subroutine 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,dipole_int,eT,eGT,EcBSE) ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel implicit none include 'parameters.h' ! Input variables 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 integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS integer,intent(in) :: nOOab integer,intent(in) :: nOOaa integer,intent(in) :: nVVab integer,intent(in) :: nVVaa double precision,intent(in) :: eT(nBas) double precision,intent(in) :: eGT(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: Om1ab(nVVab) double precision,intent(in) :: X1ab(nVVab,nVVab) double precision,intent(in) :: Y1ab(nOOab,nVVab) double precision,intent(in) :: Om2ab(nOOab) double precision,intent(in) :: X2ab(nVVab,nOOab) double precision,intent(in) :: Y2ab(nOOab,nOOab) double precision,intent(in) :: rho1ab(nBas,nBas,nVVab) double precision,intent(in) :: rho2ab(nBas,nBas,nOOab) double precision,intent(in) :: Om1aa(nVVaa) double precision,intent(in) :: X1aa(nVVaa,nVVaa) double precision,intent(in) :: Y1aa(nOOaa,nVVaa) double precision,intent(in) :: Om2aa(nOOaa) double precision,intent(in) :: X2aa(nVVaa,nOOaa) double precision,intent(in) :: Y2aa(nOOaa,nOOaa) double precision,intent(in) :: rho1aa(nBas,nBas,nVVaa) double precision,intent(in) :: rho2aa(nBas,nBas,nOOaa) ! Local variables integer :: ispin integer :: iblock double precision :: EcRPA(nspin) double precision,allocatable :: TAab(:,:),TBab(:,:) double precision,allocatable :: TAaa(:,:),TBaa(:,:) double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: XpY_BSE(:,:,:) double precision,allocatable :: XmY_BSE(:,:,:) ! Output variables double precision,intent(out) :: EcBSE(nspin) ! Memory allocation allocate(TAab(nS,nS),TBab(nS,nS),TAaa(nS,nS),TBaa(nS,nS), & OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) !---------------------------------------! ! Compute T-matrix for alpha-beta block ! !---------------------------------------! ispin = 1 iblock = 3 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOab,nVVab,1d0,eT,ERI, & Om1ab,X1ab,Y1ab,Om2ab,X2ab,Y2ab,EcRPA(ispin)) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TAab) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,1d0,Om1ab,rho1ab,Om2ab,rho2ab,TBab) !----------------------------------------! ! Compute T-matrix for alpha-alpha block ! !----------------------------------------! ispin = 2 iblock = 4 call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOaa,nVVaa,1d0,eT,ERI, & Om1aa,X1aa,Y1aa,Om2aa,X2aa,Y2aa,EcRPA(ispin)) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TAaa) if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOaa,nVVaa,1d0,Om1aa,rho1aa,Om2aa,rho2aa,TBaa) !------------------! ! Singlet manifold ! !------------------! if(singlet) then ispin = 1 EcBSE(ispin) = 0d0 ! Compute BSE singlet excitation energies call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAab+TAaa,TBab+TBaa, & EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) if(dBSE) then ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) if(evDyn) then print*, ' Iterative dynamical correction for BSE@GT NYI' ! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, & ! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) else call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, & dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),TAab,TAaa) end if end if end if !------------------! ! Triplet manifold ! !------------------! if(triplet) then ispin = 2 EcBSE(ispin) = 0d0 ! Compute BSE triplet excitation energies call linear_response_BSE(ispin,.false.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAaa-TAab,TBaa-TBab, & EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE@GT ',ispin,nS,OmBSE(:,ispin)) call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) if(dBSE) then ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) if(evDyn) then print*, ' Iterative dynamical correction for BSE@GT NYI' ! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, & ! OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) else call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOab,nVVab,nOOaa,nVVaa, & Om1ab,Om2ab,Om1aa,Om2aa,rho1ab,rho2ab,rho1aa,rho2aa,eT,eGT, & dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),TAab,TAaa) end if end if end if end subroutine Bethe_Salpeter_Tmatrix