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Merged
mohanchen merged 3 commits into from
Mar 19, 2026
Merged

add const for variable functions #7037

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c9ea546
add const for variable functions
PeizeLin Mar 17, 2026
0597133
add const for variable functions
PeizeLin Mar 18, 2026
6b704a6
Merge branch 'develop' into const_func_1
mohanchen Mar 18, 2026
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8 changes: 4 additions & 4 deletions source/source_base/complexarray.cpp
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Expand Up @@ -85,7 +85,7 @@ void ComplexArray::operator=(const std::complex < double> c){
const int size = this->getSize();
for (int i = 0; i < size; i++)
ptr[i] = c;}
ComplexArray ComplexArray::operator+(const ComplexArray &cd){
ComplexArray ComplexArray::operator+(const ComplexArray &cd) const{
const int size = this->getSize();
assert(size==cd.getSize());
ComplexArray cd2(*this);
Expand All @@ -98,7 +98,7 @@ void ComplexArray::operator+=(const ComplexArray & cd){
for (int i = 0; i < size; i++)
ptr[i] += cd.ptr[i];
}
ComplexArray ComplexArray::operator-(const ComplexArray &cd){
ComplexArray ComplexArray::operator-(const ComplexArray &cd) const{
const int size = this->getSize();
assert(size==cd.getSize());
ComplexArray cd2(*this);
Expand All @@ -123,7 +123,7 @@ ComplexArray operator*(const double r, const ComplexArray &cd){
for (int i = 0; i < size; i++)
cd2.ptr[i] *= r;
return cd2;}
ComplexArray ComplexArray::operator*(const double r){
ComplexArray ComplexArray::operator*(const double r) const{
ComplexArray cd2(*this);
const int size = this->getSize();
for (int i = 0; i < size; i++)
Expand All @@ -135,7 +135,7 @@ ComplexArray operator*(const std::complex < double> c, const ComplexArray &cd){
for (int i = 0; i < size; i++)
cd2.ptr[i] = c * cd.ptr[i];
return cd2;}
ComplexArray ComplexArray::operator*(const std::complex < double> c){
ComplexArray ComplexArray::operator*(const std::complex < double> c) const{
const int size = this->getSize();
ComplexArray cd(size);
for (int i = 0; i < size; i++)
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8 changes: 4 additions & 4 deletions source/source_base/complexarray.h
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Expand Up @@ -35,17 +35,17 @@ class ComplexArray
/// Assignment of scalar: all entries set to c.
void operator=(std::complex <double> c);
/// Add two ComplexArray
ComplexArray operator+(const ComplexArray &cd);
ComplexArray operator+(const ComplexArray &cd) const;
/// Accumulate sum of ComplexArray
void operator+=(const ComplexArray &cd);
/// Subtract two ComplexArray
ComplexArray operator-(const ComplexArray &cd);
ComplexArray operator-(const ComplexArray &cd) const;
/// Accumulate difference of arrays
void operator-=(const ComplexArray &cd);
/// Scale a ComplexArray by real r
ComplexArray operator*(const double r);
ComplexArray operator*(const double r) const;
/// Scale a ComplexArray by a std::complex number c
ComplexArray operator*(const std::complex <double> c);
ComplexArray operator*(const std::complex <double> c) const;
/// Scale a ComplexArray by real number in place
void operator*=(const double r);
/// Scale a ComplexArray by std::complex c in place
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2 changes: 1 addition & 1 deletion source/source_base/complexmatrix.cpp
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Expand Up @@ -438,7 +438,7 @@ std::ostream & ComplexMatrix::print( std::ostream & os, const double threshold_a
return os;
}

bool ComplexMatrix::checkreal(void)
bool ComplexMatrix::checkreal(void) const
{
const double tiny = 1e-12;
for(int i=0;i<this->nr;i++)
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2 changes: 1 addition & 1 deletion source/source_base/complexmatrix.h
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Expand Up @@ -62,7 +62,7 @@ class ComplexMatrix
std::ostream & print( std::ostream & os, const double threshold_abs=0.0, const double threshold_imag=0.0 ) const; // Peize Lin add 2021.09.08

