subroutine G0W0(COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold, & nBas,nC,nO,nV,nR,nS,ENuc,ERHF,Hc,P,ERI_AO_basis,ERI_MO_basis,cHF,eHF,eG0W0) ! Perform G0W0 calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: COHSEX,SOSEX,BSE,TDA,singlet_manifold,triplet_manifold integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: ENuc,ERHF double precision,intent(in) :: cHF(nBas,nBas),eHF(nBas),Hc(nBas,nBas),P(nBas,nBas) double precision,intent(in) :: ERI_AO_basis(nBas,nBas,nBas,nBas),ERI_MO_basis(nBas,nBas,nBas,nBas) ! Local variables logical :: dRPA integer :: ispin double precision :: EcRPA,EcGM double precision,allocatable :: H(:,:),SigmaC(:),Z(:) double precision,allocatable :: Omega(:,:),XpY(:,:,:),rho(:,:,:,:),rhox(:,:,:,:) ! Output variables double precision :: eG0W0(nBas) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot G0W0 calculation |' write(*,*)'************************************************' write(*,*) ! SOSEX correction if(SOSEX) write(*,*) 'SOSEX correction activated!' write(*,*) ! Switch off exchange for G0W0 dRPA = .true. ! Spin manifold ispin = 1 ! Memory allocation allocate(H(nBas,nBas),SigmaC(nBas),Z(nBas), & Omega(nS,nspin),XpY(nS,nS,nspin), & rho(nBas,nBas,nS,nspin),rhox(nBas,nBas,nS,nspin)) ! Compute Hartree Hamiltonian in the MO basis call Hartree_matrix_MO_basis(nBas,cHF,P,Hc,ERI_AO_basis,H) ! Compute linear response call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, & rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin)) ! Compute correlation part of the self-energy call excitation_density_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) if(SOSEX) call excitation_density_SOSEX_from_MO(nBas,nC,nO,nR,nS,ERI_MO_basis,XpY(:,:,ispin),rhox(:,:,:,ispin)) call self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,eHF, & Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),EcGM,SigmaC) ! COHSEX static approximation if(COHSEX) then Z(:) = 1d0 else call renormalization_factor(SOSEX,nBas,nC,nO,nV,nR,nS,eHF,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin),Z) endif ! Solve the quasi-particle equation eG0W0(:) = eHF(:) + Z(:)*SigmaC(:) ! Dump results call print_excitation('RPA ',ispin,nS,Omega(:,ispin)) call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigmaC,Z,eG0W0,EcRPA,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 call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, & rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) endif ! Triplet manifold if(triplet_manifold) then ispin = 2 call linear_response(ispin,dRPA,TDA,.false.,nBas,nC,nO,nV,nR,nS,eHF,ERI_MO_basis, & rho(:,:,:,ispin),EcRPA,Omega(:,ispin),XpY(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,cHF,ERI_AO_basis,XpY(:,:,ispin),rho(:,:,:,ispin)) call linear_response(ispin,dRPA,TDA,BSE,nBas,nC,nO,nV,nR,nS,eG0W0,ERI_MO_basis, & rho(:,:,:,1),EcRPA,Omega(:,ispin),XpY(:,:,ispin)) call print_excitation('BSE ',ispin,nS,Omega(:,ispin)) endif endif end subroutine G0W0