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[Refactor] Shorten verbose names in module_gint #7336

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Merged
mohanchen merged 3 commits into from
May 13, 2026
Merged

[Refactor] Shorten verbose names in module_gint #7336

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58ae124
[Refactor] Shorten verbose function names in module_gint
dzzz2001 May 12, 2026
e3ef6f0
[Refactor] Shorten verbose member names in module_gint
dzzz2001 May 12, 2026
4bd3c98
Merge branch 'develop' into gint-rename
dzzz2001 May 13, 2026
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6 changes: 3 additions & 3 deletions source/source_lcao/module_gint/batch_biggrid.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ namespace ModuleGint
int BatchBigGrid::max_batch_size_ = 0;
int BatchBigGrid::max_atoms_num_ = 0;
int BatchBigGrid::max_phi_len_ = 0;
int BatchBigGrid::max_atom_pairs_num_ = 0;
int BatchBigGrid::max_atom_pairs_ = 0;

BatchBigGrid::BatchBigGrid(std::vector<std::shared_ptr<BigGrid>> biggrids)
{
Expand All @@ -19,14 +19,14 @@ BatchBigGrid::BatchBigGrid(std::vector<std::shared_ptr<BigGrid>> biggrids)
{
max_nw_ = std::max(max_nw_, atom->get_nw());
}
max_atoms_num_per_bgrid_ = std::max(max_atoms_num_per_bgrid_, biggrid->get_atoms_num());
max_atoms_per_bgrid_ = std::max(max_atoms_per_bgrid_, biggrid->get_atoms_num());
atoms_num_ += biggrid->get_atoms_num();
atom_pairs_num += std::pow(biggrid->get_atoms_num(), 2);
phi_len_ += biggrid->get_phi_len() * biggrid->get_mgrids_num();
}
max_atoms_num_ = std::max(max_atoms_num_, atoms_num_);
max_phi_len_ = std::max(max_phi_len_, phi_len_);
max_atom_pairs_num_ = std::max(max_atom_pairs_num_, atom_pairs_num);
max_atom_pairs_ = std::max(max_atom_pairs_, atom_pairs_num);
}


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8 changes: 4 additions & 4 deletions source/source_lcao/module_gint/batch_biggrid.h
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Expand Up @@ -16,12 +16,12 @@ class BatchBigGrid
int get_batch_size() const { return biggrids_.size(); }
int get_atoms_num() const { return atoms_num_; }
int get_phi_len() const { return phi_len_;}
int get_max_atoms_num_per_bgrid() const { return max_atoms_num_per_bgrid_; }
int get_max_atoms_per_bgrid() const { return max_atoms_per_bgrid_; }
bool empty() {return atoms_num_ == 0; }
static int get_max_batch_size() { return max_batch_size_; }
static int get_max_atoms_num() { return max_atoms_num_; }
static int get_max_phi_len() { return max_phi_len_; }
static int get_max_atom_pairs_num() { return max_atom_pairs_num_; }
static int get_max_atom_pairs_num() { return max_atom_pairs_; }
static std::shared_ptr<const BigGridInfo> get_bgrid_info() { return BigGrid::get_bgrid_info(); }

private:
Expand All @@ -35,7 +35,7 @@ class BatchBigGrid
int atoms_num_ = 0;

// the max number of atoms of a single biggrid
int max_atoms_num_per_bgrid_ = 0;
int max_atoms_per_bgrid_ = 0;

// the max number of biggrids of a biggrids batch
static int max_batch_size_;
Expand All @@ -44,7 +44,7 @@ class BatchBigGrid
// the max number of total wavefunctions of a biggrids batch
static int max_phi_len_;
// the max number of atom pairs of a biggrids batch
static int max_atom_pairs_num_;
static int max_atom_pairs_;
};

