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Fix: enhance several warning messages #6908

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Merged
mohanchen merged 3 commits into from
Jan 26, 2026
Merged

Fix: enhance several warning messages #6908

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6323d61
Fix: Add override to Pot_ML_EXX::cal_v_eff to avoid compilation warning.
sunliang98 Jan 26, 2026
21810de
Fix: Provide a clearer, friendlier error when ML KEDF is used without…
sunliang98 Jan 26, 2026
83bc04a
Fix: Add validation for out_elf and spin=4 combo.
sunliang98 Jan 26, 2026
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2 changes: 1 addition & 1 deletion source/source_estate/module_pot/pot_ml_exx.h
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Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,7 @@ class PotML_EXX : public PotBase
}
~PotML_EXX() {};

void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff)
void cal_v_eff(const Charge*const chg, const UnitCell*const ucell, ModuleBase::matrix& v_eff) override
{
if (PARAM.inp.of_ml_local_test) this->ml_exx.localTest(chg->rho, this->rho_basis_);
this->ml_exx.ml_potential(chg->rho, this->rho_basis_, v_eff);
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3 changes: 2 additions & 1 deletion source/source_io/read_input_item_ofdft.cpp
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Expand Up @@ -14,7 +14,8 @@ void ReadInput::item_ofdft()
#ifndef __MLALGO
if (para.input.of_kinetic == "ml" || para.input.of_kinetic == "mpn" || para.input.of_kinetic == "cpn5")
{
ModuleBase::WARNING_QUIT("ReadInput", "ML KEDF is not supported.");
ModuleBase::WARNING_QUIT("ReadInput", "Error: ML KEDF requires ENABLE_MLALGO option.\n "
"Please enable ENABLE_MLALGO during compilation to use this feature.");
}
#endif
if (para.input.of_kinetic != "tf" && para.input.of_kinetic != "vw" && para.input.of_kinetic != "wt"
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4 changes: 4 additions & 0 deletions source/source_io/read_input_item_output.cpp
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Expand Up @@ -564,6 +564,10 @@ void ReadInput::item_output()
{
ModuleBase::WARNING_QUIT("ReadInput", "ELF is only aviailable for ksdft and ofdft");
}
if (para.input.out_elf[0] > 0 && para.input.nspin == 4)
{
ModuleBase::WARNING_QUIT("ReadInput", "ELF is not aviailable for nspin = 4");
}
};
sync_intvec(input.out_elf, 2, 0);
this->add_item(item);
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