subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF, & cHF,eHF,Vxc) ! Perform self-consistent eigenvalue-only GW calculation implicit none include 'parameters.h' ! Input variables integer,intent(in) :: maxSCF integer,intent(in) :: max_diis double precision,intent(in) :: thresh double precision,intent(in) :: ENuc double precision,intent(in) :: ERHF logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: dophBSE logical,intent(in) :: dophBSE2 logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: doppBSE logical,intent(in) :: singlet logical,intent(in) :: triplet logical,intent(in) :: linearize double precision,intent(in) :: eta logical,intent(in) :: regularize integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: PHF(nBas,nBas) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: Vxc(nBas) double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables logical :: linear_mixing logical :: dRPA = .true. integer :: ispin integer :: nSCF integer :: n_diis double precision :: rcond double precision :: Conv double precision :: EcRPA double precision :: EcBSE(nspin) double precision :: EcAC(nspin) double precision :: EcGM double precision :: alpha double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) double precision,allocatable :: error_diis(:,:) double precision,allocatable :: e_diis(:,:) double precision,allocatable :: eGW(:) double precision,allocatable :: eOld(:) double precision,allocatable :: Z(:) double precision,allocatable :: SigX(:) double precision,allocatable :: SigC(:) double precision,allocatable :: Om(:) double precision,allocatable :: XpY(:,:) double precision,allocatable :: XmY(:,:) double precision,allocatable :: rho(:,:,:) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Self-consistent evGW calculation |' write(*,*)'************************************************' write(*,*) ! TDA for W if(TDA_W) then write(*,*) 'Tamm-Dancoff approximation for dynamic screening!' write(*,*) end if ! TDA if(TDA) then write(*,*) 'Tamm-Dancoff approximation activated!' write(*,*) end if ! Linear mixing linear_mixing = .false. alpha = 0.2d0 ! Memory allocation allocate(Aph(nS,nS),Bph(nS,nS),eGW(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigC(nBas), & Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) ! Compute the exchange part of the self-energy call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) ! Initialization nSCF = 0 ispin = 1 n_diis = 0 Conv = 1d0 e_diis(:,:) = 0d0 error_diis(:,:) = 0d0 eGW(:) = eHF(:) eOld(:) = eGW(:) Z(:) = 1d0 rcond = 0d0 !------------------------------------------------------------------------ ! Main loop !------------------------------------------------------------------------ do while(Conv > thresh .and. nSCF <= maxSCF) ! Compute screening call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph) call phLR(TDA_W,nS,Aph,Bph,EcRPA,Om,XpY,XmY) ! Compute spectral weights call GW_excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY,rho) ! Compute correlation part of the self-energy if(regularize) then call regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC) call renormalization_factor_SRG(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,Z) else call GW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) end if ! Solve the quasi-particle equation eGW(:) = eHF(:) + SigX(:) + SigC(:) - Vxc(:) ! Linearized or graphical solution? if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGW(:) = eGW(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,Om,rho,eGW,eGW,regularize) end if ! Convergence criteria Conv = maxval(abs(eGW - eOld)) ! Print results call print_evGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) ! Linear mixing or DIIS extrapolation if(linear_mixing) then eGW(:) = alpha*eGW(:) + (1d0 - alpha)*eOld(:) else n_diis = min(n_diis+1,max_diis) if(abs(rcond) > 1d-7) then call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW) else n_diis = 0 end if end if ! Save quasiparticles energy for next cycle eOld(:) = eGW(:) ! Increment nSCF = nSCF + 1 end do !------------------------------------------------------------------------ ! End main loop !------------------------------------------------------------------------ ! Did it actually converge? if(nSCF == maxSCF+1) then write(*,*) write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*)' Convergence failed ' write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!' write(*,*) stop end if ! Deallocate memory deallocate(Aph,Bph,eOld,Z,SigC,Om,XpY,XmY,rho,error_diis,e_diis) ! Perform BSE calculation if(dophBSE) then call GW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eGW,eGW,EcBSE) if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(2) = 1.5d0*EcBSE(2) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy (triplet) =',EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Compute the BSE correlation energy via the adiabatic connection if(doACFDT) then write(*,*) '------------------------------------------------------' write(*,*) 'Adiabatic connection version of BSE correlation energy' write(*,*) '------------------------------------------------------' write(*,*) if(doXBS) then write(*,*) '*** scaled screening version (XBS) ***' write(*,*) end if call GW_phACFDT(exchange_kernel,doXBS,dRPA,TDA_W,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end if if(doppBSE) then call GW_ppBSE(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eGW,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy (triplet) =',3d0*EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW correlation energy =',EcBSE(1) + 3d0*EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@evGW total energy =',ENuc + ERHF + EcBSE(1) + 3d0*EcBSE(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end subroutine