subroutine G0W0(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 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 :: SigX(:) 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 G0W0 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 ! Spin manifold ispin = 1 ! Memory allocation allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eGWlin(nBas)) !-------------------! ! Compute screening ! !-------------------! call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0, & eHF,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA) if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA) !--------------------------! ! Compute spectral weights ! !--------------------------! call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA) !------------------------! ! Compute GW self-energy ! !------------------------! call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) 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(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC) call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z) end if !-----------------------------------! ! Solve the quasi-particle equation ! !-----------------------------------! eGWlin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:)) ! Linearized or graphical solution? if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGW(:) = eGWlin(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eGWlin,eGW) ! Find all the roots of the QP equation if necessary ! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin) end if ! Compute the RPA correlation energy call linear_response(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) !--------------! ! Dump results ! !--------------! call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) ! Deallocate memory deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eGWlin) ! Plot stuff ! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA) ! Perform BSE calculation if(BSE) then call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,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,A3)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Compute the BSE correlation energy via the adiabatic connection if(doACFDT) then write(*,*) '-------------------------------------------------------------' write(*,*) ' Adiabatic connection version of BSE@G0W0 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_MO,eHF,eGW,EcAC) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 correlation energy =',EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' 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_MO,dipole_int,eHF,eGW,EcppBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (singlet) =',EcppBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy (triplet) =',3d0*EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 correlation energy =',EcppBSE(1) + 3d0*EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0W0 total energy =',ENuc + ERHF + EcppBSE(1) + 3d0*EcppBSE(2),' au' 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_MO,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 G0W0