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Fix: DFT+U force&stress with orbital_corr of some elements are -1 #6049

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Mar 25, 2025
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Fix: DFT+U force&stress with orbital_corr of some elements are -1 #6049

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17 changes: 16 additions & 1 deletion source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/dftu_force_stress.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -41,6 +41,21 @@ void DFTU<OperatorLCAO<TK, TR>>::cal_force_stress(const bool cal_force,
{
force.zero_out();
}
// calculate atom_index for adjs_all, induced by omp parallel
int atom_index = 0;
std::vector<int> atom_index_all(this->ucell->nat, -1);
for (int iat0 = 0; iat0 < this->ucell->nat; iat0++)
{
int T0=0;
int I0=0;
ucell->iat2iait(iat0, &I0, &T0);
if(this->dftu->orbital_corr[T0] == -1)
{
continue;
}
atom_index_all[iat0] = atom_index;
atom_index++;
}

// 1. calculate <psi|beta> for each pair of atoms
// loop over all on-site atoms
Expand All @@ -62,7 +77,7 @@ void DFTU<OperatorLCAO<TK, TR>>::cal_force_stress(const bool cal_force,
continue;
}
const int tlp1 = 2 * target_L + 1;
AdjacentAtomInfo& adjs = this->adjs_all[iat0];
AdjacentAtomInfo& adjs = this->adjs_all[atom_index_all[iat0]];

std::vector<std::unordered_map<int, std::vector<double>>> nlm_tot;
nlm_tot.resize(adjs.adj_num + 1);
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