}
8 changes: 4 additions & 4 deletions source/source_lcao/module_gint/big_grid.cpp
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Expand Up @@ -45,10 +45,10 @@ void BigGrid::set_atoms_phi_len(std::vector<int>& phi_len) const
void BigGrid::set_mgrids_coord(std::vector<Vec3d>& coord) const
{
coord.resize(biggrid_info_->get_mgrids_num());
Vec3d this_bgrid_coord = localcell_info_->get_bgrid_global_coord_3D(idx_);
Vec3d bgrid_coord = localcell_info_->get_bgrid_global_coord_3D(idx_);
for(int im = 0; im < biggrid_info_->get_mgrids_num(); ++im)
{
coord[im] = biggrid_info_->get_mgrid_coord(im) + this_bgrid_coord;
coord[im] = biggrid_info_->get_mgrid_coord(im) + bgrid_coord;
}
}

Expand Down Expand Up @@ -83,14 +83,14 @@ void BigGrid::set_atom_relative_coords(const Vec3i bgrid_idx, const Vec3d tau_in
Vec3i this_bgrid_idx = localcell_info_->get_bgrid_global_idx_3D(idx_);

// the relative coordinates of this big grid and the atom
Vec3d bgrid_relative_coord
Vec3d bgrid_rcoord
= unitcell_info_->get_relative_coord(bgrid_idx, this_bgrid_idx) + tau_in_bgrid;

atom_coord.resize(biggrid_info_->get_mgrids_num());
for(int im = 0; im < biggrid_info_->get_mgrids_num(); ++im)
{
const Vec3d& mgrid_coord = biggrid_info_->get_mgrid_coord(im);
atom_coord[im] = mgrid_coord - bgrid_relative_coord;
atom_coord[im] = mgrid_coord - bgrid_rcoord;
}
}

Expand Down
28 changes: 14 additions & 14 deletions source/source_lcao/module_gint/biggrid_info.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -16,33 +16,33 @@ BigGridInfo::BigGridInfo(
biggrid_vec3_(biggrid_vec3),
nmx_(nmx), nmy_(nmy), nmz_(nmz), nmxyz_(nmx*nmy*nmz)
{
// initialize the biggrid_latvec0_
biggrid_latvec0_.e11 = biggrid_vec1_.x;
biggrid_latvec0_.e12 = biggrid_vec1_.y;
biggrid_latvec0_.e13 = biggrid_vec1_.z;
// initialize the bgrid_latvec0_
bgrid_latvec0_.e11 = biggrid_vec1_.x;
bgrid_latvec0_.e12 = biggrid_vec1_.y;
bgrid_latvec0_.e13 = biggrid_vec1_.z;

biggrid_latvec0_.e21 = biggrid_vec2_.x;
biggrid_latvec0_.e22 = biggrid_vec2_.y;
biggrid_latvec0_.e23 = biggrid_vec2_.z;
bgrid_latvec0_.e21 = biggrid_vec2_.x;
bgrid_latvec0_.e22 = biggrid_vec2_.y;
bgrid_latvec0_.e23 = biggrid_vec2_.z;

biggrid_latvec0_.e31 = biggrid_vec3_.x;
biggrid_latvec0_.e32 = biggrid_vec3_.y;
biggrid_latvec0_.e33 = biggrid_vec3_.z;
bgrid_latvec0_.e31 = biggrid_vec3_.x;
bgrid_latvec0_.e32 = biggrid_vec3_.y;
bgrid_latvec0_.e33 = biggrid_vec3_.z;

// initialize the GT matrix
biggrid_GT_ = biggrid_latvec0_.Inverse();
biggrid_GT_ = bgrid_latvec0_.Inverse();

// initialize the meshgrid_info_
meshgrid_info_ = std::make_shared<MeshGridInfo>(
biggrid_vec1_ / static_cast<double>(nmx),
biggrid_vec2_ / static_cast<double>(nmy),
biggrid_vec3_ / static_cast<double>(nmz));

