subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,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,eGT) ! 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) :: BSE logical,intent(in) :: ppBSE 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 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) :: Vxc(nBas) 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_AO(nBas,nBas,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 :: nOOab,nOOaa integer :: nVVab,nVVaa double precision :: EcRPA(nspin) double precision :: EcBSE(nspin) double precision :: EcAC(nspin) double precision :: EcppBSE(nspin) double precision :: EcGM double precision,allocatable :: Om1ab(:),Om1aa(:) double precision,allocatable :: X1ab(:,:),X1aa(:,:) double precision,allocatable :: Y1ab(:,:),Y1aa(:,:) double precision,allocatable :: rho1ab(:,:,:),rho1aa(:,:,:) double precision,allocatable :: Om2ab(:),Om2aa(:) double precision,allocatable :: X2ab(:,:),X2aa(:,:) double precision,allocatable :: Y2ab(:,:),Y2aa(:,:) double precision,allocatable :: rho2ab(:,:,:),rho2aa(:,:,:) double precision,allocatable :: SigX(:) double precision,allocatable :: SigT(:) double precision,allocatable :: Z(:) ! Output variables double precision,intent(out) :: eGT(nBas) ! Hello world write(*,*) write(*,*)'************************************************' write(*,*)'| One-shot G0T0 calculation |' write(*,*)'************************************************' write(*,*) ! Dimensions of the pp-RPA linear reponse matrices nOOab = nO*nO nVVab = nV*nV nOOaa = nO*(nO - 1)/2 nVVaa = nV*(nV - 1)/2 ! Memory allocation allocate(Om1ab(nVVab),X1ab(nVVab,nVVab),Y1ab(nOOab,nVVab), & Om2ab(nOOab),X2ab(nVVab,nOOab),Y2ab(nOOab,nOOab), & rho1ab(nBas,nBas,nVVab),rho2ab(nBas,nBas,nOOab), & Om1aa(nVVaa),X1aa(nVVaa,nVVaa),Y1aa(nOOaa,nVVaa), & Om2aa(nOOaa),X2aa(nVVaa,nOOaa),Y2aa(nOOaa,nOOaa), & rho1aa(nBas,nBas,nVVaa),rho2aa(nBas,nBas,nOOaa), & SigX(nBas),SigT(nBas),Z(nBas)) !---------------------------------------------- ! alpha-beta block !---------------------------------------------- ispin = 1 iblock = 3 ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eHF,ERI_MO, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin)) call print_excitation('pp-RPA (N+2)',iblock,nVVab,Om1ab(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOab,Om2ab(:)) !---------------------------------------------- ! alpha-alpha block !---------------------------------------------- ispin = 2 iblock = 4 ! Compute linear response call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eHF,ERI_MO, & Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin)) call print_excitation('pp-RPA (N+2)',iblock,nVVaa,Om1aa(:)) call print_excitation('pp-RPA (N-2)',iblock,nOOaa,Om2aa(:)) !---------------------------------------------- ! Compute T-matrix version of the self-energy !---------------------------------------------- EcGM = 0d0 SigT(:) = 0d0 Z(:) = 0d0 iblock = 3 call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOab,nVVab,ERI_MO,X1ab,Y1ab,rho1ab,X2ab,Y2ab,rho2ab) if(regularize) then call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT) call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z) else call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,EcGM,SigT) call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOab,nVVab,eHF,Om1ab,rho1ab,Om2ab,rho2ab,Z) end if iblock = 4 call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOaa,nVVaa,ERI_MO,X1aa,Y1aa,rho1aa,X2aa,Y2aa,rho2aa) if(regularize) then call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT) call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z) else call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,EcGM,SigT) call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOaa,nVVaa,eHF,Om1aa,rho1aa,Om2aa,rho2aa,Z) end if Z(:) = 1d0/(1d0 - Z(:)) !---------------------------------------------- ! Compute the exchange part of the self-energy !---------------------------------------------- call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX) !---------------------------------------------- ! Solve the quasi-particle equation !---------------------------------------------- if(linearize) then eGT(:) = eHF(:) + Z(:)*(SigX(:) + SigT(:) - Vxc(:)) else eGT(:) = eHF(:) + SigX(:) + SigT(:) - Vxc(:) end if !---------------------------------------------- ! Dump results !---------------------------------------------- ! Compute the ppRPA correlation energy ispin = 1 iblock = 3 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eGT,ERI_MO, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin)) ispin = 2 iblock = 4 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eGT,ERI_MO, & Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin)) EcRPA(1) = EcRPA(1) - EcRPA(2) EcRPA(2) = 3d0*EcRPA(2) call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA) ! Perform BSE calculation if(BSE) then call Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & ERI_MO,dipole_int,eHF,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,A3)') 'Tr@BSE@G0T0 correlation energy (singlet) =',EcBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy (triplet) =',EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 correlation energy =',EcBSE(1) + EcBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@BSE@G0T0 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 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, & nOOab,nVVab,nOOaa,nVVaa,Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa, & Om2aa,X2aa,Y2aa,rho1aa,rho2aa,ERI_MO,eHF,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,A3)') 'AC@BSE@G0T0 correlation energy (singlet) =',EcAC(1),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy (triplet) =',EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 correlation energy =',EcAC(1) + EcAC(2),' au' write(*,'(2X,A50,F20.10,A3)') 'AC@BSE@G0T0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end if if(ppBSE) then call Bethe_Salpeter_Tmatrix_pp(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,rho1ab,rho2ab,Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,rho1aa,rho2aa, & ERI_MO,dipole_int,eHF,eGT,EcppBSE) write(*,*) write(*,*)'-------------------------------------------------------------------------------' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (singlet) =',EcppBSE(1),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy (triplet) =',EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 correlation energy =',EcppBSE(1) + EcppBSE(2),' au' write(*,'(2X,A50,F20.10,A3)') 'Tr@ppBSE@G0T0 total energy =',ENuc + ERHF + EcppBSE(1) + EcppBSE(2),' au' write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if end subroutine G0T0