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Perf: optimize cal_DMR and folding_HR #6068

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Merged
merged 10 commits into from
Mar 28, 2025
Merged

Perf: optimize cal_DMR and folding_HR #6068

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884cc87
modify variable name
dzzz2001 Mar 18, 2025
55cf4cc
modify variable name
dzzz2001 Mar 18, 2025
de72e6e
change pointer to ptr
dzzz2001 Mar 18, 2025
6ffabc5
modify variable name
dzzz2001 Mar 18, 2025
5528ecc
modify some variable names
dzzz2001 Mar 25, 2025
d240434
move functions from .cpp to .h
dzzz2001 Mar 25, 2025
5095627
optimize cal_DMR
dzzz2001 Mar 25, 2025
1ab1998
add schedule(dynamic)
dzzz2001 Mar 25, 2025
9c57cbe
optimize func_folding
dzzz2001 Mar 26, 2025
d5fab4d
Merge branch 'develop' into dmr
dzzz2001 Mar 27, 2025
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10 changes: 0 additions & 10 deletions source/module_basis/module_ao/parallel_orbitals.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -91,16 +91,6 @@ void Parallel_Orbitals::set_atomic_trace(const int* iat2iwt, const int &nat, con
this->atom_begin_col[nat] = this->ncol;
}

// Get the number of columns of the parallel orbital matrix
int Parallel_Orbitals::get_col_size()const
{
return this->ncol;
}
// Get the number of rows of the parallel orbital matrix
int Parallel_Orbitals::get_row_size()const
{
return this->nrow;
}
// Get the number of columns of the orbital matrix of the iat-th atom
int Parallel_Orbitals::get_col_size(int iat) const
{
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4 changes: 2 additions & 2 deletions source/module_basis/module_ao/parallel_orbitals.h
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Original file line number Diff line number Diff line change
Expand Up @@ -73,8 +73,8 @@ class Parallel_Orbitals : public Parallel_2D
* get_col_size(iat) : number of columns of Hamiltonian matrix in atom iat
* get_row_size(iat) : number of rows of Hamiltonian matrix in atom iat
*/
int get_col_size()const;
int get_row_size()const;
int get_col_size()const { return this->ncol; };
int get_row_size()const { return this->nrow; };
int get_col_size(int iat) const;
int get_row_size(int iat) const;

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