diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp index 83f7987dd7..1acc44d06e 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp @@ -236,6 +236,7 @@ void Force_LCAO::ftable(const bool isforce, PulayForceStress::cal_pulay_fs(ftvnl_dphi, stvnl_dphi, *dm, ucell, pv, dHx, dHxy, isforce, isstress); // vl_dphi + bool reset_dm_to_gint = PARAM.inp.calculation != "nscf" ? false : true; PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, @@ -244,7 +245,7 @@ void Force_LCAO::ftable(const bool isforce, gint, isforce, isstress, - false /*reset dm to gint*/); + reset_dm_to_gint); #ifdef __DEEPKS const std::vector>& dm_gamma = dm->get_DMK_vector(); diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp index 7739a02338..749f877c1c 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp @@ -331,6 +331,7 @@ void Force_LCAO>::ftable(const bool isforce, // doing on the real space grid. // vl_dphi + bool reset_dm_to_gint = PARAM.inp.calculation != "nscf" ? false : true; PulayForceStress::cal_pulay_fs(fvl_dphi, svl_dphi, *dm, @@ -339,7 +340,7 @@ void Force_LCAO>::ftable(const bool isforce, gint, isforce, isstress, - false /*reset dm to gint*/); + reset_dm_to_gint /*reset dm to gint*/); #ifdef __DEEPKS if (PARAM.inp.deepks_scf)