subroutine Bethe_Salpeter_dynamic_perturbation(TDA,eta,nBas,nC,nO,nV,nR,nS,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,nC,nO,nV,nR,nS double precision :: OmRPA(nS) double precision :: OmBSE(nS) double precision :: XpY(nS,nS) double precision :: XmY(nS,nS) double precision :: rho(nBas,nBas,nS) ! Local variables integer :: ia integer,parameter :: maxS = 10 double precision,allocatable :: OmDyn(:) double precision,allocatable :: X(:) double precision,allocatable :: Y(:) double precision,allocatable :: A_dyn(:,:) double precision,allocatable :: B_dyn(:,:) ! Memory allocation allocate(OmDyn(nS),X(nS),Y(nS),A_dyn(nS,nS),B_dyn(nS,nS)) write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,'(2X,A5,1X,A30,1X,A30,1X,A30)') '#','Static excitation (eV)','Dynamic correction (eV)','Dynamic excitation (eV)' write(*,*) '-----------------------------------------------------------------------------------------------------------' do ia=1,min(nS,maxS) X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:)) Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:)) call Bethe_Salpeter_A_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),A_dyn(:,:)) if(TDA) then OmDyn(ia) = dot_product(X(:),matmul(A_dyn(:,:),X(:))) else call Bethe_Salpeter_B_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,1d0,OmRPA(:),OmBSE(ia),rho(:,:,:),B_dyn(:,:)) 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 write(*,'(2X,I5,15X,F15.6,15X,F15.6,15X,F15.6)') ia,OmBSE(ia)*HaToeV,OmDyn(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV end do write(*,*) '-----------------------------------------------------------------------------------------------------------' write(*,*) end subroutine Bethe_Salpeter_dynamic_perturbation