diff --git a/src/dav_general_mat/dav_ext_rout.irp.f b/src/dav_general_mat/dav_ext_rout.irp.f index 79c39b1f..a2aad413 100644 --- a/src/dav_general_mat/dav_ext_rout.irp.f +++ b/src/dav_general_mat/dav_ext_rout.irp.f @@ -434,6 +434,9 @@ subroutine hcalc_template(v,u,N_st,sze) v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate) enddo enddo + do i = 1, sze + v(i,istate) += u(i,istate) * nuclear_repulsion + enddo enddo end diff --git a/src/dav_general_mat/test_dav.irp.f b/src/dav_general_mat/test_dav.irp.f index 825cdde2..7c2b8b9d 100644 --- a/src/dav_general_mat/test_dav.irp.f +++ b/src/dav_general_mat/test_dav.irp.f @@ -31,12 +31,13 @@ subroutine routine do j = 1, sze h_mat(j,i) = H_matrix_all_dets(j,i) enddo - H_jj(i) = H_mat(i,i) + H_jj(i) = H_mat(i,i) + nuclear_repulsion + h_mat(i,i) = H_mat(i,i) + nuclear_repulsion enddo provide nthreads_davidson call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat) - print*,'energies = ',energies + nuclear_repulsion + print*,'energies = ',energies call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template) - print*,'energies = ',energies + nuclear_repulsion + print*,'energies = ',energies end