subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold,eta, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,H,ERI,PHF,cHF,eHF,eG0W0) ! Perform G0W0 calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX logical,intent(in) :: SOSEX logical,intent(in) :: BSE logical,intent(in) :: TDA logical,intent(in) :: singlet_manifold logical,intent(in) :: triplet_manifold double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: PHF(nBas,nBas) double precision,intent(in) :: Hc(nBas,nBas) double precision,intent(in) :: H(nBas,nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables logical :: dRPA integer :: ispin,jspin double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision :: EcGM double precision,allocatable :: SigC(:) double precision,allocatable :: Z(:) double precision,allocatable :: Omega(:,:) double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: rho(:,:,:,:) double precision,allocatable :: rhox(:,:,:,:) ! Output variables double precision :: eG0W0(nBas) ! Hello world print*,eta write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot G0W0 calculation |' write(*,*)'************************************************' write(*,*) ! SOSEX correction if(SOSEX) write(*,*) 'SOSEX correction activated!' write(*,*) ! COHSEX approximation if(COHSEX) write(*,*) 'COHSEX approximation activated!' write(*,*) ! Switch off exchange for G0W0 dRPA = .true. ! Spin manifold ispin = 1 ! Memory allocation allocate(SigC(nBas),Z(nBas),Omega(nS,nspin),XpY(nS,nS,nspin), & rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin)) ! Compute linear response call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI, & rho(:,:,:,ispin),EcRPA(ispin),Omega(:,ispin),XpY(:,:,ispin)) ! Compute correlation part of the self-energy call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rho(:,:,:,ispin)) if(SOSEX) call excitation_density_SOSEX(nBas,nC,nO,nR,nS,ERI,XpY(:,:,ispin),rhox(:,:,:,ispin)) call self_energy_correlation_diag(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigC) ! COHSEX static approximation if(COHSEX) then Z(:) = 1d0 else call renormalization_factor(SOSEX,eta,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z(:)) endif ! Solve the quasi-particle equation eG0W0(:) = eHF(:) + Z(:)*SigC(:) ! Dump results call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA(ispin),EcGM) ! Plot stuff call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eG0W0,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin)) ! Perform BSE calculation if(BSE) then ! Singlet manifold if(singlet_manifold) then ispin = 1 EcBSE(ispin) = 0d0 call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,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,eG0W0,ERI, & rho(:,:,:,1),EcBSE(ispin),Omega(:,ispin),XpY(:,:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) endif write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy (triplet) =',EcBSE(2) write(*,'(2X,A40,F15.6)') 'BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A40,F15.6)') 'BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) endif end subroutine G0W0