subroutine soG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE, & singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF, & ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eGW) ! Perform G0W0 calculation in the spin-orbital basis 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) :: COHSEX logical,intent(in) :: BSE logical,intent(in) :: ppBSE logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: evDyn 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_AO(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: Vxc(nBas) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: PHF(nBas,nBas) ! Local variables logical :: print_W = .true. integer :: ispin double precision :: EcRPA double precision :: EcBSE(nspin) double precision :: EcAC(nspin) double precision :: EcppBSE(nspin) double precision :: EcGM double precision,allocatable :: SigC(:) double precision,allocatable :: Z(:) double precision,allocatable :: OmRPA(:) double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: eGWlin(:) integer :: nBas2 integer :: nC2 integer :: nO2 integer :: nV2 integer :: nR2 integer :: nS2 double precision,allocatable :: seHF(:),seGW(:),sERI(:,:,:,:) ! Output variables double precision :: eGW(nBas) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot soG0W0 calculation |' write(*,*)'************************************************' write(*,*) ! Initialization EcRPA = 0d0 ! COHSEX approximation if(COHSEX) then write(*,*) 'COHSEX approximation activated!' write(*,*) end if ! 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 ! spatial to spin transformation 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_MO,nBas2,sERI) ! Spin manifold ispin = 3 ! Memory allocation allocate(SigC(nBas2),Z(nBas2),OmRPA(nS2),XpY_RPA(nS2,nS2),XmY_RPA(nS2,nS2),rho_RPA(nBas2,nBas2,nS2),eGWlin(nBas2)) !-------------------! ! Compute screening ! !-------------------! call linear_response(ispin,.true.,TDA_W,eta,nBas2,nC2,nO2,nV2,nR2,nS2,1d0, & seHF,sERI,EcRPA,OmRPA,XpY_RPA,XmY_RPA) if(print_W) call print_excitation('RPA@HF ',ispin,nS2,OmRPA) !--------------------------! ! Compute spectral weights ! !--------------------------! call GW_excitation_density(nBas2,nC2,nO2,nR2,nS2,sERI,XpY_RPA,rho_RPA) !------------------------! ! Compute GW self-energy ! !------------------------! if(regularize) then call regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC) call regularized_renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) else call self_energy_correlation_diag_so(COHSEX,eta,nBas2,nC2,nO2,nV2,nR2,nS2,seHF,OmRPA,rho_RPA,EcGM,SigC) call renormalization_factor_so(COHSEX,eta,nBas2,nC2,nO2,nV2,nR2,nS2,seHF,OmRPA,rho_RPA,Z) end if !-----------------------------------! ! Solve the quasi-particle equation ! !-----------------------------------! eGWlin(:) = seHF(:) + Z(:)*SigC(:) ! Linearized or graphical solution? if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) seGW(:) = eGWlin(:) end if ! Compute the RPA correlation energy call linear_response(ispin,.true.,TDA_W,eta,nBas2,nC2,nO2,nV2,nR2,nS2,1d0,seGW,sERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) !--------------! ! Dump results ! !--------------! call print_G0W0(nBas2,nO2,seHF,ENuc,ERHF,SigC,Z,seGW,EcRPA,EcGM) ! Deallocate memory deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin) ! Perform BSE calculation if(ppBSE) then call Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas2,nC2,nO2,nV2,nR2,nS2,sERI,dipole_int,seHF,seGW,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(*,*) end if end subroutine soG0W0