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Refactor: remove some unused variables in module_gint #5568

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Nov 23, 2024
Merged

Refactor: remove some unused variables in module_gint #5568

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1f70cef
remove some unused variables
dzzz2001 Nov 19, 2024
a41c74d
small change
dzzz2001 Nov 20, 2024
133629f
remove some redundant lines
dzzz2001 Nov 20, 2024
32dd06d
modify the class interface of grid_meshk
dzzz2001 Nov 22, 2024
c055c47
remove grid_index.h
dzzz2001 Nov 22, 2024
36baece
modify some comment
dzzz2001 Nov 22, 2024
6ecb525
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Nov 22, 2024
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3 changes: 3 additions & 0 deletions source/module_base/vector3.h
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Expand Up @@ -36,6 +36,9 @@ template <class T> class Vector3
Vector3(const Vector3<T> &v) : x(v.x), y(v.y), z(v.z){}; // Peize Lin add 2018-07-16
explicit Vector3(const std::array<T,3> &v) :x(v[0]), y(v[1]), z(v[2]){}

template <typename U>
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explicit Vector3(const Vector3<U>& other) : x(static_cast<T>(other.x)), y(static_cast<T>(other.y)), z(static_cast<T>(other.z)) {}

Vector3(Vector3<T> &&v) noexcept : x(v.x), y(v.y), z(v.z) {}

/**
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4 changes: 0 additions & 4 deletions source/module_hamilt_lcao/module_gint/gint.h
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Expand Up @@ -133,19 +133,16 @@ class Gint {

//! calculate local potential contribution to the Hamiltonian
//! na_grid: how many atoms on this (i,j,k) grid
//! block_iw: dim is [na_grid], index of wave function for each block
//! block_size: dim is [block_size], number of columns of a band
//! block_index: dim is [na_grid+1], total number of atomic orbitals
//! grid_index: index of grid group, for tracing iat
//! cal_flag: dim is [bxyz][na_grid], whether the atom-grid distance is larger than cutoff
//! psir_ylm: dim is [bxyz][LD_pool]
//! psir_vlbr3: dim is [bxyz][LD_pool]
//! hR: HContainer for storing the <phi_0|V|phi_R> matrix elements

void cal_meshball_vlocal(
const int na_grid,
const int LD_pool,
const int* const block_iw,
const int* const block_size,
const int* const block_index,
const int grid_index,
Expand All @@ -154,7 +151,6 @@ class Gint {
const double* const* const psir_vlbr3,
hamilt::HContainer<double>* hR);


//! in gint_fvl.cpp
//! calculate vl contributuion to force & stress via grid integrals
void gint_kernel_force(const int na_grid,
Expand Down
1 change: 0 additions & 1 deletion source/module_hamilt_lcao/module_gint/gint_gamma_env.cpp
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Expand Up @@ -19,7 +19,6 @@ void Gint_Gamma::cal_env(const double* wfc, double* rho, UnitCell& ucell)
}
const int nbx = this->gridt->nbx;
const int nby = this->gridt->nby;
const int nbz_start = this->gridt->nbzp_start;
const int nbz = this->gridt->nbzp;
const int ncyz = this->ny * this->nplane; // mohan add 2012-03-25
const int bxyz = this->bxyz;
Expand Down
7 changes: 2 additions & 5 deletions source/module_hamilt_lcao/module_gint/gint_k_env.cpp
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Expand Up @@ -6,6 +6,7 @@
#include "module_basis/module_ao/ORB_read.h"
#include "module_hamilt_pw/hamilt_pwdft/global.h"
#include "module_base/array_pool.h"
#include "module_base/vector3.h"

void Gint_k::cal_env_k(int ik,
const std::complex<double>* psi_k,
Expand All @@ -26,7 +27,6 @@ void Gint_k::cal_env_k(int ik,
}
const int nbx = this->gridt->nbx;
const int nby = this->gridt->nby;
const int nbz_start = this->gridt->nbzp_start;
const int nbz = this->gridt->nbzp;
const int ncyz = this->ny * this->nplane; // mohan add 2012-03-25

