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also check stress #801

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Nov 25, 2024
Merged

also check stress #801

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18 changes: 17 additions & 1 deletion tools/for_coding/for_perioidc_table/nep_data_toolkit.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -645,6 +645,7 @@ static void split_into_train_and_test(const std::vector<Structure>& structures)
static void split_into_accurate_and_inaccurate(const std::vector<Structure>& structures)
{
std::ifstream input_energy("energy_train.out");
std::ifstream input_stress("stress_train.out");
std::ifstream input_force("force_train.out");
std::ofstream output_accurate("accurate.xyz");
std::ofstream output_inaccurate("inaccurate.xyz");
Expand All @@ -656,10 +657,24 @@ static void split_into_accurate_and_inaccurate(const std::vector<Structure>& str
double energy_nep = 0.0;
double energy_ref = 0.0;
input_energy >> energy_nep >> energy_ref;
if (std::abs(energy_nep - energy_ref) > 1.0) {
if (std::abs(energy_nep - energy_ref) > 0.5) {
is_accurate = false;
}

double stress_nep[6];
double stress_ref[6];
for (int n = 0; n < 6; ++n) {
input_stress >> stress_nep[n];
}
for (int n = 0; n < 6; ++n) {
input_stress >> stress_ref[n];
}
for (int n = 0; n < 6; ++n) {
if (std::abs(stress_nep[n] - stress_ref[n]) > 10.0) {
is_accurate = false;
}
}

double force_nep[3];
double force_ref[3];
for (int n = 0; n < structures[nc].num_atom; ++n) {
Expand All @@ -681,6 +696,7 @@ static void split_into_accurate_and_inaccurate(const std::vector<Structure>& str
}
}
input_energy.close();
input_stress.close();
input_force.close();
output_accurate.close();
output_inaccurate.close();
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