subroutine unrestricted_excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nH,nP,ERI_aaaa,ERI_aabb,ERI_bbbb,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy implicit none include 'parameters.h' ! Input variables integer,intent(in) :: ispin integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) 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) integer,intent(in) :: nH integer,intent(in) :: nP double precision,intent(in) :: X1(nP,nP) double precision,intent(in) :: Y1(nH,nP) double precision,intent(in) :: X2(nP,nH) double precision,intent(in) :: Y2(nH,nH) ! Local variables integer :: i,j,k,l integer :: a,b,c,d integer :: p,q integer :: ab,cd,ij,kl double precision,external :: Kronecker_delta ! Output variables double precision,intent(out) :: rho1(nBas,nBas,nP) double precision,intent(out) :: rho2(nBas,nBas,nH) ! Initialization rho1(:,:,:) = 0d0 rho2(:,:,:) = 0d0 !---------------------------------------------- ! alpha-beta block !---------------------------------------------- if(ispin == 3) then do p=nC(1)+1,nBas-nR(1) do q=nC(2)+1,nBas-nR(2) do ab=1,nP cd = 0 do c=nO(1)+1,nBas-nR(1) do d=nO(2)+1,nBas-nR(1) cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC(1)+1,nO(1) do l=nC(1)+1,nO(1) kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y1(kl,ab) end do end do end do ij = 0 do i=nC(1)+1,nO(1) do j=nC(2)+1,nO(2) ij = ij + 1 cd = 0 do c=nO(1)+1,nBas-nR(1) do d=nO(2)+1,nBas-nR(2) cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (1d0*ERI_aabb(p,q,c,d) + 0d0*ERI_aabb(p,q,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC(1)+1,nO(1) do l=nC(1)+1,nO(1) kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (1d0*ERI_aabb(p,q,k,l) + 0d0*ERI_aabb(p,q,l,k))*Y2(kl,ij) end do end do end do end do end do end do end if !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- if(ispin == 4) then do p=nC(1)+1,nBas-nR(1) do q=nC(1)+1,nBas-nR(1) do ab=1,nP cd = 0 do c=nO(1)+1,nBas-nR(1) do d=c+1,nBas-nR(1) cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC(1)+1,nO(1) do l=k+1,nO(1) kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y1(kl,ab) end do end do end do do ij=1,nH cd = 0 do c=nO(1)+1,nBas-nR(1) do d=c+1,nBas-nR(1) cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI_aaaa(p,q,c,d) - ERI_aaaa(p,q,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC(1)+1,nO(1) do l=k+1,nO(1) kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI_aaaa(p,q,k,l) - ERI_aaaa(p,q,l,k))*Y2(kl,ij) end do end do end do end do end do end if !---------------------------------------------- ! beta-beta block !---------------------------------------------- if(ispin == 7) then do p=nC(2)+1,nBas-nR(2) do q=nC(2)+1,nBas-nR(2) do ab=1,nP cd = 0 do c=nO(2)+1,nBas-nR(2) do d=c+1,nBas-nR(2) cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC(2)+1,nO(2) do l=k+1,nO(2) kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y1(kl,ab) end do end do end do do ij=1,nH cd = 0 do c=nO(2)+1,nBas-nR(2) do d=c+1,nBas-nR(2) cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,c,d)-ERI_bbbb(p,q,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC(2)+1,nO(2) do l=k+1,nO(2) kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) + (ERI_bbbb(p,q,k,l)-ERI_bbbb(p,q,l,k))*Y2(kl,ij) end do end do end do end do end do end if end subroutine unrestricted_excitation_density_Tmatrix