// check if all the elements are real
bool checkreal(void);
bool checkreal(void) const;

using type=std::complex<double>; // Peiae Lin add 2022.08.08 for template
};
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2 changes: 1 addition & 1 deletion source/source_base/formatter.h
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Expand Up @@ -66,7 +66,7 @@ class FmtCore
*
* @return std::string
*/
const std::string& fmt() { return fmt_; }
const std::string& fmt() const { return fmt_; }
/**
* Python-style string functions will be implemented here as toolbox
*/
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4 changes: 2 additions & 2 deletions source/source_base/opt_CG.h
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Expand Up @@ -45,11 +45,11 @@ class Opt_CG
int& ifPD // if postive definit
);

double get_residual()
double get_residual() const
{
return sqrt(this->gg_);
};
int get_iter()
int get_iter() const
{
return this->iter_;
}
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2 changes: 1 addition & 1 deletion source/source_basis/module_nao/radial_set.cpp
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Expand Up @@ -138,7 +138,7 @@ void RadialSet::indexing()
}
}

const NumericalRadial& RadialSet::chi(const int l, const int izeta)
const NumericalRadial& RadialSet::chi(const int l, const int izeta) const
{
int i = index_map_[l * nzeta_max_ + izeta];
#ifdef __DEBUG
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2 changes: 1 addition & 1 deletion source/source_basis/module_nao/radial_set.h
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Expand Up @@ -159,7 +159,7 @@ class RadialSet
int nzeta_max() const { return nzeta_max_; }
int nchi() const { return nchi_; }

const NumericalRadial& chi(const int l, const int izeta);
const NumericalRadial& chi(const int l, const int izeta) const;
const NumericalRadial* cbegin() const { return chi_; }
const NumericalRadial* cend() const { return chi_ + nchi_; }
///@}
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8 changes: 4 additions & 4 deletions source/source_cell/pseudo.cpp
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Expand Up @@ -38,7 +38,7 @@ void pseudo::check_betar()
}
}

void pseudo::print_pseudo(std::ofstream& ofs)
void pseudo::print_pseudo(std::ofstream& ofs) const
{
print_pseudo_vl(ofs);
ofs << "\n pseudo : ";
Expand All @@ -50,7 +50,7 @@ void pseudo::print_pseudo(std::ofstream& ofs)
ofs << "\n ----------------------";
}

void pseudo::print_pseudo_atom(std::ofstream &ofs)
void pseudo::print_pseudo_atom(std::ofstream& ofs) const
{
print_pseudo_h(ofs);
ofs << "\n pseudo_atom : ";
Expand All @@ -66,15 +66,15 @@ void pseudo::print_pseudo_atom(std::ofstream &ofs)
}


void pseudo::print_pseudo_vl(std::ofstream &ofs)
void pseudo::print_pseudo_vl(std::ofstream& ofs) const
{
ofs << "\n pseudo_vl:";
print_pseudo_atom(ofs);
output::printr1_d(ofs, "vloc_at : ", vloc_at.data(), mesh);
ofs << "\n ----------------------------------- ";
}

void pseudo::print_pseudo_h(std::ofstream &ofs)
void pseudo::print_pseudo_h(std::ofstream& ofs) const
{
ofs << "\n pseudo_info :";
ofs << "\n nv " << nv;
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8 changes: 4 additions & 4 deletions source/source_cell/pseudo.h
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Expand Up @@ -82,10 +82,10 @@ class pseudo
*/
void check_betar();

void print_pseudo_h(std::ofstream& ofs);
void print_pseudo_atom(std::ofstream& ofs);
void print_pseudo_vl(std::ofstream& ofs);
void print_pseudo(std::ofstream& ofs);
void print_pseudo_h(std::ofstream& ofs) const;
void print_pseudo_atom(std::ofstream& ofs) const;
void print_pseudo_vl(std::ofstream& ofs) const;
void print_pseudo(std::ofstream& ofs) const;
};

