diff --git a/org/qmckl_local_energy.org b/org/qmckl_local_energy.org index 8c11315..7076b31 100644 --- a/org/qmckl_local_energy.org +++ b/org/qmckl_local_energy.org @@ -1558,11 +1558,14 @@ integer function qmckl_compute_drift_vector_f(context, walk_num, & do imo = 1, beta_num do ielec = 1, beta_num mo_id = mo_index_beta(imo, iwalk, idet) - r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & + r_drift(1,alpha_num + ielec,iwalk) = r_drift(1,alpha_num + ielec,iwalk) + & + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & mo_vgl(mo_id, alpha_num + ielec, 2) - r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & + r_drift(2,alpha_num + ielec,iwalk) = r_drift(2,alpha_num + ielec,iwalk) + & + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & mo_vgl(mo_id, alpha_num + ielec, 3) - r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & + r_drift(3,alpha_num + ielec,iwalk) = r_drift(3,alpha_num + ielec,iwalk) + & + 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * & mo_vgl(mo_id, alpha_num + ielec, 4) end do end do