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Refactor: convert ia-it nested loops to iat flat loops with OpenMP in ESolver_DP #7394

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Refactor: convert ia-it nested loops to iat flat loops with OpenMP in ESolver_DP #7394

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eb9114b
Replaced ia-it nested loops with flat iat loops using ucell.iat2it/ia…
May 29, 2026
006d439
Add default(none) to explicitly distinguish private variables from sh…
May 31, 2026
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46 changes: 26 additions & 20 deletions source/source_esolver/esolver_dp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -71,18 +71,17 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
cell[8] = ucell.latvec.e33 * ucell.lat0_angstrom;

std::vector<double> coord(3 * ucell.nat, 0.0);
int iat = 0;
for (int it = 0; it < ucell.ntype; ++it)
#ifdef _OPENMP
#pragma omp parallel for default(none) shared(ucell, coord)
#endif
for (int iat = 0; iat < ucell.nat; ++iat)
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@mohanchen mohanchen May 30, 2026

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I recommend default(none) because it requires explicit variable scoping and avoids hidden parallel errors.

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@chengleizheng chengleizheng Jun 1, 2026

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Thanks for the recommendation!😊

{
for (int ia = 0; ia < ucell.atoms[it].na; ++ia)
{
coord[3 * iat] = ucell.atoms[it].tau[ia].x * ucell.lat0_angstrom;
coord[3 * iat + 1] = ucell.atoms[it].tau[ia].y * ucell.lat0_angstrom;
coord[3 * iat + 2] = ucell.atoms[it].tau[ia].z * ucell.lat0_angstrom;
iat++;
}
int it = ucell.iat2it[iat];
int ia = ucell.iat2ia[iat];
coord[3 * iat] = ucell.atoms[it].tau[ia].x * ucell.lat0_angstrom;
coord[3 * iat + 1] = ucell.atoms[it].tau[ia].y * ucell.lat0_angstrom;
coord[3 * iat + 2] = ucell.atoms[it].tau[ia].z * ucell.lat0_angstrom;
}
assert(ucell.nat == iat);

#ifdef __DPMD
std::vector<double> f, v;
Expand All @@ -101,6 +100,9 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
<< std::endl;

#ifdef _OPENMP
#pragma omp parallel for default(none) shared(ucell, f, fact_f)
#endif
for (int i = 0; i < ucell.nat; ++i)
{
dp_force(i, 0) = f[3 * i] * fact_f;
Expand Down Expand Up @@ -186,20 +188,24 @@ void ESolver_DP::type_map(const UnitCell& ucell)
}
std::cout << "\n -----------------------------------------------------------------" << std::endl;

int iat = 0;
// validate labels exist in DP model type map
for (int it = 0; it < ucell.ntype; ++it)
{
for (int ia = 0; ia < ucell.atoms[it].na; ++ia)
if (label.find(ucell.atoms[it].label) == label.end())
{
if (label.find(ucell.atoms[it].label) == label.end())
{
ModuleBase::WARNING_QUIT("ESolver_DP",
"The label " + ucell.atoms[it].label + " is not found in the type map.");
}
atype[iat] = label[ucell.atoms[it].label];
iat++;
ModuleBase::WARNING_QUIT("ESolver_DP",
"The label " + ucell.atoms[it].label + " is not found in the type map.");
}
}
assert(ucell.nat == iat);

// assign atype for each atom
#ifdef _OPENMP
#pragma omp parallel for default(none) shared(ucell, label)
#endif
for (int iat = 0; iat < ucell.nat; ++iat)
{
int it = ucell.iat2it[iat];
atype[iat] = label[ucell.atoms[it].label];
}
}
#endif
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