subroutine ACFDT_Tmatrix(exchange_kernel,doXBS,dRPA,TDA_T,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS, & ERI,eT,eGT,EcAC) ! Compute the correlation energy via the adiabatic connection fluctuation dissipation theorem for the T-matrix implicit none include 'parameters.h' include 'quadrature.h' ! Input variables logical,intent(in) :: doXBS logical,intent(in) :: exchange_kernel logical,intent(in) :: dRPA logical,intent(in) :: TDA_T logical,intent(in) :: TDA logical,intent(in) :: BSE logical,intent(in) :: singlet logical,intent(in) :: triplet double precision,intent(in) :: eta 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) :: eT(nBas) double precision,intent(in) :: eGT(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables integer :: ispin integer :: isp_T integer :: iblock integer :: iAC double precision :: lambda double precision,allocatable :: Ec(:,:) integer :: nOOs,nOOt integer :: nVVs,nVVt double precision :: EcRPA(nspin) double precision,allocatable :: TA(:,:) double precision,allocatable :: TB(:,:) double precision,allocatable :: Omega(:,:) double precision,allocatable :: XpY(:,:,:) double precision,allocatable :: XmY(:,:,:) double precision,allocatable :: Omega1s(:),Omega1t(:) double precision,allocatable :: X1s(:,:),X1t(:,:) double precision,allocatable :: Y1s(:,:),Y1t(:,:) double precision,allocatable :: rho1s(:,:,:),rho1t(:,:,:) double precision,allocatable :: Omega2s(:),Omega2t(:) double precision,allocatable :: X2s(:,:),X2t(:,:) double precision,allocatable :: Y2s(:,:),Y2t(:,:) double precision,allocatable :: rho2s(:,:,:),rho2t(:,:,:) ! Output variables double precision,intent(out) :: EcAC(nspin) ! Useful quantities nOOs = nO*nO nVVs = nV*nV nOOt = nO*(nO-1)/2 nVVt = nV*(nV-1)/2 ! Memory allocation allocate(Omega1s(nVVs),X1s(nVVs,nVVs),Y1s(nOOs,nVVs), & Omega2s(nOOs),X2s(nVVs,nOOs),Y2s(nOOs,nOOs), & rho1s(nBas,nBas,nVVs),rho2s(nBas,nBas,nOOs), & Omega1t(nVVt),X1t(nVVt,nVVt),Y1t(nOOt,nVVt), & Omega2t(nOOt),X2t(nVVt,nOOt),Y2t(nOOt,nOOt), & rho1t(nBas,nBas,nVVt),rho2t(nBas,nBas,nOOt)) allocate(TA(nS,nS),TB(nS,nS),Omega(nS,nspin),XpY(nS,nS,nspin),XmY(nS,nS,nspin)) allocate(Ec(nAC,nspin)) ! Antisymmetrized kernel version if(exchange_kernel) then write(*,*) write(*,*) '*** Exchange kernel version ***' write(*,*) end if EcAC(:) = 0d0 Ec(:,:) = 0d0 ! Singlet manifold if(singlet) then ispin = 1 write(*,*) '--------------' write(*,*) 'Singlet states' write(*,*) '--------------' write(*,*) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)' write(*,*) '-----------------------------------------------------------------------------------' do iAC=1,nAC lambda = rAC(iAC) ! Initialize T matrix TA(:,:) = 0d0 TB(:,:) = 0d0 if(doXBS) then isp_T = 1 iblock = 3 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) isp_T = 2 iblock = 4 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) end if call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) end do EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin)) if(exchange_kernel) EcAC(ispin) = 0.5d0*EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,*) end if ! Triplet manifold if(triplet) then ispin = 2 write(*,*) '--------------' write(*,*) 'Triplet states' write(*,*) '--------------' write(*,*) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A15,1X,A30,1X,A30)') 'lambda','Ec(lambda)','Tr(K x P_lambda)' write(*,*) '-----------------------------------------------------------------------------------' do iAC=1,nAC lambda = rAC(iAC) ! Initialize T matrix TA(:,:) = 0d0 TB(:,:) = 0d0 if(doXBS) then isp_T = 1 iblock = 3 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,lambda,eT,ERI, & Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(isp_T)) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TA) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,lambda,ERI,Omega1s,rho1s,Omega2s,rho2s,TB) isp_T = 2 iblock = 4 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,lambda,eT,ERI, & Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(isp_T)) call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TA) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,lambda,ERI,Omega1t,rho1t,Omega2t,rho2t,TB) end if call linear_response_BSE(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda,eGT,ERI,TA,TB, & EcAC(ispin),Omega(:,ispin),XpY(:,:,ispin),XmY(:,:,ispin)) call ACFDT_correlation_energy(ispin,exchange_kernel,nBas,nC,nO,nV,nR,nS,ERI,XpY(:,:,ispin),XmY(:,:,ispin),Ec(iAC,ispin)) write(*,'(2X,F15.6,1X,F30.15,1X,F30.15)') lambda,EcAC(ispin),Ec(iAC,ispin) end do EcAC(ispin) = 0.5d0*dot_product(wAC,Ec(:,ispin)) if(exchange_kernel) EcAC(ispin) = 1.5d0*EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,'(2X,A50,1X,F15.6)') ' Ec(AC) via Gauss-Legendre quadrature:',EcAC(ispin) write(*,*) '-----------------------------------------------------------------------------------' write(*,*) end if end subroutine ACFDT_Tmatrix