subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,dipole_int,eHF) ! Perform self-consistent eigenvalue-only ehGT 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_T 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) :: eHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables logical :: print_T = .true. logical :: dRPA = .false. logical :: linear_mixing integer :: ispin integer :: nSCF integer :: n_diis double precision :: rcond double precision :: Conv double precision :: EcRPA double precision :: EcBSE(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 :: eGT(:) double precision,allocatable :: eOld(:) double precision,allocatable :: Z(:) double precision,allocatable :: Sig(:) double precision,allocatable :: Om(:) double precision,allocatable :: XpY(:,:) double precision,allocatable :: XmY(:,:) double precision,allocatable :: rhoL(:,:,:) double precision,allocatable :: rhoR(:,:,:) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Self-consistent evGTeh calculation |' write(*,*)'************************************************' write(*,*) ! TDA for T if(TDA_T) then write(*,*) 'Tamm-Dancoff approximation for eh T-matrix!' 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),eGT(nBas),eOld(nBas),Z(nBas),Sig(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), & rhoL(nBas,nBas,nS),rhoR(nBas,nBas,nS),error_diis(nBas,max_diis),e_diis(nBas,max_diis)) ! Initialization nSCF = 0 ispin = 2 n_diis = 0 Conv = 1d0 e_diis(:,:) = 0d0 error_diis(:,:) = 0d0 eGT(:) = eHF(:) eOld(:) = eGT(:) 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,eGT,ERI,Aph) if(.not.TDA_T) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phLR(TDA_T,nS,Aph,Bph,EcRPA,Om,XpY,XmY) if(print_T) call print_excitation_energies('phRPA@GTeh',ispin,nS,Om) ! Compute spectral weights call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) ! Compute correlation part of the self-energy if(regularize) call GTeh_regularization(nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR) call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eGT,Om,rhoL,rhoR,EcGM,Sig,Z) ! Solve the quasi-particle equation eGT(:) = eHF(:) + Sig(:) if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGT(:) = eGT(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) call GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eOld,eOld,eGT,Z) end if ! Convergence criteria Conv = maxval(abs(eGT - eOld)) ! Print results call print_evGTeh(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,Sig,Z,eGT,EcRPA,EcGM) ! Linear mixing or DIIS extrapolation if(linear_mixing) then eGT(:) = alpha*eGT(:) + (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,eGT-eOld,eGT) else n_diis = 0 end if end if ! Save quasiparticles energy for next cycle eOld(:) = eGT(:) ! 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(eOld,Z,Sig,Om,XpY,XmY,rhoL,rhoR,error_diis,e_diis) ! Perform BSE calculation ! if(BSE) then ! call Bethe_Salpeter(BSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,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 ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,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 + ERHF + EcBSE(1) + EcBSE(2) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! end if ! end if ! if(ppBSE) then ! call Bethe_Salpeter_pp(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcppBSE) ! write(*,*) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1) ! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2) ! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2) ! write(*,'(2X,A50,F20.10)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2) ! write(*,*)'-------------------------------------------------------------------------------' ! write(*,*) ! nBas2 = 2*nBas ! nO2 = 2*nO ! nV2 = 2*nV ! nC2 = 2*nC ! nR2 = 2*nR ! nS2 = nO2*nV2 ! ! allocate(seHF(nBas2),seGW(nBas2),sERI(nBas2,nBas2,nBas2,nBas2)) ! ! call spatial_to_spin_MO_energy(nBas,eHF,nBas2,seHF) ! call spatial_to_spin_MO_energy(nBas,eGW,nBas2,seGW) ! call spatial_to_spin_ERI(nBas,ERI,nBas2,sERI) ! ! call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,EcppBSE) ! end if end subroutine