subroutine GW_ppBSE(TDA_W,TDA,dBSE,dTDA,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) :: dBSE logical,intent(in) :: dTDA 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 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(nspin) !--------------------------------- ! Compute (singlet) RPA screening !--------------------------------- isp_W = 1 EcRPA = 0d0 allocate(OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), & Aph(nS,nS),Bph(nS,nS)) call phLR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI,Aph) if(.not.TDA_W) call phLR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS,1d0,ERI,Bph) call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call GW_excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA,rho_RPA) deallocate(XpY_RPA,XmY_RPA,Aph,Bph) !------------------- ! Singlet manifold !------------------- if(singlet) then write(*,*) '****************' write(*,*) '*** Singlets ***' write(*,*) '****************' write(*,*) ispin = 1 EcBSE(ispin) = 0d0 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 if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta) call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta) call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp) Bpp(:,:) = Bpp(:,:) + KB_sta(:,:) Cpp(:,:) = Cpp(:,:) + KC_sta(:,:) Dpp(:,:) = Dpp(:,:) + KD_sta(:,:) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin)) call ppLR_transition_vectors(.true.,nBas,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 GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,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) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) end if !------------------- ! Triplet manifold !------------------- if(triplet) then write(*,*) '****************' write(*,*) '*** Triplets ***' write(*,*) '****************' write(*,*) ispin = 2 EcBSE(ispin) = 0d0 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 if(.not.TDA) call GW_ppBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,ERI,OmRPA,rho_RPA,KB_sta) call GW_ppBSE_static_kernel_C(ispin,eta,nBas,nC,nO,nV,nR,nS,nVV,1d0,ERI,OmRPA,rho_RPA,KC_sta) call GW_ppBSE_static_kernel_D(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,1d0,ERI,OmRPA,rho_RPA,KD_sta) if(.not.TDA) call ppLR_B(ispin,nBas,nC,nO,nV,nR,nOO,nVV,1d0,ERI,Bpp) call ppLR_C(ispin,nBas,nC,nO,nV,nR,nVV,1d0,eGW,ERI,Cpp) call ppLR_D(ispin,nBas,nC,nO,nV,nR,nOO,1d0,eGW,ERI,Dpp) Bpp(:,:) = Bpp(:,:) + KB_sta(:,:) Cpp(:,:) = Cpp(:,:) + KC_sta(:,:) Dpp(:,:) = Dpp(:,:) + KD_sta(:,:) call ppLR(TDA,nOO,nVV,Bpp,Cpp,Dpp,Om1,X1,Y1,Om2,X2,Y2,EcBSE(ispin)) call ppLR_transition_vectors(.false.,nBas,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 GW_ppBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,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) deallocate(Om1,X1,Y1,Om2,X2,Y2,Bpp,Cpp,Dpp,KB_sta,KC_sta,KD_sta) end if end subroutine