// initialize the meshgrid_coords_
meshgrid_coords_.resize(nmxyz_);
// initialize the mgrid_coords_
mgrid_coords_.resize(nmxyz_);
for(int index_1d = 0; index_1d < nmxyz_; index_1d++)
{
meshgrid_coords_[index_1d] =
mgrid_coords_[index_1d] =
meshgrid_info_->get_cartesian_coord(mgrid_idx_1Dto3D(index_1d));
}
ModuleBase::Memory::record("BigGridInfo::meshgrid_coords", (long long)nmxyz_ * sizeof(Vec3d), true);
Expand Down
18 changes: 9 additions & 9 deletions source/source_lcao/module_gint/biggrid_info.h
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Expand Up @@ -24,8 +24,8 @@ class BigGridInfo

~BigGridInfo();

Vec3d get_cartesian_coord(const Vec3d& index_3d) const { return index_3d * biggrid_latvec0_; }
Vec3d get_cartesian_coord(const Vec3i& index_3d) const { return index_3d * biggrid_latvec0_; }
Vec3d get_cartesian_coord(const Vec3d& index_3d) const { return index_3d * bgrid_latvec0_; }
Vec3d get_cartesian_coord(const Vec3i& index_3d) const { return index_3d * bgrid_latvec0_; }
Vec3d get_direct_coord(const Vec3d& cart_coord) const { return cart_coord * biggrid_GT_; }

// Return the maximum number of big grids that can fit inside a sphere of radius r,
Expand All @@ -38,8 +38,8 @@ class BigGridInfo
int get_nmz() const { return nmz_; }
int get_mgrids_num() const { return nmxyz_; }

const std::vector<Vec3d>& get_mgrids_coord() const { return meshgrid_coords_; }
const Vec3d& get_mgrid_coord(int index_1d) const { return meshgrid_coords_[index_1d]; }
const std::vector<Vec3d>& get_mgrids_coord() const { return mgrid_coords_; }
const Vec3d& get_mgrid_coord(int index_1d) const { return mgrid_coords_[index_1d]; }

std::shared_ptr<const MeshGridInfo> get_mgrid_info() const { return meshgrid_info_; }

Expand All @@ -63,12 +63,12 @@ class BigGridInfo

// used to convert the (i, j, k) index of the big grid to the Cartesian coordinate
// if biggrid_vec1_ is row vector,
// then biggrid_latvec0_ = [biggrid_vec1_; biggrid_vec2_; biggrid_vec3_],
// (i, j, k) * biggrid_latvec0_ = (x, y, z)
Matrix3 biggrid_latvec0_;
// then bgrid_latvec0_ = [biggrid_vec1_; biggrid_vec2_; biggrid_vec3_],
// (i, j, k) * bgrid_latvec0_ = (x, y, z)
Matrix3 bgrid_latvec0_;

// used to convert the Cartesian coordinate to the (i, j, k) index of the big grid
// biggrid_GT_ = biggrid_latvec0_.Inverse()
// biggrid_GT_ = bgrid_latvec0_.Inverse()
// (x, y, z) * biggrid_GT_ = (i, j, k)
Matrix3 biggrid_GT_;

Expand All @@ -95,7 +95,7 @@ class BigGridInfo

// store the relative Cartesian coordinates of all meshgrids in the biggrid
// the size of vector is nbxyz_
std::vector<Vec3d> meshgrid_coords_;
std::vector<Vec3d> mgrid_coords_;
};

} // namespace ModuleGint
28 changes: 14 additions & 14 deletions source/source_lcao/module_gint/gint_common.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -113,10 +113,10 @@ void compose_hr_gint(HContainer<T>& hr_gint)
}

template <typename T>
void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
void hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
{
ModuleBase::TITLE("Gint", "transfer_hr_gint_to_hR");
ModuleBase::timer::start("Gint", "transfer_hr_gint_to_hR");
ModuleBase::TITLE("Gint", "hr_gint_to_hR");
ModuleBase::timer::start("Gint", "hr_gint_to_hR");
#ifdef __MPI
int size = 0;
MPI_Comm_size(MPI_COMM_WORLD, &size);
Expand All @@ -131,7 +131,7 @@ void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR)
#else
hR.add(hr_gint);
#endif
ModuleBase::timer::end("Gint", "transfer_hr_gint_to_hR");
ModuleBase::timer::end("Gint", "hr_gint_to_hR");
}


Expand Down Expand Up @@ -258,7 +258,7 @@ void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hr_gint_



// C++11-compatible helpers for transfer_dm_2d_to_gint:
// C++11-compatible helpers for dm_2d_to_gint:
// SFINAE (enable_if) to select same-type vs cross-type code paths at compile time.

