subroutine GGW_ppBSE(TDA_W,TDA,dBSE,dTDA,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eW,eGW,EcBSE) ! Compute the Bethe-Salpeter excitation energies at the pp level based on a GHF reference implicit none include 'parameters.h' ! Input variables logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA double precision,intent(in) :: eta integer,intent(in) :: nOrb 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(nOrb) double precision,intent(in) :: eGW(nOrb) double precision,intent(in) :: ERI(nOrb,nOrb,nOrb,nOrb) double precision,intent(in) :: dipole_int(nOrb,nOrb,ncart) ! Local variables logical :: dRPA = .false. logical :: dRPA_W = .true. integer :: nOO integer :: nVV double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) 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 :: Bpp(:,:) double precision,allocatable :: Cpp(:,:) double precision,allocatable :: Dpp(:,:) double precision,allocatable :: Om1(:) double precision,allocatable :: X1(:,:) double precision,allocatable :: Y1(:,:) double precision,allocatable :: Om2(:) double precision,allocatable :: X2(:,:) double precision,allocatable :: Y2(:,:) double precision,allocatable :: KB_sta(:,:) double precision,allocatable :: KC_sta(:,:) double precision,allocatable :: KD_sta(:,:) ! Output variables double precision,intent(out) :: EcBSE !-----------------------! ! Compute RPA screening ! !-----------------------! allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nOrb,nOrb,nS), & Aph(nS,nS),Bph(nS,nS)) call phGLR_A(dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) if(.not.TDA_W) call phGLR_B(dRPA_W,nOrb,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phGLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) ! call phLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nS,dipole_int,OmRPA,XpY_RPA,XmY_RPA) call GGW_excitation_density(nOrb,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) deallocate(XpY_RPA,XmY_RPA,Aph,Bph) nOO = nO*(nO-1)/2 nVV = nV*(nV-1)/2 allocate(Om1(nVV),X1(nVV,nVV),Y1(nOO,nVV), & Om2(nOO),X2(nVV,nOO),Y2(nOO,nOO), & Bpp(nVV,nOO),Cpp(nVV,nVV),Dpp(nOO,nOO), & KB_sta(nVV,nOO),KC_sta(nVV,nVV),KD_sta(nOO,nOO)) ! Compute BSE excitation energies call GGW_ppBSE_static_kernel_C(eta,nOrb,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta) call GGW_ppBSE_static_kernel_D(eta,nOrb,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta) if(.not.TDA) call GGW_ppBSE_static_kernel_B(eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta) call ppGLR_C(nOrb,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp) call ppGLR_D(nOrb,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp) if(.not.TDA) call ppGLR_B(nOrb,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) Bpp(:,:) = Bpp(:,:) + KB_sta(:,:) Cpp(:,:) = Cpp(:,:) + KC_sta(:,:) Dpp(:,:) = Dpp(:,:) + KD_sta(:,:) call ppGLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE) call ppLR_transition_vectors(.true.,nOrb,nC,nO,nV,nR,nOO,nVV,dipole_int,Om1,X1,Y1,Om2,X2,Y2) !----------------------------------------------------! ! Compute the dynamical screening at the ppBSE level ! !----------------------------------------------------! if(dBSE) & call GGW_ppBSE_dynamic_perturbation(dTDA,eta,nOrb,nC,nO,nV,nR,nS,nOO,nVV,eW,eGW,ERI,dipole_int,OmRPA,rho_RPA, & Om1,X1,Y1,Om2,X2,Y2,KB_sta,KC_sta,KD_sta) !----------------! ! Upfolded ppBSE ! !----------------! ! call GGW_ppBSE_upfolded(nOrb,nC,nO,nV,nR,nS,ERI,rho_RPA,OmRPA,eGW) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) end subroutine