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Fix: check atom types consistency between STRU and DP model #2770

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Merged
dyzheng merged 2 commits into from
Aug 3, 2023
Merged

Fix: check atom types consistency between STRU and DP model #2770

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d62e4ce
Fix: check atom types cpmsostence between STRU and DP model
YuLiu98 Jul 29, 2023
7741b0f
Merge branch 'develop' of https://github.com/deepmodeling/abacus-deve…
YuLiu98 Jul 29, 2023
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10 changes: 8 additions & 2 deletions source/module_esolver/esolver_dp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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");
}
Expand Down Expand Up @@ -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;
}
Expand All @@ -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;
}
Expand Down