subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,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) :: TDA_W logical,intent(in) :: TDA logical,intent(in) :: dBSE logical,intent(in) :: dTDA logical,intent(in) :: evDyn 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 integer :: nS_aa,nS_bb,nS_sc 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 :: OmBSE_sc(:) double precision,allocatable :: XpY_BSE_sc(:,:) double precision,allocatable :: XmY_BSE_sc(:,:) integer :: nS_ab,nS_ba,nS_sf double precision,allocatable :: OmBSE_sf(:) double precision,allocatable :: XpY_BSE_sf(:,:) double precision,allocatable :: XmY_BSE_sf(:,:) ! 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 allocate(OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin)) !--------------------------! ! Spin-conserved screening ! !--------------------------! isp_W = 1 EcRPA = 0d0 ! Compute spin-conserved RPA screening call unrestricted_linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & eW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA) !----------------------------! ! Spin-conserved excitations ! !----------------------------! if(spin_conserved) then ispin = 1 EcBSE(ispin) = 0d0 allocate(OmBSE_sc(nS_sc),XpY_BSE_sc(nS_sc,nS_sc),XmY_BSE_sc(nS_sc,nS_sc)) ! Compute spin-conserved BSE excitation energies call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), & OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) call print_excitation('BSE@UGW ',5,nS_sc,OmBSE_sc) call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_aa,nS_bb,nS_sc,dipole_int_aa,dipole_int_bb, & cW,S,OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- if(dBSE) & call unrestricted_Bethe_Salpeter_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_sc,XpY_BSE_sc,XmY_BSE_sc) deallocate(OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) end if !-----------------------! ! Spin-flip excitations ! !-----------------------! if(spin_flip) then ispin = 2 EcBSE(ispin) = 0d0 ! Memory allocation allocate(OmBSE_sf(nS_sf),XpY_BSE_sf(nS_sf,nS_sf),XmY_BSE_sf(nS_sf,nS_sf)) ! Compute spin-flip BSE excitation energies call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_ab,nS_ba,nS_sf,nS_sc,1d0, & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcBSE(ispin), & OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) call print_excitation('BSE@UGW ',6,nS_sf,OmBSE_sf) call print_unrestricted_transition_vectors(ispin,nBas,nC,nO,nV,nR,nS,nS_ab,nS_ba,nS_sf,dipole_int_aa,dipole_int_bb, & cW,S,OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- if(dBSE) & call unrestricted_Bethe_Salpeter_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_sf,XpY_BSE_sf,XmY_BSE_sf) deallocate(OmBSE_sf,XpY_BSE_sf,XmY_BSE_sf) end if end subroutine unrestricted_Bethe_Salpeter