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Refactor: Replace goto with while loop in occupy.cpp #6919

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Merged
mohanchen merged 2 commits into from
Jan 28, 2026
Merged

Refactor: Replace goto with while loop in occupy.cpp #6919

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6649d14
Replace goto with while loop in occupy.cpp
Cstandardlib Jan 27, 2026
ba1b8fc
Merge branch 'develop' into refactor/goto
Cstandardlib Jan 27, 2026
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62 changes: 33 additions & 29 deletions source/source_estate/occupy.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -318,36 +318,40 @@ void Occupy::efermig(const ModuleBase::matrix& ekb,
//=================
// call sumkg
int changetime = 0;
sumkg:

const double sumkup = Occupy::sumkg(ekb, nband, nks, wk, smearing_sigma, ngauss, eup, is, isk);
const double sumklw = Occupy::sumkg(ekb, nband, nks, wk, smearing_sigma, ngauss, elw, is, isk);

if (changetime > 1000)
{
std::cout << " SOMETHING WRONG: " << std::endl;
std::cout << " is = " << is << std::endl;
std::cout << " eup = " << eup << std::endl;
std::cout << " elw = " << elw << std::endl;
std::cout << " nband = " << nband << std::endl;
std::cout << " nelec = " << nelec << std::endl;
std::cout << " sumkup = " << sumkup << std::endl;
std::cout << " sumklw = " << sumklw << std::endl;
std::cout << " sumkup - nelec = " << sumkup - nelec << std::endl;
std::cout << " sumklw - nelec = " << sumklw - nelec << std::endl;
ModuleBase::WARNING_QUIT("Occupy::efermig", "ERROS in SMEARING");
}
else if ((sumkup - nelec) < -eps)
while (true)
{
eup += 2 * smearing_sigma;
++changetime;
goto sumkg;
}
else if ((sumklw - nelec) > eps)
{
elw -= 2 * smearing_sigma;
++changetime;
goto sumkg;
const double sumkup = Occupy::sumkg(ekb, nband, nks, wk, smearing_sigma, ngauss, eup, is, isk);
const double sumklw = Occupy::sumkg(ekb, nband, nks, wk, smearing_sigma, ngauss, elw, is, isk);

if (changetime > 1000)
{
std::cout << " SOMETHING WRONG: " << std::endl;
std::cout << " is = " << is << std::endl;
std::cout << " eup = " << eup << std::endl;
std::cout << " elw = " << elw << std::endl;
std::cout << " nband = " << nband << std::endl;
std::cout << " nelec = " << nelec << std::endl;
std::cout << " sumkup = " << sumkup << std::endl;
std::cout << " sumklw = " << sumklw << std::endl;
std::cout << " sumkup - nelec = " << sumkup - nelec << std::endl;
std::cout << " sumklw - nelec = " << sumklw - nelec << std::endl;
ModuleBase::WARNING_QUIT("Occupy::efermig", "ERROS in SMEARING");
// no need to break; quit directly
}
else if ((sumkup - nelec) < -eps)
{
eup += 2 * smearing_sigma;
++changetime;
}
else if ((sumklw - nelec) > eps)
{
elw -= 2 * smearing_sigma;
++changetime;
}
else
{
break;
}
}

for (int i = 0; i < maxiter; i++)
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