subroutine Bethe_Salpeter_AB_matrix_dynamic(eta,nBas,nC,nO,nV,nR,nS,lambda,eGW,OmRPA,rhO_RPA,OmBSE,Ap,Am,Bp,Bm) ! 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) :: rho_RPA(nBas,nBas,nS) double precision,intent(in) :: OmBSE ! Local variables integer :: maxS double precision :: chi_A,chi_B double precision :: chi_Ap,chi_Bp,eps_Ap,eps_Bp double precision :: chi_Am,chi_Bm,eps_Am,eps_Bm integer :: i,j,a,b,ia,jb,kc ! Output variables double precision,intent(out) :: Ap(nS,nS) double precision,intent(out) :: Am(nS,nS) double precision,intent(out) :: Bp(nS,nS) double precision,intent(out) :: Bm(nS,nS) ! Initialization Ap(:,:) = 0d0 Am(:,:) = 0d0 Bp(:,:) = 0d0 Bm(:,:) = 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_RPA(i,j,kc)*rho_RPA(a,b,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) chi_B = chi_B + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*OmRPA(kc)/(OmRPA(kc)**2 + eta**2) enddo Ap(ia,jb) = Ap(ia,jb) - 4d0*lambda*chi_A Am(ia,jb) = Am(ia,jb) - 4d0*lambda*chi_A Bp(ia,jb) = Bp(ia,jb) - 4d0*lambda*chi_B Bm(ia,jb) = Bm(ia,jb) - 4d0*lambda*chi_B chi_Ap = 0d0 chi_Am = 0d0 chi_Bp = 0d0 chi_Bm = 0d0 do kc=1,maxS eps_Ap = + OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) chi_Ap = chi_Ap + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Ap/(eps_Ap**2 + eta**2) eps_Ap = + OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) chi_Ap = chi_Ap + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Ap/(eps_Ap**2 + eta**2) eps_Am = - OmBSE - OmRPA(kc) - (eGW(a) - eGW(j)) chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Am/(eps_Am**2 + eta**2) eps_Am = - OmBSE - OmRPA(kc) - (eGW(b) - eGW(i)) chi_Am = chi_Am + rho_RPA(i,j,kc)*rho_RPA(a,b,kc)*eps_Am/(eps_Am**2 + eta**2) eps_Bp = - OmRPA(kc) - (eGW(a) - eGW(b)) chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2) eps_Bp = - OmRPA(kc) - (eGW(j) - eGW(i)) chi_Bp = chi_Bp + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bp/(eps_Bp**2 + eta**2) eps_Bm = - OmRPA(kc) - (eGW(a) - eGW(b)) chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2) eps_Bm = - OmRPA(kc) - (eGW(j) - eGW(i)) chi_Bm = chi_Bm + rho_RPA(i,b,kc)*rho_RPA(a,j,kc)*eps_Bm/(eps_Bm**2 + eta**2) enddo Ap(ia,jb) = Ap(ia,jb) - 2d0*lambda*chi_Ap Am(ia,jb) = Am(ia,jb) - 2d0*lambda*chi_Am Bp(ia,jb) = Bp(ia,jb) - 2d0*lambda*chi_Bp Bm(ia,jb) = Bm(ia,jb) - 2d0*lambda*chi_Bm enddo enddo enddo enddo end subroutine Bethe_Salpeter_AB_matrix_dynamic