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fix: the Nan value when rho is negative in ELF #6574

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merged 1 commit into from
Oct 10, 2025
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fix: the Nan value when rho is negative in ELF #6574

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32 changes: 27 additions & 5 deletions source/module_io/write_elf.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -55,8 +55,15 @@ void write_elf(
if (nspin == 1)
{
for (int ir = 0; ir < rho_basis->nrxx; ++ir)
{
tau_TF[0][ir] = c_tf * std::pow(rho[0][ir], 5.0 / 3.0);
{
// Because of numerical problem, the rho may be negative, and then pow(rho, 5/3) will be NaN.
// So we set tau_TF = 0 when rho < 0.
if (rho[0][ir] < 0.0) {
tau_TF[0][ir] = 0.0;
}
else {
tau_TF[0][ir] = c_tf * std::pow(rho[0][ir], 5.0 / 3.0);
}
}
}
else if (nspin == 2)
Expand All @@ -65,7 +72,14 @@ void write_elf(
{
for (int ir = 0; ir < rho_basis->nrxx; ++ir)
{
tau_TF[is][ir] = 0.5 * c_tf * std::pow(2.0 * rho[is][ir], 5.0 / 3.0);
// Because of numerical problem, the rho may be negative, and then pow(rho, 5/3) will be NaN.
// So we set tau_TF = 0 when rho < 0.
if (rho[is][ir] < 0.0) {
tau_TF[is][ir] = 0.0;
}
else {
tau_TF[is][ir] = 0.5 * c_tf * std::pow(2.0 * rho[is][ir], 5.0 / 3.0);
}
}
}
}
Expand All @@ -76,8 +90,16 @@ void write_elf(
{
for (int ir = 0; ir < rho_basis->nrxx; ++ir)
{
elf[is][ir] = (tau[is][ir] - tau_vw[is][ir] + eps) / tau_TF[is][ir];
elf[is][ir] = 1. / (1. + elf[is][ir] * elf[is][ir]);
// when tau_TF is small, then ELF is set to be zero.
if (tau_TF[is][ir] < 1e-12)
{
elf[is][ir] = 0.0;
}
else {
elf[is][ir] = (tau[is][ir] - tau_vw[is][ir] + eps) / tau_TF[is][ir];
elf[is][ir] = 1. / (1. + elf[is][ir] * elf[is][ir]);
}

}
}

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