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[Refactor] Update init_wfc message to be user-friendly #6876

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Merged
mohanchen merged 1 commit into from
Jan 21, 2026
Merged

[Refactor] Update init_wfc message to be user-friendly #6876

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25 changes: 20 additions & 5 deletions source/source_psi/psi_init.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -44,17 +44,28 @@ void PSIInit<T, Device>::prepare_init(const int& random_seed)
if (this->init_wfc == "random")
{
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_random<T>());
GlobalV::ofs_running << "\n Using RANDOM starting wave functions for all " << PARAM.inp.nbands << " bands\n";
}
else if (this->init_wfc == "file")
{
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_file<T>());
GlobalV::ofs_running << "\n Using FILE starting wave functions\n";
}
else if ((this->init_wfc.substr(0, 6) == "atomic") && (this->ucell.natomwfc == 0))
{
ModuleBase::WARNING_QUIT("PSIInit::prepare_init",
"init_wfc = atomic requires pseudo wavefunctions, but number of atom wfc = 0. \n"
" Please use init_wfc = random or try a pseudopotential with pseudo wavefunctions.");
std::cout << " WARNING: init_wfc = " + this->init_wfc +
" requires atomic pseudo wavefunctions(PP_PSWFC),\n but none available."
" Automatically switch to random initialization." << std::endl;
GlobalV::ofs_running << "\n Using RANDOM starting wave functions for all " << PARAM.inp.nbands << " bands\n";
GlobalV::ofs_running << "\n WARNING:\n init_wfc = " + this->init_wfc + " requires atomic pseudo wavefunctions(PP_PSWFC), but none available. \n"
" Automatically switch to random initialization.\n"
" Note: Random starting wavefunctions may slow down convergence.\n"
" For faster convergence, consider using:\n"
" 1) A pseudopotential file that includes atomic wavefunctions (with PP_PSWFC), or\n"
" 2) Numerical atomic orbitals with 'init_wfc = nao' or 'nao+random' if available.\n"
<< std::endl;
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_random<T>());

}
else if (this->init_wfc == "atomic"
|| (this->init_wfc == "atomic+random" && this->ucell.natomwfc < PARAM.inp.nbands))
Expand All @@ -64,26 +75,30 @@ void PSIInit<T, Device>::prepare_init(const int& random_seed)
int nrandom = PARAM.inp.nbands - this->ucell.natomwfc;
GlobalV::ofs_running << "\n Using ATOMIC starting wave functions with " << this->ucell.natomwfc << " atomic orbitals"
<< " + " << nrandom << " random orbitals"
<< " (total " << PARAM.inp.nbands << " bands)";
<< " (total " << PARAM.inp.nbands << " bands)\n";
}
else
{
GlobalV::ofs_running << "\n Using ATOMIC starting wave functions for all " << this->ucell.natomwfc << " atomic orbitals"
<< " (covers " << PARAM.inp.nbands << " bands)";
<< " (covers " << PARAM.inp.nbands << " bands)\n";
}
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_atomic<T>());
}
else if (this->init_wfc == "atomic+random")
{
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_atomic_random<T>());
GlobalV::ofs_running << "\n Using ATOMIC+RANDOM starting wave functions with "
<< this->ucell.natomwfc << " atomic orbitals\n";
}
else if (this->init_wfc == "nao")
{
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_nao<T>());
GlobalV::ofs_running << "\n Using NAO starting wave functions\n";
}
else if (this->init_wfc == "nao+random")
{
this->psi_initer = std::unique_ptr<psi_initializer<T>>(new psi_initializer_nao_random<T>());
GlobalV::ofs_running << "\n Using NAO+RANDOM starting wave functions\n";
}
else
{
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