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Fix : segmentation fault when deepks_scf=0 but deepks_out_labels=1 #5090

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merged 2 commits into from
Sep 13, 2024
Merged

Fix : segmentation fault when deepks_scf=0 but deepks_out_labels=1 #5090

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fdb8289
fix : segmentation fault when deepks_scf=0 but deepks_out_labels=1
xuan112358 Sep 12, 2024
94ad1a0
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Sep 12, 2024
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35 changes: 23 additions & 12 deletions source/module_hamilt_lcao/module_deepks/LCAO_deepks_pdm.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -176,7 +176,8 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix<double, double

auto row_indexes = pv->get_indexes_row(ibt1);
const int row_size = row_indexes.size();
if(row_size == 0) continue;
if(row_size == 0) { continue;
}

// no possible to unexist key
std::vector<double> s_1t(trace_alpha_size * row_size);
Expand Down Expand Up @@ -210,7 +211,8 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix<double, double

auto col_indexes = pv->get_indexes_col(ibt2);
const int col_size = col_indexes.size();
if(col_size == 0) continue;
if(col_size == 0) { continue;
}

std::vector<double> s_2t(trace_alpha_size * col_size);
// no possible to unexist key
Expand All @@ -228,16 +230,20 @@ void LCAO_Deepks::cal_projected_DM(const elecstate::DensityMatrix<double, double
for(int is=0;is<dm->get_DMR_vector().size();is++)
{
auto* tmp = dm->get_DMR_vector()[is]->find_matrix(ibt1, ibt2, 0, 0, 0);
#ifdef __DEBUG
assert(tmp != nullptr);
#endif
if(tmp == nullptr)
{
// in case of no deepks_scf but out_deepks_label, size of DMR would mismatch with deepks-orbitals
dm_current = nullptr;
break;
}
dm_current = tmp->get_pointer();
for(int idm=0;idm<row_size*col_size;idm++)
{
dm_array[idm] += dm_current[idm];
}
}
if(dm_current == nullptr) continue; //skip the long range DM pair more than nonlocal term
if(dm_current == nullptr) { continue; //skip the long range DM pair more than nonlocal term
}
dm_current = dm_array.data();
//dgemm for s_2t and dm_current to get g_1dmt
constexpr char transa='T', transb='N';
Expand Down Expand Up @@ -422,10 +428,12 @@ void LCAO_Deepks::cal_projected_DM_k(const elecstate::DensityMatrix<std::complex

auto row_indexes = pv->get_indexes_row(ibt1);
const int row_size = row_indexes.size();
if(row_size == 0) continue;
if(row_size == 0) { continue;
}

key_tuple key_1(ibt1,dR1.x,dR1.y,dR1.z);
if(this->nlm_save_k[iat].find(key_1) == this->nlm_save_k[iat].end()) continue;
if(this->nlm_save_k[iat].find(key_1) == this->nlm_save_k[iat].end()) { continue;
}
std::vector<double> s_1t(trace_alpha_size * row_size);
std::vector<double> g_1dmt(trace_alpha_size * row_size, 0.0);
for(int irow=0;irow<row_size;irow++)
Expand Down Expand Up @@ -457,11 +465,13 @@ void LCAO_Deepks::cal_projected_DM_k(const elecstate::DensityMatrix<std::complex

auto col_indexes = pv->get_indexes_col(ibt2);
const int col_size = col_indexes.size();
if(col_size == 0) continue;
if(col_size == 0) { continue;
}

std::vector<double> s_2t(trace_alpha_size * col_size);
key_tuple key_2(ibt2,dR2.x,dR2.y,dR2.z);
if(this->nlm_save_k[iat].find(key_2) == this->nlm_save_k[iat].end()) continue;
if(this->nlm_save_k[iat].find(key_2) == this->nlm_save_k[iat].end()) { continue;
}
for(int icol=0;icol<col_size;icol++)
{
const double* col_ptr = this->nlm_save_k[iat][key_2][col_indexes[icol]][0].data();
Expand All @@ -487,7 +497,8 @@ void LCAO_Deepks::cal_projected_DM_k(const elecstate::DensityMatrix<std::complex
dm_array[idm] += dm_current[idm];
}
}
if(dm_current == nullptr) continue;
if(dm_current == nullptr) { continue;
}
dm_current = dm_array.data();
//dgemm for s_2t and dm_current to get g_1dmt
constexpr char transa='T', transb='N';
Expand Down Expand Up @@ -561,7 +572,7 @@ void LCAO_Deepks::cal_projected_DM_k(const elecstate::DensityMatrix<std::complex

}

void LCAO_Deepks::check_projected_dm(void)
void LCAO_Deepks::check_projected_dm()
{
const std::string file_projdm = GlobalV::global_out_dir + "deepks_projdm.dat";
std::ofstream ofs(file_projdm.c_str());
Expand Down
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