subroutine GW_phBSE_dynamic_perturbation(dophBSE2,dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,eGW,ERI,dipole_int, & OmRPA,rho_RPA,OmBSE,XpY,XmY,KA_sta,KB_sta) ! Compute dynamical effects via perturbation theory for BSE implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dophBSE2 logical,intent(in) :: dTDA 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) :: ERI(nBas,nBas,nBas,nBas) double precision,intent(in) :: eW(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: dipole_int(nBas,nBas,ncart) double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: rho_RPA(nBas,nBas,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) :: KA_sta(nS,nS) double precision,intent(in) :: KB_sta(nS,nS) ! Local variables integer :: ia integer :: maxS = 10 double precision :: gapGW double precision,allocatable :: OmDyn(:) double precision,allocatable :: ZDyn(:) double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: KAp_dyn(:,:) double precision,allocatable :: KAm_dyn(:,:) double precision,allocatable :: ZAp_dyn(:,:) double precision,allocatable :: ZAm_dyn(:,:) double precision,allocatable :: KB_dyn(:,:) double precision,allocatable :: W(:,:,:,:) ! Memory allocation allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),KAp_dyn(nS,nS),ZAp_dyn(nS,nS), & KAm_dyn(nS,nS),ZAm_dyn(nS,nS),KB_dyn(nS,nS)) if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' write(*,*) end if if(dophBSE2) then write(*,*) write(*,*) '*** Second-order BSE dynamic kernel activated! ***' write(*,*) allocate(W(nBas,nBas,nBas,nBas)) call static_kernel_W(eta,nBas,nC,nO,nV,nR,nS,1d0,ERI,OmRPA,rho_RPA,W) end if gapGW = eGW(nO+1) - eGW(nO) write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static Bethe-Salpeter excitation energies ' write(*,*) '---------------------------------------------------------------------------------------------------' write(*,'(A57,F10.6,A3)') ' BSE neutral excitation must be lower than the GW gap = ',gapGW*HaToeV,' eV' 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 for dynamical TDA call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,+OmBSE(ia),KAp_dyn,ZAp_dyn) if(dophBSE2) call GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE(ia),KAp_dyn,ZAp_dyn) if(dTDA) then ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X)) else ! Resonant and anti-resonant part of the BSE correction call GW_phBSE_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,-OmBSE(ia),KAm_dyn,ZAm_dyn) call GW_phBSE_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,OmRPA,rho_RPA,KB_dyn) if(dophBSE2) call GW_phBSE2_dynamic_kernel_B(eta,nBas,nC,nO,nV,nR,nS,eGW,W,KB_dyn) ! Renormalization factor of the resonant and anti-resonant parts ZDyn(ia) = dot_product(X,matmul(ZAp_dyn,X)) & + dot_product(Y,matmul(ZAm_dyn,Y)) OmDyn(ia) = dot_product(X,matmul(KAp_dyn - KA_sta,X)) & - dot_product(Y,matmul(KAm_dyn - KA_sta,Y)) & + dot_product(X,matmul(KB_dyn - KB_sta,Y)) & - dot_product(Y,matmul(KB_dyn - KB_sta,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) end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) end subroutine