subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,OmBSE,rho,A_dyn,B_dyn) ! Compute the dynamic part of the Bethe-Salpeter equation matrices implicit none include 'parameters.h' ! Input variables integer,intent(in) :: nBas,nC,nO,nV,nR,nS double precision,intent(in) :: eta double precision,intent(in) :: lambda double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: OmRPA(nS) double precision,intent(in) :: OmBSE double precision,intent(in) :: rho(nBas,nBas,nS) ! Local variables integer :: maxS double precision :: chi_A,chi_B,eps,eps_A,eps_B integer :: i,j,a,b,ia,jb,kc ! Output variables double precision,intent(out) :: A_dyn(nS,nS) double precision,intent(out) :: B_dyn(nS,nS) ! Initialization A_dyn(:,:) = 0d0 B_dyn(:,:) = 0d0 ! Number of poles taken into account maxS = nS ! Build dynamic A matrix ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = ia + 1 jb = 0 do j=nC+1,nO do b=nO+1,nBas-nR jb = jb + 1 chi_A = 0d0 chi_B = 0d0 do kc=1,maxS chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) enddo A_dyn(ia,jb) = A_dyn(ia,jb) - 4d0*lambda*chi_A B_dyn(ia,jb) = B_dyn(ia,jb) - 4d0*lambda*chi_B chi_A = 0d0 chi_B = 0d0 do kc=1,maxS eps_A = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2) eps_A = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) chi_A = chi_A + rho(i,j,kc)*rho(a,b,kc)*eps_A/(eps_A**2 + eta**2) eps_B = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(b)) chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2) eps_B = + OmBSE - OmRPA(kc) - (eGW(j) - eGW(i)) chi_B = chi_B + rho(i,b,kc)*rho(a,j,kc)*eps_B/(eps_B**2 + eta**2) enddo A_dyn(ia,jb) = A_dyn(ia,jb) - 2d0*lambda*chi_A B_dyn(ia,jb) = B_dyn(ia,jb) - 2d0*lambda*chi_B enddo enddo enddo enddo end subroutine Bethe_Salpeter_AB_matrix_dynamic