subroutine Bethe_Salpeter_Tmatrix_so(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,X1,Y1,Omega2,X2,Y2,rho1,rho2, & ERI,eT,eGT,EcBSE) ! Compute the Bethe-Salpeter excitation energies with the T-matrix kernel implicit none include 'parameters.h' ! Input variables 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) :: nOO integer,intent(in) :: nVV 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) :: Omega1(nVV) double precision,intent(in) :: X1(nVV,nVV) double precision,intent(in) :: Y1(nOO,nVV) double precision,intent(in) :: Omega2(nOO) double precision,intent(in) :: X2(nVV,nOO) double precision,intent(in) :: Y2(nOO,nOO) double precision,intent(in) :: rho1(nBas,nBas,nVV) double precision,intent(in) :: rho2(nBas,nBas,nOO) ! Local variables integer :: ispin double precision :: EcRPA double precision,allocatable :: TA(:,:),TB(:,:) double precision,allocatable :: OmBSE(:) double precision,allocatable :: XpY_BSE(:,:) double precision,allocatable :: XmY_BSE(:,:) ! Output variables double precision,intent(out) :: EcBSE ! Memory allocation allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS),XpY_BSE(nS,nS),XmY_BSE(nS,nS)) !------------------! ! Compute T-matrix ! !------------------! ispin = 4 call linear_response_pp(ispin,.false.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eT,ERI, & Omega1,X1,Y1,Omega2,X2,Y2,EcRPA) call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,Omega1,rho1,Omega2,rho2,TB) !------------------! ! Singlet manifold ! !------------------! ispin = 3 EcBSE = 0d0 ! Compute BSE singlet excitation energies call linear_response_BSE(ispin,.false.,.false.,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, & EcBSE,OmBSE,XpY_BSE,XmY_BSE) call print_excitation('BSE@GT ',ispin,nS,OmBSE) end subroutine Bethe_Salpeter_Tmatrix_so