diff --git a/source/module_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp index ee3d6b49999..5e593fcda4e 100644 --- a/source/module_esolver/esolver_dp.cpp +++ b/source/module_esolver/esolver_dp.cpp @@ -115,7 +115,7 @@ namespace ModuleESolver } } #else - ModuleBase::WARNING_QUIT("DP_pot", "Please recompile with -D__DPMD"); + ModuleBase::WARNING_QUIT("ESolver_DP", "Please recompile with -D__DPMD"); #endif ModuleBase::timer::tick("ESolver_DP", "Run"); } @@ -197,13 +197,19 @@ namespace ModuleESolver for (int it = 0; it < ucell.ntype; ++it) { + bool consistent = false; for (int it2 = 0; it2 < ntype_dp; ++it2) { if (ucell.atom_label[it] == label[it2]) { dp_type[it] = it2; + consistent = true; } } + if (!consistent) + { + ModuleBase::WARNING_QUIT("ESolver_DP", "Unsupported atom types for the DP model"); + } } delete[] label; } @@ -219,7 +225,7 @@ namespace ModuleESolver if (!ok) { - ModuleBase::WARNING_QUIT("type_map", "can not find the DP model"); + ModuleBase::WARNING_QUIT("ESolver_DP", "can not find the DP model"); } return find_type; }