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Commit 0dde41d

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move openmp
1 parent f5adb78 commit 0dde41d

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source/module_cell/check_atomic_stru.cpp

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -21,7 +21,6 @@ void Check_Atomic_Stru::check_atomic_stru(UnitCell& ucell, const double& factor)
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const int ntype = ucell.ntype;
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const double lat0 = ucell.lat0;
24-
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const double warning_coef = 0.6;
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const double max_factor_coef = std::max(warning_coef, factor);
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@@ -84,10 +83,10 @@ void Check_Atomic_Stru::check_atomic_stru(UnitCell& ucell, const double& factor)
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}
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const double bohr_to_a = ModuleBase::BOHR_TO_A;
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// #pragma omp parallel
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#pragma omp parallel
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{
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std::vector<double> delta_lat(3);
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// #pragma omp for schedule(dynamic)
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#pragma omp for schedule(dynamic)
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for (int iat = 0; iat < ucell.nat; iat++)
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{
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const int it1 = ucell.iat2it[iat];
@@ -125,7 +124,7 @@ void Check_Atomic_Stru::check_atomic_stru(UnitCell& ucell, const double& factor)
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if (flag)
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{
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const double sqrt_bon = sqrt(bond_length) * lat0;
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// #pragma omp critical
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#pragma omp critical
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{
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no_warning = false;
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all_pass = all_pass && (sqrt_bon < factor_error ? false : true);

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