global_function.h

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#ifndef GLOBAL_FUNCTION_H
#define GLOBAL_FUNCTION_H
 
#include "module_external/blas_connector.h"
#include "global_function-func_each_2.h" // Peize Lin add 2016-09-07
#include "global_variable.h"
#include "tool_check.h" // mohan add 2021-05-08
#include "tool_quit.h"  // mohan add 2021-05-07
#include "tool_title.h" // mohan add 2021-05-05
 
#include <cassert>
#include <complex>
#include <fstream>
#include <iomanip>
#include <iostream>
#include <sstream>
#include <string>
#include <valarray>
#include <vector>
 
namespace ModuleBase
{
namespace GlobalFunc
{
 
void NOTE(const std::string& words);
void NEW_PART(const std::string& words);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : OUT( output date for checking )
// NAME : OUT( output date into file "ofs")
// NAME : OUTP( output parameters )
//==========================================================
void OUT(std::ofstream& ofs, const std::string& name);
 
template <class T>
void OUT(std::ofstream& ofs, const std::string& name, const T& a)
{
    std::stringstream name2;
    name2 << name;
    ofs << " " << std::setw(40) << name2.str() << " = " << a << std::endl;
    //  ofs << " " << name << a << std::endl;
    return;
}
 
template <class T>
void OUT(std::ofstream& ofs, const std::string& name, const T& x, const T& y)
{
    ofs << " " << std::setw(40) << name << " = [ " << x << ", " << y << " ]" << std::endl;
    //  ofs << " " << name << a << std::endl;
    return;
}
 
template <class T>
void OUT(std::ofstream& ofs, const std::string& name, const T& x, const T& y, const T& z)
{
    ofs << " " << std::setw(40) << name << " = [ " << x << ", " << y << ", " << z << " ]" << std::endl;
    return;
}
 
// output parameters and explanations
template <class T>
void OUTP(std::ofstream& ofs, const std::string& name, const T& a, const std::string& explanation = "")
{
    ofs << std::setw(30) << name << " " << a << " #" << explanation << std::endl;
}
 
template <class T>
void OUT(const std::string& name, const T& a)
{
    std::cout << " " << std::setw(40) << name << " = " << a << std::endl;
    //  std::cout << " " << name << a << std::endl;
    return;
}
 
void OUT_TIME(const std::string& name, time_t& start, time_t& end);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : MAKE_DIR( make dir ,using system function)
//==========================================================
void MAKE_DIR(const std::string& file);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : AUTO_SET( auto_set variables )
//==========================================================
template <class T>
void AUTO_SET(const std::string& name, const T& a)
{
    GlobalV::ofs_warning << " AUTO_SET " << name << " to " << a << std::endl;
    return;
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : DONE( ouput information(time) on screen and log)
//        we can regard it as a milestone.
//==========================================================
void DONE(std::ofstream& ofs, const std::string& description, bool only_rank0 = false);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : ZEROS
// set elements of u as zero which u is 1_d std::complex array
//==========================================================
template <class T, class TI>
inline void ZEROS(std::complex<T>* u, const TI n) // Peize Lin change int to TI at 2020.03.03
{
    assert(n >= 0);
    for (TI i = 0; i < n; i++)
    {
        u[i] = std::complex<T>(0.0, 0.0);
    }
    return;
}
 
template <class T, class TI>
inline void ZEROS(T* u, const TI n) // Peize Lin change int to TI at 2020.03.03
{
    assert(n >= 0);
    for (TI i = 0; i < n; i++)
    {
        u[i] = 0;
    }
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : TEST_LEVEL
// control the test_level
//==========================================================
void TEST_LEVEL(const std::string& name, bool disable);
 
//==========================================================
// GLOBAL FUNCTION :
//==========================================================
template <class T>
static void READ_VALUE(std::ifstream& ifs, T& v)
{
    ifs >> v;
    std::string line;
    getline(ifs, line);
    return;
}
 
//-------------------------------------------------------------
//-------------------------------------------------------------
bool SCAN_BEGIN(std::ifstream& ifs, 
                const std::string& TargetName, 
                const bool restart = true, 
                const bool ifwarn = true);
 
//-------------------------------------------------------------
// The `SCAN_LINE_BEGIN` function efficiently searches 
// text files for specified keywords while ignoring comment
// lines and whitespace. It skips any line starting with '#' 
//-------------------------------------------------------------
bool SCAN_LINE_BEGIN(std::ifstream& ifs, 
                const std::string& TargetName, 
                const bool restart = true, 
                const bool ifwarn = true);
 
void SCAN_END(std::ifstream& ifs, const std::string& TargetName, const bool ifwarn = true);
 
template <class T>
static inline void DCOPY(const T& a, T& b, const int& dim)
{
    for (int i = 0; i < dim; ++i) {
        b[i] = a[i];
    }
}
 
template <typename T>
inline void DCOPY(const T* a, T* b, const int& dim) {
    for (int i = 0; i < dim; ++i) {
        b[i] = a[i];
    }
}
 
template <typename T>
inline void COPYARRAY(const T* a, T* b, const long dim);
 
template <>
inline void COPYARRAY(const std::complex<double>* a, std::complex<double>* b, const long dim)
{
    const int one = 1;
    zcopy_(&dim, a, &one, b, &one);
}
 
template <>
inline void COPYARRAY(const double* a, double* b, const long dim)
{
    const int one = 1;
    dcopy_(&dim, a, &one, b, &one);
}
 
