subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho) ! Compute dynamical effects via perturbation theory for BSE implicit none include 'parameters.h' ! Input variables logical,intent(in) :: TDA 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) :: eGW(nBas) double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: OmBSE(nS) double precision,intent(in) :: XpY(nS,nS) double precision,intent(in) :: XmY(nS,nS) double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables logical :: TDA_dyn = .false. integer :: ia integer,parameter :: maxS = 10 double precision :: gapGW double precision,allocatable :: OmDyn(:) double precision,allocatable :: ZDyn(:) double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: A_dyn(:,:) double precision,allocatable :: B_dyn(:,:) double precision,allocatable :: ZA_dyn(:,:) double precision,allocatable :: ZB_dyn(:,:) ! Memory allocation allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),ZA_dyn(nS,nS)) if(TDA_dyn) allocate(B_dyn(nS,nS),ZB_dyn(nS,nS)) gapGW = eGW(nO+1) - eGW(nO) write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)' write(*,*) '---------------------------------------------------------------------------------------------------' do ia=1,min(nS,maxS) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) ! Resonant part of the BSE correction call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:)) ! Renormalization factor of the resonant part call Bethe_Salpeter_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZA_dyn(:,:)) ! First-order correction if(TDA_dyn) then ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) else ! Anti-resonant part of the BSE correction call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:)) ! Renormalization factor of the anti-resonant part call Bethe_Salpeter_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),OmBSE(ia),rho(:,:,:),ZB_dyn(:,:)) ZDyn(ia) = dot_product(X(:),matmul(ZA_dyn(:,:),X(:))) & - dot_product(Y(:),matmul(ZA_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(ZB_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(ZB_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) & - dot_product(Y(:),matmul(A_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(B_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(B_dyn(:,:),X(:))) end if ZDyn(ia) = 1d0/(1d0 - ZDyn(ia)) OmDyn(ia) = ZDyn(ia)*OmDyn(ia) write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia) if(OmBSE(ia) > gapGW) write(*,*) ' !!! BSE neutral excitation larger than the GW gap !!! ' end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) end subroutine Bethe_Salpeter_dynamic_perturbation