Expand Down Expand Up @@ -88,10 +88,7 @@ void Gint_k::cal_env_k(int ik,

// find R by which_unitcell and cal kphase
const int id_ucell = this->gridt->which_unitcell[mcell_index1];
const int Rx = this->gridt->ucell_index2x[id_ucell] + this->gridt->min_ucell_para[0];
const int Ry = this->gridt->ucell_index2y[id_ucell] + this->gridt->min_ucell_para[1];
const int Rz = this->gridt->ucell_index2z[id_ucell] + this->gridt->min_ucell_para[2];
ModuleBase::Vector3<double> R((double)Rx, (double)Ry, (double)Rz);
ModuleBase::Vector3<double> R(this->gridt->get_ucell_coords(id_ucell));
// std::cout << "kvec_d: " << kvec_d[ik].x << " " << kvec_d[ik].y << " " << kvec_d[ik].z << std::endl;
// std::cout << "kvec_c: " << kvec_c[ik].x << " " << kvec_c[ik].y << " " << kvec_c[ik].z << std::endl;
// std::cout << "R: " << R.x << " " << R.y << " " << R.z << std::endl;
Expand Down
17 changes: 4 additions & 13 deletions source/module_hamilt_lcao/module_gint/gint_vl.cpp
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Expand Up @@ -8,6 +8,7 @@
#include "module_base/blas_connector.h"
#include "module_base/timer.h"
#include "module_base/array_pool.h"
#include "module_base/vector3.h"
//#include <mkl_cblas.h>

#ifdef _OPENMP
Expand All @@ -22,7 +23,6 @@
void Gint::cal_meshball_vlocal(
const int na_grid, // how many atoms on this (i,j,k) grid
const int LD_pool,
const int*const block_iw, // block_iw[na_grid], index of wave functions for each block
const int*const block_size, // block_size[na_grid], number of columns of a band
const int*const block_index, // block_index[na_grid+1], count total number of atomis orbitals
const int grid_index, // index of grid group, for tracing global atom index
Expand All @@ -41,18 +41,14 @@ void Gint::cal_meshball_vlocal(
const int bcell1 = mcell_index + ia1;
const int iat1 = this->gridt->which_atom[bcell1];
const int id1 = this->gridt->which_unitcell[bcell1];
const int r1x = this->gridt->ucell_index2x[id1];
const int r1y = this->gridt->ucell_index2y[id1];
const int r1z = this->gridt->ucell_index2z[id1];
const ModuleBase::Vector3<int> r1 = this->gridt->get_ucell_coords(id1);

for(int ia2=0; ia2<na_grid; ++ia2)
{
const int bcell2 = mcell_index + ia2;
const int iat2= this->gridt->which_atom[bcell2];
const int id2 = this->gridt->which_unitcell[bcell2];
const int r2x = this->gridt->ucell_index2x[id2];
const int r2y = this->gridt->ucell_index2y[id2];
const int r2z = this->gridt->ucell_index2z[id2];
const ModuleBase::Vector3<int> r2 = this->gridt->get_ucell_coords(id2);

if(iat1<=iat2)
{
Expand All @@ -77,12 +73,7 @@ void Gint::cal_meshball_vlocal(
const int ib_length = last_ib-first_ib;
if(ib_length<=0) { continue; }

// calculate the BaseMatrix of <iat1, iat2, R> atom-pair
const int dRx = r1x - r2x;
const int dRy = r1y - r2y;
const int dRz = r1z - r2z;

