subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aa,ERI_ab,ERI_bb,XpY_a,XpY_b,rho) ! Compute excitation densities for unrestricted reference implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nSa integer,intent(in) :: nSb integer,intent(in) :: nSt double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas) double precision,intent(in) :: XpY_a(nSa,nSa) double precision,intent(in) :: XpY_b(nSb,nSb) ! Local variables integer :: ia,jb,p,q,j,b ! Output variables double precision,intent(out) :: rho(nBas,nBas,nSt,nspin) ! Initialization rho(:,:,:,:) = 0d0 !------------- ! alpha block !------------- do p=nC(1)+1,nBas-nR(1) do q=nC(1)+1,nBas-nR(1) ! Same-spin contribution do ia=1,nSa jb = 0 do j=nC(1)+1,nO(1) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 rho(p,q,ia,1) = rho(p,q,ia,1) + ERI_aa(p,j,q,b)*XpY_a(ia,jb) enddo enddo enddo ! Opposite-spin contribution do ia=1,nSb jb = 0 do j=nC(2)+1,nO(2) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 rho(p,q,nSa+ia,1) = rho(p,q,nSa+ia,1) + ERI_ab(p,j,q,b)*XpY_b(ia,jb) enddo enddo enddo enddo enddo !------------ ! Beta block !------------ do p=nC(2)+1,nBas-nR(2) do q=nC(2)+1,nBas-nR(2) ! Same-spin contribution do ia=1,nSb jb = 0 do j=nC(2)+1,nO(2) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_bb(p,j,q,b)*XpY_b(ia,jb) enddo enddo enddo ! Opposite-spin contribution do ia=1,nSa jb = 0 do j=nC(1)+1,nO(1) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 rho(p,q,nSb+ia,2) = rho(p,q,nSb+ia,2) + ERI_ab(j,p,b,q)*XpY_a(ia,jb) enddo enddo enddo enddo enddo end subroutine unrestricted_excitation_density