k,l) enddo enddo enddo enddo enddo deallocate(scr1,scr2) end subroutine AOtoMO_oooo