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Refactor ModuleIO::read/write_cube() #5109

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Refactor ModuleIO::read/write_cube() #5109

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ee516c5
Refactor ModuleIO::read/write_cube()
PeizeLin Sep 15, 2024
8dabb3f
Refactor ModuleIO::write_cube_core()
PeizeLin Sep 15, 2024
b8974ec
Refactor ModuleIO::read_cube_core()
PeizeLin Sep 15, 2024
4a4dc26
Merge branch 'develop' into io_cube
PeizeLin Sep 20, 2024
f422399
add annotation in ModuleIO::read/write_cube_core()
PeizeLin Sep 20, 2024
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4 changes: 2 additions & 2 deletions source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -182,7 +182,7 @@ void Parallel_Grid::z_distribution(void)


#ifdef __MPI
void Parallel_Grid::zpiece_to_all(double *zpiece, const int &iz, double *rho)
void Parallel_Grid::zpiece_to_all(double *zpiece, const int &iz, double *rho) const
{
if(PARAM.inp.esolver_type == "sdft")
{
Expand Down Expand Up @@ -256,7 +256,7 @@ void Parallel_Grid::zpiece_to_all(double *zpiece, const int &iz, double *rho)
#endif

#ifdef __MPI
void Parallel_Grid::zpiece_to_stogroup(double *zpiece, const int &iz, double *rho)
void Parallel_Grid::zpiece_to_stogroup(double *zpiece, const int &iz, double *rho) const
{
assert(allocate);
//TITLE("Parallel_Grid","zpiece_to_all");
Expand Down
4 changes: 2 additions & 2 deletions source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h
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Expand Up @@ -21,8 +21,8 @@ class Parallel_Grid
const int &nczp, const int &nrxx, const int &nbz, const int &bz); //LiuXh add 20180606

#ifdef __MPI
void zpiece_to_all(double *zpiece, const int &iz, double *rho);
void zpiece_to_stogroup(double *zpiece, const int &iz, double *rho); //qainrui add for sto-dft 2021-7-21
void zpiece_to_all(double *zpiece, const int &iz, double *rho) const;
void zpiece_to_stogroup(double *zpiece, const int &iz, double *rho) const; //qainrui add for sto-dft 2021-7-21

void reduce_to_fullrho(double *rhotot, double *rhoin);
#endif
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100 changes: 69 additions & 31 deletions source/module_io/cube_io.h
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Expand Up @@ -8,45 +8,83 @@

namespace ModuleIO
{
bool read_cube(
extern bool read_cube(
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could you explain why you add extern here?

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Writing extern explicitly will ask the compiler to report an error if the functions in .h and .cpp are different.

#ifdef __MPI
Parallel_Grid* Pgrid,
const Parallel_Grid*const Pgrid,
#endif
int my_rank,
std::string esolver_type,
int rank_in_stogroup,
const int& is,
const int my_rank,
const std::string esolver_type,
const int rank_in_stogroup,
const int is,
std::ofstream& ofs_running,
const int& nspin,
const int nspin,
const std::string& fn,
double* data,
const int& nx,
const int& ny,
const int& nz,
double*const data,
const int nx,
const int ny,
const int nz,
double& ef,
const UnitCell* ucell,
const UnitCell*const ucell,
int& prenspin,
const bool& warning_flag = true);
const bool warning_flag = true);

void write_cube(
extern void write_cube(
#ifdef __MPI
const int& bz,
const int& nbz,
const int& nplane,
const int& startz_current,
const int bz,
const int nbz,
const int nplane,
const int startz_current,
#endif
const double* data,
const int& is,
const int& nspin,
const int& iter,
const double*const data,
const int is,
const int nspin,
const int iter,
const std::string& fn,
const int& nx,
const int& ny,
const int& nz,
const double& ef,
const UnitCell* ucell,
const int& precision = 11,
const int& out_fermi = 1); // mohan add 2007-10-17
const int nx,
const int ny,
const int nz,
const double ef,
const UnitCell*const ucell,
const int precision = 11,
const int out_fermi = 1); // mohan add 2007-10-17


extern void read_cube_core_match(
std::ifstream &ifs,
#ifdef __MPI
const Parallel_Grid*const Pgrid,
const bool flag_read_rank,
#endif
double*const data,
const int nxy,
const int nz);

extern void read_cube_core_mismatch(
std::ifstream &ifs,
#ifdef __MPI
const Parallel_Grid*const Pgrid,
const bool flag_read_rank,
#endif
double*const data,
const int nx,
const int ny,
const int nz,
const int nx_read,
const int ny_read,
const int nz_read);

extern void write_cube_core(
std::ofstream &ofs_cube,
#ifdef __MPI
const int bz,
const int nbz,
const int nplane,
const int startz_current,
#endif
const double*const data,
const int nxy,
const int nz,
const int n_data_newline);

/**
* @brief The trilinear interpolation method
Expand Down Expand Up @@ -78,15 +116,15 @@ void write_cube(
* @param nz the dimension of grids along z
* @param data the interpolated results
*/
void trilinear_interpolate(std::ifstream& ifs,
extern void trilinear_interpolate(std::ifstream& ifs,
const int& nx_read,
const int& ny_read,
const int& nz_read,
const int& nx,
const int& ny,
const int& nz,
#ifdef __MPI
double** data
std::vector<std::vector<double>> &data
#else
double* data
#endif
Expand Down
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