const auto tmp_matrix = hR->find_matrix(iat1, iat2, dRx, dRy, dRz);
const auto tmp_matrix = hR->find_matrix(iat1, iat2, r1-r2);
if (tmp_matrix == nullptr)
{
continue;
Expand Down
16 changes: 8 additions & 8 deletions source/module_hamilt_lcao/module_gint/gint_vl_cpu_interface.cpp
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Expand Up @@ -72,7 +72,7 @@ void Gint::gint_kernel_vlocal(Gint_inout* inout) {
//integrate (psi_mu*v(r)*dv) * psi_nu on grid
//and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal(
na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index,
na_grid, LD_pool, block_size.data(), block_index.data(), grid_index,
cal_flag.get_ptr_2D(),psir_ylm.get_ptr_2D(), psir_vlbr3.get_ptr_2D(),
&hRGint_thread);
}
Expand Down Expand Up @@ -158,13 +158,13 @@ void Gint::gint_kernel_dvlocal(Gint_inout* inout) {
//integrate (psi_mu*v(r)*dv) * psi_nu on grid
//and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
dpsir_ylm_x.get_ptr_2D(), &pvdpRx_thread);
this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
dpsir_ylm_y.get_ptr_2D(), &pvdpRy_thread);
this->cal_meshball_vlocal(na_grid, LD_pool, block_size.data(), block_index.data(),
block_iw.data(), grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
grid_index, cal_flag.get_ptr_2D(),psir_vlbr3.get_ptr_2D(),
dpsir_ylm_z.get_ptr_2D(), &pvdpRz_thread);
}
#pragma omp critical(gint_k)
Expand Down Expand Up @@ -281,18 +281,18 @@ void Gint::gint_kernel_vlocal_meta(Gint_inout* inout) {
//integrate (psi_mu*v(r)*dv) * psi_nu on grid
//and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal(
na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
psir_ylm.get_ptr_2D(), psir_vlbr3.get_ptr_2D(), &hRGint_thread);
//integrate (d/dx_i psi_mu*vk(r)*dv) * (d/dx_i psi_nu) on grid (x_i=x,y,z)
//and accumulates to the corresponding element in Hamiltonian
this->cal_meshball_vlocal(
na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
dpsir_ylm_x.get_ptr_2D(), dpsix_vlbr3.get_ptr_2D(), &hRGint_thread);
this->cal_meshball_vlocal(
na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
dpsir_ylm_y.get_ptr_2D(), dpsiy_vlbr3.get_ptr_2D(), &hRGint_thread);
this->cal_meshball_vlocal(
na_grid, LD_pool, block_iw.data(), block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
na_grid, LD_pool, block_size.data(), block_index.data(), grid_index, cal_flag.get_ptr_2D(),
dpsir_ylm_z.get_ptr_2D(), dpsiz_vlbr3.get_ptr_2D(), &hRGint_thread);
}

Expand Down
20 changes: 0 additions & 20 deletions source/module_hamilt_lcao/module_gint/grid_index.h
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6 changes: 5 additions & 1 deletion source/module_hamilt_lcao/module_gint/grid_meshcell.h
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Expand Up @@ -18,6 +18,10 @@ class Grid_MeshCell: public Grid_MeshK
int nbzp_start,nbzp;
// save the position of each meshcell.
std::vector<std::vector<double>> meshcell_pos;

private:
// latvec0 and GT are not used in current code.
// these two variables may be removed in the future.
ModuleBase::Matrix3 meshcell_latvec0;
ModuleBase::Matrix3 meshcell_GT;

Expand Down Expand Up @@ -45,7 +49,7 @@ class Grid_MeshCell: public Grid_MeshK
const int &nbzp_in);

void init_latvec(const UnitCell &ucell);
void init_meshcell_pos(void);
void init_meshcell_pos();

};

Expand Down
42 changes: 17 additions & 25 deletions source/module_hamilt_lcao/module_gint/grid_meshk.cpp
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Expand Up @@ -31,25 +31,14 @@ int Grid_MeshK::cal_Rindex(const int &u1, const int &u2, const int &u3)const
return (x3 + x2 * this->nu3 + x1 * this->nu2 * this->nu3);
}

void Grid_MeshK::init_ucell_para(void)
ModuleBase::Vector3<int> Grid_MeshK::get_ucell_coords(const int &Rindex)const
{
this->max_ucell_para=std::vector<int>(3,0);
this->max_ucell_para[0]=this->maxu1;
this->max_ucell_para[1]=this->maxu2;
this->max_ucell_para[2]=this->maxu3;

this->min_ucell_para=std::vector<int>(3,0);
this->min_ucell_para[0]=this->minu1;
this->min_ucell_para[1]=this->minu2;
this->min_ucell_para[2]=this->minu3;

this->num_ucell_para=std::vector<int>(4,0);
this->num_ucell_para[0]=this->nu1;
this->num_ucell_para[1]=this->nu2;
this->num_ucell_para[2]=this->nu3;
this->num_ucell_para[3]=this->nutot;
}
const int x = ucell_index2x[Rindex];
const int y = ucell_index2y[Rindex];
const int z = ucell_index2z[Rindex];

return ModuleBase::Vector3<int>(x, y, z);
}

void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dze,const int& nbx, const int& nby, const int& nbz)
{
Expand All @@ -66,8 +55,10 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
this->minu2 = (-dye+1) / nby - 1;
this->minu3 = (-dze+1) / nbz - 1;

if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MaxUnitcell",maxu1,maxu2,maxu3);
if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MinUnitcell",minu1,minu2,minu3);
if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MaxUnitcell",maxu1,maxu2,maxu3);
}
if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"MinUnitcell",minu1,minu2,minu3);
}

