subroutine G0T0(BSE,singlet_manifold,triplet_manifold,eta,nBas,nC,nO,nV,nR,ENuc,ERHF,ERI,eHF,eG0T0) ! Perform G0W0 calculation with a T-matrix self-energy (G0T0) implicit none include 'parameters.h' ! Input variables logical,intent(in) :: BSE logical,intent(in) :: singlet_manifold logical,intent(in) :: triplet_manifold double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: ispin integer :: nOOs,nOOt integer :: nVVs,nVVt double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision,allocatable :: Omega1s(:),Omega1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) double precision,allocatable :: Omega2s(:),Omega2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: SigT(:) double precision,allocatable :: Z(:) ! Output variables double precision,intent(out) :: eG0T0(nBas) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot G0T0 calculation |' write(*,*)'************************************************' write(*,*) ! Dimensions of the rr-RPA linear reponse matrices nOOs = nO*(nO + 1)/2 nVVs = nV*(nV + 1)/2 nOOt = nO*(nO - 1)/2 nVVt = nV*(nV - 1)/2 ! Memory allocation allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nO-nC,nVVs),rho2s(nBas,nV-nR,nOOs), & Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nO-nC,nVVt),rho2t(nBas,nV-nR,nOOt), & SigT(nBas),Z(nBas)) !---------------------------------------------- ! Singlet manifold !---------------------------------------------- ispin = 1 ! Compute linear response call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, & nOOs,nVVs,eHF(:),ERI(:,:,:,:), & Omega1s(:),X1s(:,:),Y1s(:,:), & Omega2s(:),X2s(:,:),Y2s(:,:), & EcRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVVs,Omega1s(:)) call print_excitation('pp-RPA (N-2)',ispin,nOOs,Omega2s(:)) ! Compute excitation densities for the T-matrix call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI(:,:,:,:), & X1s(:,:),Y1s(:,:),rho1s(:,:,:), & X2s(:,:),Y2s(:,:),rho2s(:,:,:)) !---------------------------------------------- ! Triplet manifold !---------------------------------------------- ispin = 2 ! Compute linear response call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR, & nOOt,nVVt,eHF(:),ERI(:,:,:,:), & Omega1t(:),X1t(:,:),Y1t(:,:), & Omega2t(:),X2t(:,:),Y2t(:,:), & EcRPA(ispin)) call print_excitation('pp-RPA (N+2)',ispin,nVVt,Omega1t(:)) call print_excitation('pp-RPA (N-2)',ispin,nOOt,Omega2t(:)) ! Compute excitation densities for the T-matrix call excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI(:,:,:,:), & X1t(:,:),Y1t(:,:),rho1t(:,:,:), & X2t(:,:),Y2t(:,:),rho2t(:,:,:)) !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & SigT(:)) ! Compute renormalization factor for T-matrix self-energy call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF(:), & Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:), & Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:), & Z(:)) !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- eG0T0(:) = eHF(:) + Z(:)*SigT(:) !---------------------------------------------- ! Dump results !---------------------------------------------- call print_G0T0(nBas,nO,eHF(:),ENuc,ERHF,SigT(:),Z(:),eG0T0(:),EcRPA(:)) ! Perform BSE calculation ! if(BSE) then ! ! Singlet manifold ! if(singlet_manifold) then ! ispin = 1 ! EcBSE(ispin) = 0d0 ! call linear_response(ispin,.false.,.false.,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, & ! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) ! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) ! call linear_response(ispin,.false.,.false.,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, & ! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) ! call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) ! endif ! ! Triplet manifold ! if(triplet_manifold) then ! ispin = 2 ! EcBSE(ispin) = 0d0 ! call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, & ! rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) ! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) ! call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0T0,ERI, & ! rho(:,:,:,ispin),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) ! call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) ! endif ! write(*,*) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (singlet) =',EcBSE(1) ! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy (triplet) =',EcBSE(2) ! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2) ! write(*,'(2X,A40,F15.6)') 'BSE@G0T0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! endif end subroutine G0T0