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Fix rt-tddft crash #6410

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Merged
mohanchen merged 2 commits into from
Jul 23, 2025
Merged

Fix rt-tddft crash #6410

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ESROAMER Jul 23, 2025
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ESROAMER Jul 23, 2025
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12 changes: 10 additions & 2 deletions source/source_lcao/module_rt/velocity_op.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -295,7 +295,11 @@ void Velocity_op<TR>::calculate_vcomm_r()
std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};
for (int i = 0; i < 3; i++)
{
tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2])->get_pointer();
hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_vector[0], R_vector[1], R_vector[2]);
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@dyzheng dyzheng Aug 4, 2025

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Can you move this line in front of line 296 for better performance?

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@ESROAMER ESROAMER Aug 7, 2025

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Can you move this line in front of line 296 for better performance?

Ok,I'll do it in the next PR.

if (matrix_ptr != nullptr)
{
tmp_c[i] = matrix_ptr->get_pointer();
}
}
// if not found , skip this pair of atoms
if (tmp_c[0] != nullptr)
Expand Down Expand Up @@ -432,7 +436,11 @@ void Velocity_op<TR>::calculate_grad_term()
std::complex<double>* tmp_c[3] = {nullptr, nullptr, nullptr};
for (int i = 0; i < 3; i++)
{
tmp_c[i] = this->current_term[i]->find_matrix(iat1, iat2, R_index2)->get_pointer();
hamilt::BaseMatrix<std::complex<double>>* matrix_ptr = this->current_term[i]->find_matrix(iat1, iat2, R_index2);
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@dyzheng dyzheng Aug 4, 2025

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Can you move this line in front of line 437 for better performance?

if (matrix_ptr != nullptr)
{
tmp_c[i] = matrix_ptr->get_pointer();
}
}
if (tmp_c[0] != nullptr)
{
Expand Down
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