subroutine evGGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EGHF,ERI,dipole_int,eHF) ! Perform self-consistent eigenvalue-only GW calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest integer,intent(in) :: maxSCF integer,intent(in) :: max_diis double precision,intent(in) :: thresh double precision,intent(in) :: ENuc double precision,intent(in) :: EGHF 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) :: 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) :: eHF(nBas) double precision,intent(in) :: ERI(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 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 :: SigC(:) double precision,allocatable :: Om(:) double precision,allocatable :: XpY(:,:) double precision,allocatable :: XmY(:,:) double precision,allocatable :: rho(:,:,:) ! Hello world write(*,*) write(*,*)'********************************' write(*,*)'* Generalized 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),SigC(nBas), & Om(nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) ! Initialization nSCF = 0 ispin = 3 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,Aph) if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,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,XpY,rho) ! Compute correlation part of the self-energy if(regularize) call GW_regularization(nBas,nC,nO,nV,nR,nS,eGW,Om,rho) call GGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho,EcGM,SigC,Z) ! Solve the quasi-particle equation if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGW(:) = eHF(:) + SigC(:) else write(*,*) ' *** Quasiparticle energies obtained by root search *** ' write(*,*) call GGW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eOld,eOld,eGW,Z) end if ! Convergence criteria Conv = maxval(abs(eGW - eOld)) ! Print results call print_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,EGHF,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 GGW_phBSE(dophBSE2,TDA_W,TDA,dBSE,dTDA,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eGW,eGW,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@GHF correlation energy = ',EcBSE,' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@evGW@GHF total energy = ',ENuc + EGHF + EcBSE,' au' 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,eGW,eGW,EcBSE) ! write(*,*) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (singlet) =',EcBSE(1) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy (triplet) =',EcBSE(2) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW correlation energy =',EcBSE(1) + EcBSE(2) ! write(*,'(2X,A50,F20.10)') 'AC@BSE@evGW total energy =',ENuc + EGHF + EcBSE(1) + EcBSE(2) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! end if end if ! if(doppBSE) then ! call GW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,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 + EGHF + EcBSE(1) + 3d0*EcBSE(2) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! end if ! Testing zone if(dotest) then call dump_test_value('G','evGW correlation energy',EcRPA) call dump_test_value('G','evGW HOMO energy',eGW(nO)) call dump_test_value('G','evGW LUMO energy',eGW(nO+1)) end if end subroutine