write_libxc_r.h

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//======================
// AUTHOR : Peize Lin
// DATE :   2024-09-12
//======================
 
#ifndef WRITE_LIBXC_R_H
#define WRITE_LIBXC_R_H
 
#ifdef USE_LIBXC
 
#include <vector>
#include <fstream>
 
    class Charge;
    namespace ModulePW{ class PW_Basis_Big; }
    namespace ModulePW{ class PW_Basis; }
 
namespace ModuleIO
{
    extern void write_libxc_r(
        const int order,
        const std::vector<int> &func_id,
        const int &nrxx, // number of real-space grid
        const double &omega, // volume of cell
        const double tpiba,
        const Charge &chr,
        const ModulePW::PW_Basis_Big &pw_big,
        const ModulePW::PW_Basis &pw_rhod);
    
  #ifdef __MPI
    extern void write_cube_core(
        std::ofstream &ofs_cube,
        const int bz,
        const int nbz,
        const int nplane,
        const int startz_current,
        const double*const data,
        const int nxy,
        const int nz,
        const int nld,
        const int n_data_newline);
  #else
    extern void write_cube_core(
        std::ofstream &ofs_cube,
        const double*const data,
        const int nxy,
        const int nz,
        const int n_data_newline);
  #endif
}
 
#endif // USE_LIBXC
 
#endif // WRITE_LIBXC_R_H