// Same-type path (TGint == TDM): transfer directly
Expand Down Expand Up @@ -294,13 +294,13 @@ gather_dm(const HContainer<TDM>& dm_src, HContainer<TGint>& dm_dst,
// gint_info should not have been a parameter, but it was added to initialize dm_gint_full
// In the future, we might try to remove the gint_info parameter
template<typename TGint, typename TDM>
void transfer_dm_2d_to_gint(
void dm_2d_to_gint(
const GintInfo& gint_info,
const std::vector<HContainer<TDM>*>& dm,
std::vector<HContainer<TGint>>& dm_gint)
{
ModuleBase::TITLE("Gint", "transfer_dm_2d_to_gint");
ModuleBase::timer::start("Gint", "transfer_dm_2d_to_gint");
ModuleBase::TITLE("Gint", "dm_2d_to_gint");
ModuleBase::timer::start("Gint", "dm_2d_to_gint");

if (PARAM.inp.nspin != 4)
{
Expand Down Expand Up @@ -368,7 +368,7 @@ void transfer_dm_2d_to_gint(
delete dm2d_tmp;
#endif
}
ModuleBase::timer::end("Gint", "transfer_dm_2d_to_gint");
ModuleBase::timer::end("Gint", "dm_2d_to_gint");
}

int globalIndex(int localindex, int nblk, int nprocs, int myproc)
Expand Down Expand Up @@ -480,10 +480,10 @@ void wfc_2d_to_gint(const T* wfc_2d,

template void compose_hr_gint(HContainer<double>& hr_gint);
template void compose_hr_gint(HContainer<float>& hr_gint);
template void transfer_hr_gint_to_hR(
template void hr_gint_to_hR(
const HContainer<double>& hr_gint,
HContainer<double>& hR);
template void transfer_hr_gint_to_hR(
template void hr_gint_to_hR(
const HContainer<std::complex<double>>& hr_gint,
HContainer<std::complex<double>>& hR);
template void cast_hcontainer_values(
Expand All @@ -494,15 +494,15 @@ template void cast_hcontainer_values(
HContainer<double>& dst);
template HContainer<float> make_cast_hcontainer(const HContainer<double>& src);
template HContainer<double> make_cast_hcontainer(const HContainer<float>& src);
template void transfer_dm_2d_to_gint(
template void dm_2d_to_gint(
const GintInfo& gint_info,
const std::vector<HContainer<double>*>& dm,
std::vector<HContainer<double>>& dm_gint);
template void transfer_dm_2d_to_gint(
template void dm_2d_to_gint(
const GintInfo& gint_info,
const std::vector<HContainer<double>*>& dm,
std::vector<HContainer<float>>& dm_gint);
template void transfer_dm_2d_to_gint(
template void dm_2d_to_gint(
const GintInfo& gint_info,
const std::vector<HContainer<std::complex<double>>*>& dm,
std::vector<HContainer<std::complex<double>>>& dm_gint);
Expand Down
4 changes: 2 additions & 2 deletions source/source_lcao/module_gint/gint_common.h
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Expand Up @@ -16,14 +16,14 @@ namespace ModuleGint


template <typename T>
void transfer_hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR);
void hr_gint_to_hR(const HContainer<T>& hr_gint, HContainer<T>& hR);
// for nspin=4 case
void merge_hr_part_to_hR(const std::vector<hamilt::HContainer<double>>& hr_gint_tmp ,
hamilt::HContainer<std::complex<double>>* hR,
const GintInfo& gint_info);

template<typename TGint, typename TDM>
void transfer_dm_2d_to_gint(
void dm_2d_to_gint(
const GintInfo& gint_info,
const std::vector<HContainer<TDM>*>& dm,
std::vector<HContainer<TGint>>& dm_gint);
Expand Down
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