#endif // PSEUDO_H
4 changes: 2 additions & 2 deletions source/source_cell/sep.cpp
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Expand Up @@ -74,7 +74,7 @@ int SepPot::read_sep(std::ifstream& ifs)
return 0;
}

void SepPot::print_sep_info(std::ofstream& ofs)
void SepPot::print_sep_info(std::ofstream& ofs) const
{
ofs << "\n sep_vl:";
ofs << "\n sep_info:";
Expand All @@ -84,7 +84,7 @@ void SepPot::print_sep_info(std::ofstream& ofs)
ofs << "\n strip electron" << strip_elec;
}

void SepPot::print_sep_vsep(std::ofstream& ofs)
void SepPot::print_sep_vsep(std::ofstream& ofs) const
{
ofs << "\n mesh " << mesh;
output::printr1_d(ofs, " r : ", r, mesh);
Expand Down
4 changes: 2 additions & 2 deletions source/source_cell/sep.h
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Expand Up @@ -29,8 +29,8 @@ class SepPot
double* rv = nullptr; /**< sep potential, but rV, unit: Ry */

int read_sep(std::ifstream& is);
void print_sep_info(std::ofstream& ofs);
void print_sep_vsep(std::ofstream& ofs);
void print_sep_info(std::ofstream& ofs) const;
void print_sep_vsep(std::ofstream& ofs) const;
#ifdef __MPI
void bcast_sep();
#endif /* ifdef __MPI */
Expand Down
2 changes: 1 addition & 1 deletion source/source_cell/test/support/mock_unitcell.cpp
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Expand Up @@ -40,4 +40,4 @@ void UnitCell::setup(const std::string& latname_in,

void cal_nelec(const Atom* atoms, const int& ntype, double& nelec) {}

void UnitCell::compare_atom_labels(const std::string &label1, const std::string &label2) {}
void UnitCell::compare_atom_labels(const std::string &label1, const std::string &label2) const {}
2 changes: 1 addition & 1 deletion source/source_cell/unitcell.cpp
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Expand Up @@ -469,7 +469,7 @@ void UnitCell::setup(const std::string& latname_in,
}


void UnitCell::compare_atom_labels(const std::string &label1, const std::string &label2)
void UnitCell::compare_atom_labels(const std::string& label1, const std::string& label2) const
{
if (label1!= label2) //'!( "Ag" == "Ag" || "47" == "47" || "Silver" == Silver" )'
{
Expand Down
2 changes: 1 addition & 1 deletion source/source_cell/unitcell.h
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Expand Up @@ -235,7 +235,7 @@ class UnitCell {

/// @brief check consistency between two atom labels from STRU and pseudo or
/// orb file
void compare_atom_labels(const std::string &label1, const std::string &label2);
void compare_atom_labels(const std::string& label1, const std::string& label2) const;
/// @brief get atomCounts, which is a map from element type to atom number
std::map<int, int> get_atom_Counts() const;
/// @brief get orbitalCounts, which is a map from element type to orbital
Expand Down
4 changes: 2 additions & 2 deletions source/source_esolver/esolver_lj.cpp
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Expand Up @@ -126,7 +126,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
}

double ESolver_LJ::LJ_energy(const double& d, const int& i, const int& j)
double ESolver_LJ::LJ_energy(const double& d, const int& i, const int& j) const
{
assert(d > 1e-6); // avoid atom overlap
const double r2 = d * d;
Expand All @@ -135,7 +135,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
return lj_c12(i, j) / (r6 * r6) - lj_c6(i, j) / r6;
}

