subroutine unrestricted_Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,spin_conserved,spin_flip,eta, & nBas,nC,nO,nV,nR,nS,ERI_aaaa,ERI_aabb,ERI_bbbb,eW,eGW,EcRPA,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) :: 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) ! Local variables integer :: ispin integer :: isp_W integer :: nS_aa,nS_bb,nS_sc integer :: nS_ab,nS_ba,nS_sf double precision,allocatable :: OmRPA_sc(:) double precision,allocatable :: XpY_RPA_sc(:,:) double precision,allocatable :: XmY_RPA_sc(:,:) double precision,allocatable :: rho_RPA_sc(:,:,:,:) double precision,allocatable :: OmBSE_sc(:) double precision,allocatable :: XpY_BSE_sc(:,:) double precision,allocatable :: XmY_BSE_sc(:,:) ! Output variables double precision,intent(out) :: EcRPA(nspin) double precision,intent(out) :: EcBSE(nspin) !----------------------------! ! Spin-conserved excitations ! !----------------------------! if(spin_conserved) then ispin = 1 isp_W = 1 EcBSE(ispin) = 0d0 ! Memory allocation nS_aa = nS(1) nS_bb = nS(2) nS_sc = nS_aa + nS_bb allocate(OmRPA_sc(nS_sc),XpY_RPA_sc(nS_sc,nS_sc),XmY_RPA_sc(nS_sc,nS_sc),rho_RPA_sc(nBas,nBas,nS_sc,nspin)) allocate(OmBSE_sc(nS_sc),XpY_BSE_sc(nS_sc,nS_sc),XmY_BSE_sc(nS_sc,nS_sc)) ! 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,1d0, & eW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA_sc,EcRPA(ispin),OmRPA_sc,XpY_RPA_sc,XmY_RPA_sc) call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA_sc,rho_RPA_sc) ! Compute spin-conserved BSE excitation energies OmBSE_sc(:) = OmRPA_sc(:) call unrestricted_linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,1d0, & eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,rho_RPA_sc,EcBSE(ispin),OmBSE_sc,XpY_BSE_sc,XmY_BSE_sc) call print_excitation('BSE@UG0W0',5,nS_sc,OmBSE_sc) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- ! if(dBSE) then ! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) ! ! if(evDyn) then ! ! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & ! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) ! else ! ! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW(:),OmRPA(:,ispin),OmBSE(:,ispin), & ! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) ! end if ! end if end if !-----------------------! ! Spin-flip excitations ! !-----------------------! !if(spin_flip) then ! ispin = 2 ! isp_W = 1 ! EcBSE(ispin) = 0d0 ! ! Compute (singlet) RPA screening ! call linear_response(isp_W,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eW,ERI, & ! rho_RPA(:,:,:,ispin),EcRPA(ispin),OmRPA(:,ispin),XpY_RPA(:,:,ispin),XmY_RPA(:,:,ispin)) ! call excitation_density(nBas,nC,nO,nR,nS,ERI,XpY_RPA(:,:,ispin),rho_RPA(:,:,:,ispin)) ! ! Compute BSE excitation energies ! OmBSE(:,ispin) = OmRPA(:,ispin) ! call linear_response(ispin,.true.,TDA,.true.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI, & ! rho_RPA(:,:,:,ispin),EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin)) ! call print_excitation('BSE ',ispin,nS,OmBSE(:,ispin)) !------------------------------------------------- ! Compute the dynamical screening at the BSE level !------------------------------------------------- ! if(dBSE) then ! ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized) ! if(evDyn) then ! ! call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), & ! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) ! else ! ! call Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA(:,ispin),OmBSE(:,ispin), & ! XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin),rho_RPA(:,:,:,ispin)) ! end if ! end if ! end if end subroutine unrestricted_Bethe_Salpeter