subroutine UGW_phBSE(exchange_kernel,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,nBas,nC,nO,nV,nR,nS, & S,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb,cW,eW,eGW,EcBSE) ! Compute the Bethe-Salpeter excitation energies implicit none include 'parameters.h' ! Input variables logical,intent(in) :: exchange_kernel logical,intent(in) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: spin_conserved logical,intent(in) :: spin_flip double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC(nspin) integer,intent(in) :: nO(nspin) integer,intent(in) :: nV(nspin) integer,intent(in) :: nR(nspin) integer,intent(in) :: nS(nspin) double precision,intent(in) :: S(nBas,nBas) double precision,intent(in) :: cW(nBas,nBas,nspin) double precision,intent(in) :: eW(nBas,nspin) double precision,intent(in) :: eGW(nBas,nspin) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) double precision,intent(in) :: dipole_int_aa(nBas,nBas,ncart) double precision,intent(in) :: dipole_int_bb(nBas,nBas,ncart) ! Local variables integer :: ispin integer :: isp_W logical :: dRPA = .false. logical :: dRPA_W = .true. double precision,allocatable :: Aph(:,:) double precision,allocatable :: Bph(:,:) double precision,allocatable :: KA(:,:) double precision,allocatable :: KB(:,:) double precision :: EcRPA double precision,allocatable :: OmRPA(:) double precision,allocatable :: XpY_RPA(:,:) double precision,allocatable :: XmY_RPA(:,:) double precision,allocatable :: rho_RPA(:,:,:,:) integer :: nS_aa,nS_bb,nS_sc integer :: nS_ab,nS_ba,nS_sf double precision,allocatable :: OmBSE(:) double precision,allocatable :: XpY_BSE(:,:) double precision,allocatable :: XmY_BSE(:,:) ! Output variables double precision,intent(out) :: EcBSE(nspin) ! Memory allocation nS_aa = nS(1) nS_bb = nS(2) nS_sc = nS_aa + nS_bb nS_ab = (nO(1) - nC(1))*(nV(2) - nR(2)) nS_ba = (nO(2) - nC(2))*(nV(1) - nR(1)) nS_sf = nS_ab + nS_ba ! TDA if(TDA) then write(*,*) 'Tamm-Dancoff approximation activated in phBSE!' write(*,*) end if ! Initialization EcBSE(:) = 0d0 !--------------------------! ! Spin-conserved screening ! !--------------------------! isp_W = 1 ! Compute spin-conserved RPA screening allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc)) allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) call phULR_A(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) if(.not.TDA_W) call phULR_B(isp_W,dRPA_W,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) call phULR(TDA_W,nS_aa,nS_bb,nS_sc,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call UGW_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) deallocate(Aph,Bph) !----------------------------! ! Spin-conserved excitations ! !----------------------------! if(spin_conserved) then ispin = 1 allocate(Aph(nS_sc,nS_sc),Bph(nS_sc,nS_sc),KA(nS_sc,nS_sc),KB(nS_sc,nS_sc)) allocate(OmBSE(nS_sc),XpY_BSE(nS_sc,nS_sc),XmY_BSE(nS_sc,nS_sc)) ! Compute spin-conserved BSE excitation energies call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KA) if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0,OmRPA,rho_RPA,KB) Aph(:,:) = Aph(:,:) + KA(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GW@UHF','spin-conserved',nS_sc,OmBSE) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & cW,S,OmBSE,XpY_BSE,XmY_BSE) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- if(dBSE) & call UGW_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,nS_sc, & eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE) deallocate(Aph,Bph,KA,KB) deallocate(OmBSE,XpY_BSE,XmY_BSE) end if !-----------------------! ! Spin-flip excitations ! !-----------------------! if(spin_flip) then ispin = 2 allocate(Aph(nS_sf,nS_sf),Bph(nS_sf,nS_sf),KA(nS_sf,nS_sf),KB(nS_sf,nS_sf)) allocate(OmBSE(nS_sf),XpY_BSE(nS_sf,nS_sf),XmY_BSE(nS_sf,nS_sf)) ! Compute spin-conserved BSE excitation energies call phULR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Aph) if(.not.TDA) call phULR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sf,1d0,ERI_aaaa,ERI_aabb,ERI_bbbb,Bph) call UGW_phBSE_static_kernel_A(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sf,1d0,OmRPA,rho_RPA,KA) if(.not.TDA) call UGW_phBSE_static_kernel_B(ispin,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sf,1d0,OmRPA,rho_RPA,KB) Aph(:,:) = Aph(:,:) + KA(:,:) if(.not.TDA) Bph(:,:) = Bph(:,:) + KB(:,:) call phULR(TDA,nS_aa,nS_bb,nS_sc,Aph,Bph,EcBSE(ispin),OmBSE,XpY_BSE,XmY_BSE) call print_excitation_energies('phBSE@GW@UHF','spin-flip',nS_sf,OmBSE) call phULR_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & cW,S,OmBSE,XpY_BSE,XmY_BSE) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- if(dBSE) & call UGW_phBSE_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,nS_sc, & eW,eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, & OmRPA,rho_RPA,OmBSE,XpY_BSE,XmY_BSE) deallocate(Aph,Bph,KA,KB) deallocate(OmBSE,XpY_BSE,XmY_BSE) end if ! Scale properly correlation energy if exchange is included in interaction kernel if(exchange_kernel) then EcBSE(:) = 0.5d0*EcBSE(:) else EcBSE(2) = 0.0d0 end if end subroutine