//--------------------------------------
// number of unitcell in each direction.
Expand All @@ -77,9 +68,10 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
this->nu3 = maxu3 - minu3 + 1;
this->nutot = nu1 * nu2 * nu3;

init_ucell_para();
if(PARAM.inp.test_gridt)ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellNumber",nu1,nu2,nu3);
if(PARAM.inp.out_level != "m") ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellTotal",nutot);
if(PARAM.inp.test_gridt) {ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellNumber",nu1,nu2,nu3);
}
if(PARAM.inp.out_level != "m") { ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"UnitCellTotal",nutot);
}


this->ucell_index2x = std::vector<int>(nutot, 0);
Expand All @@ -97,9 +89,9 @@ void Grid_MeshK::cal_extended_cell(const int &dxe, const int &dye, const int &dz
const int cell = cal_Rindex(i,j,k);
assert(cell<nutot);

this->ucell_index2x[cell] = i-minu1;
this->ucell_index2y[cell] = j-minu2;
this->ucell_index2z[cell] = k-minu3;
this->ucell_index2x[cell] = i;
this->ucell_index2y[cell] = j;
this->ucell_index2z[cell] = k;

}
}
Expand Down
22 changes: 10 additions & 12 deletions source/module_hamilt_lcao/module_gint/grid_meshk.h
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Expand Up @@ -2,29 +2,23 @@
#define GRID_MESHK_H
#include "module_base/global_function.h"
#include "module_base/global_variable.h"
#include "module_base/vector3.h"

class Grid_MeshK
{
public:
Grid_MeshK();
~Grid_MeshK();
// from 1D index to unitcell.
std::vector<int> ucell_index2x;
std::vector<int> ucell_index2y;
std::vector<int> ucell_index2z;

// the unitcell parameters.
std::vector<int> max_ucell_para;
std::vector<int> min_ucell_para;
std::vector<int> num_ucell_para;

// calculate the index of unitcell.
int cal_Rindex(const int& u1, const int& u2, const int& u3)const;

ModuleBase::Vector3<int> get_ucell_coords(const int& Rindex)const;

/// move operator for the next ESolver to directly use its infomation
Grid_MeshK& operator=(Grid_MeshK&& rhs) = default;

protected:
private:
// the max and the min unitcell.
int maxu1;
int maxu2;
Expand All @@ -40,11 +34,15 @@ class Grid_MeshK
int nu3;
int nutot;

// from 1D index to unitcell.
std::vector<int> ucell_index2x;
std::vector<int> ucell_index2y;
std::vector<int> ucell_index2z;

protected:
// calculate the extended unitcell.
void cal_extended_cell(const int &dxe, const int &dye, const int &dze,
const int& nbx, const int& nby, const int& nbz);
// initialize the unitcell parameters.
void init_ucell_para(void);
};

#endif
17 changes: 0 additions & 17 deletions source/module_hamilt_lcao/module_gint/grid_technique.h
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@@ -1,7 +1,6 @@
#ifndef GRID_TECHNIQUE_H
#define GRID_TECHNIQUE_H

#include "grid_index.h"
#include "grid_meshball.h"
#include "module_basis/module_ao/ORB_read.h"
#include "module_basis/module_ao/parallel_orbitals.h"
Expand Down Expand Up @@ -84,9 +83,6 @@ class Grid_Technique : public Grid_MeshBall {
std::vector<std::vector<double>> dpsi_u;
std::vector<std::vector<double>> d2psi_u;

// indexes for nnrg -> orbital index + R index
std::vector<gridIntegral::gridIndex> nnrg_index;

// Determine whether the grid point integration is initialized.
bool init_malloced;

Expand Down Expand Up @@ -132,19 +128,6 @@ class Grid_Technique : public Grid_MeshBall {
// store the information of atom pairs on this processor, used to initialize hcontainer.
// The meaning of ijr can be referred to in the get_ijr_info function in hcontainer.cpp.
std::vector<int> ijr_info;
int maxB1;
int maxB2;
int maxB3;

int minB1;
int minB2;
int minB3;

int nB1;
int nB2;
int nB3;

int nbox;

void cal_max_box_index();
// atoms on meshball
Expand Down
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