subroutine unrestricted_excitation_density(nBas,nC,nO,nR,nSa,nSb,nSt,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY,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_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: XpY(nSt,nSt) ! 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,nSt 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_aaaa(p,j,q,b)*XpY(ia,jb) enddo enddo enddo ! Opposite-spin contribution do ia=1,nSt jb = nSa do j=nC(2)+1,nO(2) do b=nO(2)+1,nBas-nR(2) jb = jb + 1 rho(p,q,ia,1) = rho(p,q,ia,1) + ERI_aabb(p,j,q,b)*XpY(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) ! Opposite-spin contribution do ia=1,nSt jb = 0 do j=nC(1)+1,nO(1) do b=nO(1)+1,nBas-nR(1) jb = jb + 1 rho(p,q,ia,2) = rho(p,q,ia,2) + ERI_aabb(j,p,b,q)*XpY(ia,jb) enddo enddo enddo ! Same-spin contribution do ia=1,nSt jb = nSa 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_bbbb(p,j,q,b)*XpY(ia,jb) enddo enddo enddo enddo enddo end subroutine unrestricted_excitation_density