subroutine GW_phBSE2_dynamic_kernel_A(eta,nBas,nC,nO,nV,nR,nS,eGW,W,OmBSE,KA_dyn,ZA_dyn) ! Compute the dynamic part of the Bethe-Salpeter equation matrices implicit none include 'parameters.h' ! Input variables 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) :: eta double precision,intent(in) :: W(nBas,nBas,nBas,nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: OmBSE ! Local variables double precision :: num,dem double precision :: eps integer :: i,j,a,b,ia,jb,kc,k,c,l,d ! Output variables double precision,intent(out) :: KA_dyn(nS,nS) double precision,intent(out) :: ZA_dyn(nS,nS) ! Build dynamic A matrix jb = 0 !$omp parallel do default(private) shared(KA_dyn,ZA_dyn,OmBSE,W,num,dem,eGW,nO,nBas,eta,nC,nR) do j=nC+1,nO do b=nO+1,nBas-nR jb = (b-nO) + (j-1)*(nBas-nO) ia = 0 do i=nC+1,nO do a=nO+1,nBas-nR ia = (a-nO) + (i-1)*(nBas-nO) do k=nC+1,nO do c=nO+1,nBas-nR dem = OmBSE - eGW(a) - eGW(c) + eGW(k) + eGW(j) num = 2d0*W(j,k,i,c)*W(a,c,b,k) KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2) ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 dem = OmBSE + eGW(i) - eGW(c) + eGW(k) - eGW(b) num = 2d0*W(j,c,i,k)*W(a,k,b,c) KA_dyn(ia,jb) = KA_dyn(ia,jb) - num*dem/(dem**2 + eta**2) ZA_dyn(ia,jb) = ZA_dyn(ia,jb) + num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 end do end do do c=nO+1,nBas-nR do d=nO+1,nBas-nR dem = OmBSE + eGW(i) + eGW(j) - eGW(c) - eGW(d) num = 2d0*W(a,j,c,d)*W(c,d,i,b) KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2) ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 end do end do do k=nC+1,nO do l=nC+1,nO dem = OmBSE - eGW(a) - eGW(b) + eGW(k) + eGW(l) num = 2d0*W(a,j,k,l)*W(k,l,i,b) KA_dyn(ia,jb) = KA_dyn(ia,jb) + num*dem/(dem**2 + eta**2) ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - num*(dem**2 - eta**2)/(dem**2 + eta**2)**2 end do end do end do end do end do end do !$omp end parallel do end subroutine