subroutine G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, & linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_MO,dipole_int,PHF,cHF,eHF) ! Perform one-shot calculation with a T-matrix self-energy (G0T0) implicit none include 'parameters.h' ! Input variables logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: dophBSE 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) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: PHF(nBas,nBas) double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables integer :: ispin integer :: iblock integer :: nOOs,nOOt integer :: nVVs,nVVt double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision :: EcGM double precision,allocatable :: Bpp(:,:) double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Dpp(:,:) double precision,allocatable :: Om1s(:),Om1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) double precision,allocatable :: Om2s(:),Om2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) double precision,allocatable :: Sig(:) double precision,allocatable :: Z(:) double precision,allocatable :: eGT(:) double precision,allocatable :: eGTlin(:) ! Output variables ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot G0T0 calculation |' write(*,*)'************************************************' write(*,*) ! Dimensions of the pp-RPA linear reponse matrices nOOs = nO*nO nVVs = nV*nV nOOt = nO*(nO - 1)/2 nVVt = nV*(nV - 1)/2 ! Memory allocation allocate(Om1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & Om2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & Om1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Om2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt), & Sig(nBas),Z(nBas),eGT(nBas),eGTlin(nBas)) !---------------------------------------------- ! alpha-beta block !---------------------------------------------- ispin = 1 iblock = 3 ! Compute linear response allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eHF,ERI_MO,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eHF,ERI_MO,Dpp) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) call print_excitation_energies('pp-RPA (N+2)',iblock,nVVs,Om1s(:)) call print_excitation_energies('pp-RPA (N-2)',iblock,nOOs,Om2s(:)) !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- ispin = 2 iblock = 4 ! Compute linear response allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eHF,ERI_MO,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eHF,ERI_MO,Dpp) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) call print_excitation_energies('ppRPA (N+2)',iblock,nVVt,Om1t) call print_excitation_energies('ppRPA (N-2)',iblock,nOOt,Om2t) !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- iblock = 3 call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s) iblock = 4 call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,EcGM,Sig,Z) !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- if(linearize) then write(*,*) ' *** Quasiparticle energies obtained by linearization *** ' write(*,*) eGT(:) = eHF(:) + Z(:)*Sig(:) else write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** ' write(*,*) call GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s,Om2s,rho2s, & Om1t,rho1t,Om2t,rho2t,eHF,eGT,Z) end if !---------------------------------------------- ! Dump results !---------------------------------------------- ! Compute the ppRPA correlation energy ispin = 1 iblock = 3 allocate(Bpp(nVVs,nOOs),Cpp(nVVs,nVVs),Dpp(nOOs,nOOs)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,ERI_MO,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVs,1d0,eGT,ERI_MO,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOs,1d0,eGT,ERI_MO,Dpp) call ppLR(TDA_T,nOOs,nVVs,Bpp,Cpp,Dpp,Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) ispin = 2 iblock = 4 allocate(Bpp(nVVt,nOOt),Cpp(nVVt,nVVt),Dpp(nOOt,nOOt)) if(.not.TDA_T) call ppLR_B(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,ERI_MO,Bpp) call ppLR_C(iblock,nBas,nC,nO,nV,nR,nVVt,1d0,eGT,ERI_MO,Cpp) call ppLR_D(iblock,nBas,nC,nO,nV,nR,nOOt,1d0,eGT,ERI_MO,Dpp) call ppLR(TDA_T,nOOt,nVVt,Bpp,Cpp,Dpp,Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) deallocate(Bpp,Cpp,Dpp) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) call print_G0T0pp(nBas,nO,eHF,ENuc,ERHF,Sig,Z,eGT,EcGM,EcRPA) ! Perform BSE calculation if(dophBSE) then call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI_MO,dipole_int,eHF,eGT,EcBSE) if(exchange_kernel) then EcBSE(1) = 0.5d0*EcBSE(1) EcBSE(2) = 1.5d0*EcBSE(1) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@phBSE@G0T0pp 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 phBSE correlation energy' write(*,*) '--------------------------------------------------------' write(*,*) if(doXBS) then write(*,*) '*** scaled screening version (XBS) ***' write(*,*) end if call GTpp_phACFDT(exchange_kernel,doXBS,.false.,TDA_T,TDA,dophBSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & nOOs,nVVs,nOOt,nVVt,Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t, & Om2t,X2t,Y2t,rho1t,rho2t,ERI_MO,eHF,eGT,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)') 'AC@phBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@phBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end if if(doppBSE) then call GTpp_ppBSE(TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,rho1s,rho2s,Om1t,X1t,Y1t,Om2t,X2t,Y2t,rho1t,rho2t, & ERI_MO,dipole_int,eHF,eGT,EcBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0pp total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end subroutine