ModuleBase::Vector3<double> ESolver_LJ::LJ_force(const ModuleBase::Vector3<double>& dr, const int& i, const int& j)
ModuleBase::Vector3<double> ESolver_LJ::LJ_force(const ModuleBase::Vector3<double>& dr, const int& i, const int& j) const
{
const double d = dr.norm();
assert(d > 1e-6); // avoid atom overlap
Expand Down
4 changes: 2 additions & 2 deletions source/source_esolver/esolver_lj.h
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Expand Up @@ -27,9 +27,9 @@ namespace ModuleESolver
void after_all_runners(UnitCell& ucell) override;

private:
double LJ_energy(const double& d, const int& i, const int& j);
double LJ_energy(const double& d, const int& i, const int& j) const;

ModuleBase::Vector3<double> LJ_force(const ModuleBase::Vector3<double>& dr, const int& i, const int& j);
ModuleBase::Vector3<double> LJ_force(const ModuleBase::Vector3<double>& dr, const int& i, const int& j) const;

void LJ_virial(const ModuleBase::Vector3<double>& force, const ModuleBase::Vector3<double>& dtau);

Expand Down
2 changes: 1 addition & 1 deletion source/source_esolver/esolver_of.h
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Expand Up @@ -99,7 +99,7 @@ class ESolver_OF : public ESolver_FP
void test_direction(double* dEdtheta, double** ptemp_phi, UnitCell& ucell);

// --------------------- interface to blas --------------------------
double inner_product(double* pa, double* pb, int length, double dV = 1)
double inner_product(double* pa, double* pb, int length, double dV = 1) const
{
double innerproduct = BlasConnector::dot(length, pa, 1, pb, 1);
innerproduct *= dV;
Expand Down
2 changes: 1 addition & 1 deletion source/source_hsolver/diago_cusolver.h
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Expand Up @@ -38,7 +38,7 @@ class DiagoCusolver
private:
#ifdef __MPI
// Function to check if ELPA handle needs to be created or reused in MPI settings
bool ifElpaHandle(const bool& newIteration, const bool& ifNSCF);
bool ifElpaHandle(const bool& newIteration, const bool& ifNSCF) const;
#endif
};

Expand Down
2 changes: 1 addition & 1 deletion source/source_hsolver/diago_elpa.cpp
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Expand Up @@ -211,7 +211,7 @@ void DiagoElpa<double>::diag_pool(hamilt::MatrixBlock<double>& h_mat,

#ifdef __MPI
template <typename T>
bool DiagoElpa<T>::ifElpaHandle(const bool& newIteration, const bool& ifNSCF) {
bool DiagoElpa<T>::ifElpaHandle(const bool& newIteration, const bool& ifNSCF) const {
int doHandle = false;
if (newIteration) {
doHandle = true;
Expand Down
2 changes: 1 addition & 1 deletion source/source_hsolver/diago_elpa.h
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Expand Up @@ -27,7 +27,7 @@ class DiagoElpa

private:
#ifdef __MPI
bool ifElpaHandle(const bool& newIteration, const bool& ifNSCF);
bool ifElpaHandle(const bool& newIteration, const bool& ifNSCF) const;
static int lastmpinum; // last using mpi;
#endif
};
Expand Down
10 changes: 5 additions & 5 deletions source/source_hsolver/parallel_k2d.h
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Expand Up @@ -44,15 +44,15 @@ class Parallel_K2D {
/// set the number of k-points
void set_kpar(int kpar);
/// get the number of k-points
int get_kpar() { return this->kpar_; }
int get_kpar() const { return this->kpar_; }
/// get my pool
int get_my_pool() { return this->MY_POOL; }
int get_my_pool() const { return this->MY_POOL; }
/// get pKpoints
Parallel_Kpoints* get_pKpoints() { return this->Pkpoints; }
Parallel_Kpoints* get_pKpoints() const { return this->Pkpoints; }
/// get p2D_global
Parallel_2D* get_p2D_global() { return this->P2D_global; }
Parallel_2D* get_p2D_global() const { return this->P2D_global; }
/// get p2D_pool
Parallel_2D* get_p2D_pool() { return this->P2D_pool; }
Parallel_2D* get_p2D_pool() const { return this->P2D_pool; }

