subroutine Bethe_Salpeter(TDA_W,TDA,singlet_manifold,triplet_manifold,eta, & nBas,nC,nO,nV,nR,nS,ERI,eW,eGW,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,EcRPA,EcBSE) ! Compute the Bethe-Salpeter excitation energies implicit none include 'parameters.h' ! Input variables logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: singlet_manifold logical,intent(in) :: triplet_manifold double precision,intent(in) :: eta integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: eW(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision :: OmRPA(nS,nspin) double precision :: XpY_RPA(nS,nS,nspin) double precision :: XmY_RPA(nS,nS,nspin) double precision :: rho_RPA(nBas,nBas,nS,nspin) ! Local variables logical :: evDyn = .false. logical :: W_BSE = .false. integer :: ispin double precision,allocatable :: OmBSE(:,:) double precision,allocatable :: XpY_BSE(:,:,:) double precision,allocatable :: XmY_BSE(:,:,:) double precision,allocatable :: rho_BSE(:,:,:,:) ! Output variables double precision,intent(out) :: EcRPA(nspin) double precision,intent(out) :: EcBSE(nspin) ! Memory allocation allocate(OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin)) if(W_BSE) allocate(rho_BSE(nBas,nBas,nS,nspin)) !------------------- ! Singlet manifold !------------------- if(singlet_manifold) then ispin = 1 EcBSE(ispin) = 0d0 ! Compute (singlet) RPA screening call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin)) ! Compute BSE excitation energies OmBSE(:,ispin) = OmRPA(:,ispin) call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin)) ! Compute the dynamical screening at the BSE level if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin)) ! Compute dynamic correction for BSE via perturbation theory if(evDyn) then call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) else if(W_BSE) then call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin)) else call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) end if end if end if !------------------- ! Triplet manifold !------------------- if(triplet_manifold) then ispin = 2 EcBSE(ispin) = 0d0 ! Compute (singlet) RPA screening call linear_response(1,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin)) ! Compute BSE excitation energies OmBSE(:,ispin) = OmRPA(:,ispin) call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin)) ! Compute the dynamical screening at the BSE level if(W_BSE) call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin)) ! Compute dynamic correction for BSE via perturbation theory if(evDyn) then call Bethe_Salpeter_dynamic_perturbation_iterative(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) else if(W_BSE) then call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_BSE(:,:,:,ispin)) else call Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) end if end if end if end subroutine Bethe_Salpeter