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Reorder BEC reference values to match predicted BECs during training #1469

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Merged
brucefan1983 merged 1 commit into from
Apr 27, 2026
+10 −0
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Reorder BEC reference values to match predicted BECs during training #1469

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10 changes: 10 additions & 0 deletions src/main_nep/structure.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -598,6 +598,7 @@ static void reorder(const int num_batches, std::vector<Structure>& structures)
structures_copy[nc].num_atom = structures[nc].num_atom;
structures_copy[nc].weight = structures[nc].weight;
structures_copy[nc].has_virial = structures[nc].has_virial;
structures_copy[nc].has_bec = structures[nc].has_bec;
structures_copy[nc].energy = structures[nc].energy;
structures_copy[nc].energy_weight = structures[nc].energy_weight;
structures_copy[nc].has_temperature = structures[nc].has_temperature;
Expand All @@ -622,6 +623,7 @@ static void reorder(const int num_batches, std::vector<Structure>& structures)
structures_copy[nc].fx.resize(structures[nc].num_atom);
structures_copy[nc].fy.resize(structures[nc].num_atom);
structures_copy[nc].fz.resize(structures[nc].num_atom);
structures_copy[nc].bec.resize(structures[nc].num_atom * 9);
for (int na = 0; na < structures[nc].num_atom; ++na) {
structures_copy[nc].type[na] = structures[nc].type[na];
structures_copy[nc].x[na] = structures[nc].x[na];
Expand All @@ -630,13 +632,17 @@ static void reorder(const int num_batches, std::vector<Structure>& structures)
structures_copy[nc].fx[na] = structures[nc].fx[na];
structures_copy[nc].fy[na] = structures[nc].fy[na];
structures_copy[nc].fz[na] = structures[nc].fz[na];
for (int d = 0; d < 9; ++d) {
structures_copy[nc].bec[na * 9 + d] = structures[nc].bec[na * 9 + d];
}
}
}

for (int nc = 0; nc < structures.size(); ++nc) {
structures[nc].num_atom = structures_copy[configuration_id[nc]].num_atom;
structures[nc].weight = structures_copy[configuration_id[nc]].weight;
structures[nc].has_virial = structures_copy[configuration_id[nc]].has_virial;
structures[nc].has_bec = structures_copy[configuration_id[nc]].has_bec;
structures[nc].energy = structures_copy[configuration_id[nc]].energy;
structures[nc].energy_weight = structures_copy[configuration_id[nc]].energy_weight;
structures[nc].has_temperature = structures_copy[configuration_id[nc]].has_temperature;
Expand All @@ -661,6 +667,7 @@ static void reorder(const int num_batches, std::vector<Structure>& structures)
structures[nc].fx.resize(structures[nc].num_atom);
structures[nc].fy.resize(structures[nc].num_atom);
structures[nc].fz.resize(structures[nc].num_atom);
structures[nc].bec.resize(structures[nc].num_atom * 9);
for (int na = 0; na < structures[nc].num_atom; ++na) {
structures[nc].type[na] = structures_copy[configuration_id[nc]].type[na];
structures[nc].x[na] = structures_copy[configuration_id[nc]].x[na];
Expand All @@ -669,6 +676,9 @@ static void reorder(const int num_batches, std::vector<Structure>& structures)
structures[nc].fx[na] = structures_copy[configuration_id[nc]].fx[na];
structures[nc].fy[na] = structures_copy[configuration_id[nc]].fy[na];
structures[nc].fz[na] = structures_copy[configuration_id[nc]].fz[na];
for (int d = 0; d < 9; ++d) {
structures[nc].bec[na * 9 + d] = structures_copy[configuration_id[nc]].bec[na * 9 + d];
}
}
}
}
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