subroutine Bethe_Salpeter_pp_so(TDA_W,TDA,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) ! Compute the Bethe-Salpeter excitation energies at the pp level implicit none include 'parameters.h' ! Input variables logical,intent(in) :: TDA_W logical,intent(in) :: TDA 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) :: eW(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) ! Local variables integer :: ispin integer :: isp_W integer :: nOO integer :: nVV double precision :: EcRPA double precision,allocatable :: OmRPA(:) double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: rho_RPA(:,:,:) double precision,allocatable :: Omega1(:) double precision,allocatable :: X1(:,:) double precision,allocatable :: Y1(:,:) double precision,allocatable :: Omega2(:) double precision,allocatable :: X2(:,:) double precision,allocatable :: Y2(:,:) double precision,allocatable :: WB(:,:) double precision,allocatable :: WC(:,:) double precision,allocatable :: WD(:,:) ! Output variables double precision,intent(out) :: EcBSE(nspin) !--------------------------------- ! Compute RPA screening !--------------------------------- isp_W = 3 EcRPA = 0d0 ! Memory allocation allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS)) call linear_response(isp_W,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & EcRPA,OmRPA,XpY_RPA,XmY_RPA) call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) write(*,*) '****************' write(*,*) '*** SpinOrbs ***' write(*,*) '****************' write(*,*) ispin = 1 EcBSE(:) = 0d0 nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 allocate(Omega1(nVV),X1(nVV,nVV),Y1(nOO,nVV), & Omega2(nOO),X2(nVV,nOO),Y2(nOO,nOO), & WB(nVV,nOO),WC(nVV,nVV),WD(nOO,nOO)) if(.not.TDA) call static_screening_WB_pp(4,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WB) call static_screening_WC_pp(4,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WC) call static_screening_WD_pp(4,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,WD) ! Compute BSE excitation energies call linear_response_pp_BSE(4,TDA,.true.,nBas,nC,nO,nV,nR,nOO,nVV,1d0,eGW,ERI,WB,WC,WD, & Omega1,X1,Y1,Omega2,X2,Y2,EcBSE(ispin)) call print_excitation('pp-BSE (N+2)',isp_W,nVV,Omega1) call print_excitation('pp-BSE (N-2)',isp_W,nOO,Omega2) end subroutine Bethe_Salpeter_pp_so