/**
* the local Hk, Sk matrices in POOL_WORLD_K2D
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2 changes: 1 addition & 1 deletion source/source_io/module_output/csr_reader.cpp
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Expand Up @@ -163,7 +163,7 @@ SparseMatrix<T> csrFileReader<T>::getMatrix(int index) const

// function to get matrix using R coordinate
template <typename T>
SparseMatrix<T> csrFileReader<T>::getMatrix(int Rx, int Ry, int Rz)
SparseMatrix<T> csrFileReader<T>::getMatrix(int Rx, int Ry, int Rz) const
{
for (int i = 0; i < RCoordinates.size(); i++)
{
Expand Down
2 changes: 1 addition & 1 deletion source/source_io/module_output/csr_reader.h
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Expand Up @@ -57,7 +57,7 @@ class csrFileReader : public FileReader
int getNumberOfR() const;

// get sparse matrix of a specific R coordinate
SparseMatrix<T> getMatrix(int Rx, int Ry, int Rz);
SparseMatrix<T> getMatrix(int Rx, int Ry, int Rz) const;

// get matrix by using index
SparseMatrix<T> getMatrix(int index) const;
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2 changes: 1 addition & 1 deletion source/source_io/module_unk/berryphase.cpp
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Expand Up @@ -678,7 +678,7 @@ void berryphase::Macroscopic_polarization(const UnitCell& ucell,

std::string berryphase::outFormat(const double polarization,
const double modulus,
const ModuleBase::Vector3<double> project)
const ModuleBase::Vector3<double> project) const
{
std::stringstream outStr;
outStr << std::setw(12) << std::fixed << std::setprecision(7) << polarization << " (mod ";
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2 changes: 1 addition & 1 deletion source/source_io/module_unk/berryphase.h
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Expand Up @@ -78,7 +78,7 @@ class berryphase
const ModulePW::PW_Basis_K* wfcpw,
const K_Vectors& kv);

std::string outFormat(const double polarization, const double modulus, const ModuleBase::Vector3<double> project);
std::string outFormat(const double polarization, const double modulus, const ModuleBase::Vector3<double> project) const;
};

#endif
4 changes: 2 additions & 2 deletions source/source_io/module_wf/get_wf_lcao.cpp
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Expand Up @@ -589,14 +589,14 @@ void Get_wf_lcao::prepare_get_wf(std::ofstream& ofs_running)
ofs_running << std::setprecision(6);
}

int Get_wf_lcao::globalIndex(int localindex, int nblk, int nprocs, int myproc)
int Get_wf_lcao::globalIndex(int localindex, int nblk, int nprocs, int myproc) const
{
const int iblock = localindex / nblk;
const int gIndex = (iblock * nprocs + myproc) * nblk + localindex % nblk;
return gIndex;
}

int Get_wf_lcao::localIndex(int globalindex, int nblk, int nprocs, int& myproc)
int Get_wf_lcao::localIndex(int globalindex, int nblk, int nprocs, int& myproc) const
{
myproc = int((globalindex % (nblk * nprocs)) / nblk);
return int(globalindex / (nblk * nprocs)) * nblk + globalindex % nblk;
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4 changes: 2 additions & 2 deletions source/source_io/module_wf/get_wf_lcao.h
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Expand Up @@ -56,9 +56,9 @@ class Get_wf_lcao
const double* const* const rho,
psi::Psi<std::complex<double>>& wfc_g);

int globalIndex(int localindex, int nblk, int nprocs, int myproc);
int globalIndex(int localindex, int nblk, int nprocs, int myproc) const;

int localIndex(int globalindex, int nblk, int nprocs, int& myproc);
int localIndex(int globalindex, int nblk, int nprocs, int& myproc) const;

#ifdef __MPI
template <typename T>
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