subroutine Sangalli_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,OmRPA,OmBSE,XpY,XmY,rho) ! Compute dynamical effects via perturbation theory for Sangalli's kernel implicit none include 'parameters.h' ! Input variables 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) :: 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 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 :: Ap_dyn(:,:) double precision,allocatable :: ZAp_dyn(:,:) double precision,allocatable :: Bp_dyn(:,:) double precision,allocatable :: ZBp_dyn(:,:) double precision,allocatable :: Am_dyn(:,:) double precision,allocatable :: ZAm_dyn(:,:) double precision,allocatable :: Bm_dyn(:,:) double precision,allocatable :: ZBm_dyn(:,:) ! Memory allocation allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS)) if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS)) ! Print main components of transition vectors call print_transition_vectors(nBas,nC,nO,nV,nR,nS,OmBSE,XpY,XmY) if(dTDA) then write(*,*) write(*,*) '*** dynamical TDA activated ***' write(*,*) end if gapGW = eGW(nO+1) - eGW(nO) write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) ' First-order dynamical correction to static BSE excitation energies with Sangalli kernel ' 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,:)) if(dTDA) then ! call Sangalli_A_matrix_dynamic (eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:)) ! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:)) ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) else ! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Ap_dyn(:,:)) ! call Sangalli_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Am_dyn(:,:)) ! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),Bp_dyn(:,:)) ! call Sangalli_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),Bm_dyn(:,:)) ! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZAp_dyn(:,:)) ! call Sangalli_ZA_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZAm_dyn(:,:)) ! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),+OmBSE(ia),rho(:,:,:),ZBp_dyn(:,)) ! call Sangalli_ZB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,eGW(:),OmRPA(:),-OmBSE(ia),rho(:,:,:),ZBm_dyn(:,)) ZDyn(ia) = dot_product(X(:),matmul(ZAp_dyn(:,:),X(:))) & + dot_product(Y(:),matmul(ZAm_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(ZBp_dyn(:,:),Y(:))) & + dot_product(Y(:),matmul(ZBm_dyn(:,:),X(:))) OmDyn(ia) = dot_product(X(:),matmul(Ap_dyn(:,:),X(:))) & - dot_product(Y(:),matmul(Am_dyn(:,:),Y(:))) & + dot_product(X(:),matmul(Bp_dyn(:,:),Y(:))) & - dot_product(Y(:),matmul(Bm_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) end do write(*,*) '---------------------------------------------------------------------------------------------------' write(*,*) end subroutine Sangalli_dynamic_perturbation