subroutine GTpp_excitation_density(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,rho1,X2,Y2,rho2) ! Compute excitation densities for T-matrix self-energy implicit none ! Input variables integer,intent(in) :: ispin integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) integer,intent(in) :: nOO integer,intent(in) :: nVV double precision,intent(in) :: X1(nVV,nVV) double precision,intent(in) :: Y1(nOO,nVV) double precision,intent(in) :: X2(nVV,nOO) double precision,intent(in) :: Y2(nOO,nOO) ! 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,nVV) double precision,intent(out) :: rho2(nBas,nBas,nOO) ! Initialization rho1(:,:,:) = 0d0 rho2(:,:,:) = 0d0 !---------------------------------------------- ! Singlet manifold !---------------------------------------------- if(ispin == 1) then !$OMP PARALLEL & !$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) & !$OMP PRIVATE(q,p,ab,cd,kl,ij) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR ab = 0 do a=nO+1,nBas-nR do b=a,nBas-nR ab = ab + 1 cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/ & (1d0 + Kronecker_delta(c,d)) ! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d))) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/ & (1d0 + Kronecker_delta(k,l)) ! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l))) end do end do end do end do ij = 0 do i=nC+1,nO do j=i,nO ij = ij + 1 cd = 0 do c=nO+1,nBas-nR do d=c,nBas-nR cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/ & (1d0 + Kronecker_delta(c,d)) ! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(c,d))) end do end do kl = 0 do k=nC+1,nO do l=k,nO kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/ & (1d0 + Kronecker_delta(k,l)) ! sqrt((1d0 + Kronecker_delta(p,q))*(1d0 + Kronecker_delta(k,l))) end do end do end do end do end do end do !$OMP END DO !$OMP END PARALLEL end if !---------------------------------------------- ! Triplet manifold !---------------------------------------------- if(ispin == 2 .or. ispin == 4) then do q=nC+1,nBas-nR do p=nC+1,nBas-nR ! do ab=1,nVV ab = 0 do a=nO+1,nBas-nR do b=a+1,nBas-nR ab = ab + 1 cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI(p,q,c,d) - ERI(p,q,d,c))*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) & + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y1(kl,ab) end do end do end do end do ! do ij=1,nOO ij = 0 do i=nC+1,nO do j=i+1,nO ij = ij + 1 cd = 0 do c=nO+1,nBas-nR do d=c+1,nBas-nR cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI(p,q,c,d) - ERI(p,q,d,c))*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=k+1,nO kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) & + (ERI(p,q,k,l) - ERI(p,q,l,k))*Y2(kl,ij) end do end do end do end do end do end do end if !---------------------------------------------- ! alpha-beta block !---------------------------------------------- if(ispin == 3) then !$OMP PARALLEL & !$OMP SHARED(nC,nBas,nR,nO,nVV,nOO,rho1,rho2,ERI,X1,Y1,X2,Y2) & !$OMP PRIVATE(q,p,ab,cd,kl,ij,c,d,k,l) & !$OMP DEFAULT(NONE) !$OMP DO do q=nC+1,nBas-nR do p=nC+1,nBas-nR ! do ab=1,nVV ab = 0 do a=nO+1,nBas-nR do b=nO+1,nBas-nR ab = ab + 1 cd = 0 do c=nO+1,nBas-nR do d=nO+1,nBas-nR cd = cd + 1 rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab) end do end do kl = 0 do k=nC+1,nO do l=nC+1,nO kl = kl + 1 rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab) end do end do end do end do ! do ij=1,nOO ij = 0 do i=nC+1,nO do j=nC+1,nO ij = ij + 1 cd = 0 do c=nO+1,nBas-nR do d=nO+1,nBas-nR cd = cd + 1 rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij) end do end do kl = 0 do k=nC+1,nO do l=nC+1,nO kl = kl + 1 rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij) end do end do end do end do end do end do !$OMP END DO !$OMP END PARALLEL end if end subroutine