void BLOCK_HERE(const std::string& description);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : VECTOR_TO_PTR
// change std::vector to pointer
// Peize Lin add 2016-02-25
//==========================================================
template <class T>
static inline T* VECTOR_TO_PTR(std::vector<T>& v)
{
    return &(v[0]);
}
template <class T>
static inline T* VECTOR_TO_PTR(std::valarray<T>& v)
{
    return &(v[0]);
}
 
template <class T>
static inline const T* VECTOR_TO_PTR(const std::vector<T>& v)
{
    return &(v[0]);
}
template <class T>
static inline const T* VECTOR_TO_PTR(const std::valarray<T>& v)
{
    return &(v[0]);
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : TO_STRING
// change number to std::string
// example: 233 -> "233"
// Peize Lin add 2016-07-18
//==========================================================
template <typename T>
std::string TO_STRING(const T& t, const int n=20)       // n=20 since LDBL_EPSILON is 1E-16 or 1E-19
{
    std::stringstream newstr;
    newstr << std::setprecision(n) << t;
    return newstr.str();
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : MAP_EXIST
// find whether exists the std::map index
// if exist return the ptr called, else return nullptr
// example: map_exist(ms,i,j,k) -> try to find ms[i][j][k]
// Peize Lin add 2018-07-16
//==========================================================
template <typename T_map, typename T_key1>
inline void* MAP_EXIST(T_map& ms, const T_key1& key1)
{
    auto ms1 = ms.find(key1);
    if (ms1 == ms.end()) {
        return nullptr;
    }
    return static_cast<void*>(&ms1->second);
}
 
template <typename T_map, typename T_key1, typename... T_key_tail>
inline void* MAP_EXIST(T_map& ms, const T_key1& key1, const T_key_tail&... key_tail)
{
    auto ms1 = ms.find(key1);
    if (ms1 == ms.end()) {
        return nullptr;
    }
    return MAP_EXIST(ms1->second, key_tail...);
}
 
template <typename T_map, typename T_key1>
inline const void* MAP_EXIST(const T_map& ms, const T_key1& key1)
{
    auto ms1 = ms.find(key1);
    if (ms1 == ms.end()) {
        return nullptr;
    }
    return static_cast<const void*>(&ms1->second);
}
 
template <typename T_map, typename T_key1, typename... T_key_tail>
inline const void* MAP_EXIST(const T_map& ms, const T_key1& key1, const T_key_tail&... key_tail)
{
    auto ms1 = ms.find(key1);
    if (ms1 == ms.end()) {
        return nullptr;
    }
    return MAP_EXIST(ms1->second, key_tail...);
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : MemAvailable
// read /proc/meminfo
// unit: kB
// Peize Lin add 2019-12-21
//==========================================================
size_t MemAvailable();
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : DELETE_MUL_PTR
// delete Multi-dimensional array pointer
// example:
//      int*** v;
//      DELETE_MUL_PTR(v,N1,N2);
//  ->  for(int i1=0; i1<N1; ++i1){
//          for(int i2=0; i2<N2; ++i2){
//              delete[] v[i1][i2]; v[i1][i2]=nullptr;  }
//          delete[] v[i1]; v[i1]=nullptr;  }
//      delete[] v; v=nullptr;
// Peize Lin add 2021-05-09
//==========================================================
template <typename T_element>
static inline void DELETE_MUL_PTR(T_element* v)
{
    delete[] v;
    v = nullptr;
}
template <typename T_element, typename T_N_first, typename... T_N_tail>
static inline void DELETE_MUL_PTR(T_element* v, const T_N_first N_first, const T_N_tail... N_tail)
{
    for (T_N_first i = 0; i < N_first; ++i) {
        DELETE_MUL_PTR(v[i], N_tail...);
    }
    delete[] v;
    v = nullptr;
}
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : FREE_MUL_PTR
// delete Multi-dimensional array pointer
// example:
//      int*** v;
//      DELETE_MUL_PTR(v,N1,N2);
//  ->  for(int i1=0; i1<N1; ++i1){
//          for(int i2=0; i2<N2; ++i2){
//              free(v[i1][i2]);    v[i1][i2]=nullptr;  }
//          free(v[i1]);    v[i1]=nullptr;  }
//      free(v);    v=nullptr;
// Peize Lin add 2021-05-09
//==========================================================
template <typename T_element>
static inline void FREE_MUL_PTR(T_element* v)
{
    free(v);
    v = nullptr;
}
template <typename T_element, typename T_N_first, typename... T_N_tail>
static inline void FREE_MUL_PTR(T_element* v, const T_N_first N_first, const T_N_tail... N_tail)
{
    for (T_N_first i = 0; i < N_first; ++i) {
        FREE_MUL_PTR(v[i], N_tail...);
    }
    free(v);
    v = nullptr;
}
 
template <typename T>
T ddot_real(const int& dim, const std::complex<T>* psi_L, const std::complex<T>* psi_R, const bool reduce = true);
 
//==========================================================
// GLOBAL FUNCTION :
// NAME : IS_COLUMN_MAJOR_KS_SOLVER
// check ks_solver requires column major or not
//==========================================================
static inline bool IS_COLUMN_MAJOR_KS_SOLVER(std::string ks_solver)
{
    return ks_solver == "genelpa" || ks_solver == "elpa" || ks_solver == "scalapack_gvx" || ks_solver == "cusolver"
           || ks_solver == "cusolvermp" || ks_solver == "cg_in_lcao" || ks_solver == "pexsi" || ks_solver == "lapack";
}
 
} // namespace GlobalFunc
} // namespace ModuleBase
 
#endif