subroutine evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, & BSE,TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,regularize,nBas, & nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0T0) ! Perform eigenvalue self-consistent calculation with a T-matrix self-energy (evGT) implicit none include 'parameters.h' ! Input variables integer,intent(in) :: maxSCF integer,intent(in) :: max_diis double precision,intent(in) :: thresh logical,intent(in) :: doACFDT logical,intent(in) :: exchange_kernel logical,intent(in) :: doXBS logical,intent(in) :: BSE logical,intent(in) :: TDA_T logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: evDyn logical,intent(in) :: singlet logical,intent(in) :: triplet 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) :: PHF(nBas,nBas) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: cHF(nBas,nBas) double precision,intent(in) :: Vxc(nBas) 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) :: eG0T0(nBas) ! Local variables integer :: nSCF integer :: n_diis double precision :: rcond double precision :: Conv integer :: ispin integer :: iblock integer :: nOOs,nOOt integer :: nVVs,nVVt double precision :: EcGM double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision :: EcAC(nspin) double precision,allocatable :: error_diis(:,:) double precision,allocatable :: e_diis(:,:) double precision,allocatable :: eGT(:) double precision,allocatable :: eOld(:) 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 :: SigX(:) double precision,allocatable :: SigT(:) double precision,allocatable :: Z(:) ! Output variables ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| Self-consistent evGT 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), & eGT(nBas),eOld(nBas),Z(nBas),SigX(nBas),SigT(nBas), & error_diis(nBas,max_diis),e_diis(nBas,max_diis)) ! Compute the exchange part of the self-energy call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) ! Initialization nSCF = 0 n_diis = 0 Conv = 1d0 e_diis(:,:) = 0d0 error_diis(:,:) = 0d0 eGT(:) = eG0T0(:) eOld(:) = eGT(:) Z(:) = 1d0 rcond = 0d0 !------------------------------------------------------------------------ ! Main loop !------------------------------------------------------------------------ do while(Conv > thresh .and. nSCF <= maxSCF) !---------------------------------------------- ! alpha-beta block !---------------------------------------------- ispin = 1 iblock = 3 ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO, & Om1s,X1s,Y1s,Om2s,X2s,Y2s,EcRPA(ispin)) !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- ispin = 2 iblock = 4 ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO, & Om1t,X1t,Y1t,Om2t,X2t,Y2t,EcRPA(ispin)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- EcGM = 0d0 SigT(:) = 0d0 Z(:) = 0d0 iblock = 3 call GTpp_excitation_density(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO, & X1s,Y1s,rho1s,X2s,Y2s,rho2s) call GTpp_self_energy_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & Om1s,rho1s,Om2s,rho2s,EcGM,SigT) call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & Om1s,rho1s,Om2s,rho2s,Z) 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,nOOt,nVVt,eGT, & Om1t,rho1t,Om2t,rho2t,EcGM,SigT) call GTpp_renormalization_factor(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & Om1t,rho1t,Om2t,rho2t,Z) Z(:) = 1d0/(1d0 - Z(:)) ! Solve the quasi-particle equation !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- eGT(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:) ! Convergence criteria Conv = maxval(abs(eGT(:) - eOld(:))) !---------------------------------------------- ! Dump results !---------------------------------------------- call print_evGTpp(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! DIIS extrapolation n_diis = min(n_diis+1,max_diis) call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGT(:)-eOld(:),eGT(:)) ! Reset DIIS if required if(abs(rcond) < 1d-15) n_diis = 0 ! Save quasiparticles energy for next cycle eOld(:) = eGT(:) ! Increment nSCF = nSCF + 1 enddo !------------------------------------------------------------------------ ! End main loop !------------------------------------------------------------------------ ! Perform BSE calculation if(BSE) then call GTpp_phBSE(TDA_T,TDA,dBSE,dTDA,evDyn,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,eGT,eGT,EcBSE) if(exchange_kernel) then EcRPA(1) = 0.5d0*EcRPA(1) EcRPA(2) = 1.5d0*EcRPA(1) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (singlet) =',EcBSE(1) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy (triplet) =',EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT correlation energy =',EcBSE(1) + EcBSE(2) write(*,'(2X,A50,F20.10)') 'Tr@BSE@evGT 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_Tmatrix(exchange_kernel,doXBS,.false.,TDA_T,TDA,BSE,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,eGT,eGT,EcAC) if(exchange_kernel) then EcAC(1) = 0.5d0*EcAC(1) EcAC(2) = 1.5d0*EcAC(2) end if write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (singlet) =',EcAC(1) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy (triplet) =',EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT correlation energy =',EcAC(1) + EcAC(2) write(*,'(2X,A50,F20.10)') 'AC@BSE@evGT total energy =',ENuc + ERHF + EcAC(1) + EcAC(2) write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end if end subroutine