subroutine G0T0eh(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,PHF,cHF,eHF) ! Perform ehG0T0 calculation implicit none include 'parameters.h' include 'quadrature.h' ! Input variables logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: dophBSE logical,intent(in) :: dophBSE2 logical,intent(in) :: doppBSE logical,intent(in) :: TDA_T logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA 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) :: ENuc double precision,intent(in) :: ERHF double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: PHF(nBas,nBas) ! Local variables logical :: print_T = .true. logical :: dRPA = .false. logical :: dRPA_W = .true. integer :: ispin integer :: isp_W double precision :: EcRPA double precision :: EcBSE(nspin) double precision :: EcAC(nspin) double precision :: EcGM double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) double precision,allocatable :: Sig(:) double precision,allocatable :: Z(:) double precision,allocatable :: Om(:) double precision,allocatable :: XpY(:,:) double precision,allocatable :: XmY(:,:) double precision,allocatable :: rhoL(:,:,:,:) double precision,allocatable :: rhoR(:,:,:,:) double precision,allocatable :: eGT(:) double precision,allocatable :: eGTlin(:) double precision,allocatable :: KA_sta(:,:) double precision,allocatable :: KB_sta(:,:) double precision,allocatable :: OmRPA(:) double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: rho_RPA(:,:,:) ! Output variables ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot eh G0T0 calculation |' write(*,*)'************************************************' write(*,*) ! Initialization EcRPA = 0d0 ! 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 ! Memory allocation allocate(Aph(nS,nS),Bph(nS,nS),Sig(nBas),Z(nBas),Om(nS),XpY(nS,nS),XmY(nS,nS), & rhoL(nBas,nBas,nS,2),rhoR(nBas,nBas,nS,2),eGT(nBas),eGTlin(nBas)) !--------------------------------- ! Compute (triplet) RPA screening !--------------------------------- ispin = 2 call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eHF,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('RPA@HF ',ispin,nS,Om) !--------------------------! ! Compute spectral weights ! !--------------------------! call GTeh_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY,XmY,rhoL,rhoR) !------------------------! ! Compute GW self-energy ! !------------------------! if(regularize) then write(*,*) 'Regularization not yet implemented at the G0T0eh level!' stop else call GTeh_self_energy_diag(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,EcGM,Sig,Z) end if !-----------------------------------! ! Solve the quasi-particle equation ! !-----------------------------------! eGTlin(:) = eHF(:) + Z(:)*Sig(:) ! Linearized or graphical solution? if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGT(:) = eGTlin(:) else write(*,*) ' *** Root search not yet implemented in G0T0eh *** ' write(*,*) end if ! Compute the RPA correlation energy based on the G0T0eh quasiparticle energies 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) !--------------! ! Dump results ! !--------------! call print_G0T0eh(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcRPA,EcGM) end subroutine