md_func.h

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#ifndef MD_FUNC_H
#define MD_FUNC_H
 
#include "source_esolver/esolver.h"
 
#ifdef __MPI
#include <mpi.h> // MPI functions
#endif
 
namespace MD_func
{
 
double gaussrand();
 
void init_vel(const UnitCell& unit_in,
              const int& my_rank,
              const bool& restart,
              double& temperature,
              double* allmass,
              int& frozen_freedom,
              ModuleBase::Vector3<int>* ionmbl,
              ModuleBase::Vector3<double>* vel);
 
void read_vel(const UnitCell& unit_in, ModuleBase::Vector3<double>* vel);
 
void rand_vel(const int& natom,
              const double& temperature,
              const double* allmass,
              const int& frozen_freedom,
              const ModuleBase::Vector3<int> frozen,
              const ModuleBase::Vector3<int>* ionmbl,
              const int& my_rank,
              ModuleBase::Vector3<double>* vel);
 
void rescale_vel(const int& natom,
                 const double& temperature,
                 const double* allmass,
                 const int& frozen_freedom,
                 ModuleBase::Vector3<double>* vel);
 
void force_virial(ModuleESolver::ESolver* p_esolver,
                  const int& istep,
                  UnitCell& unit_in,
                  double& potential,
                  ModuleBase::Vector3<double>* force,
                  const bool& cal_stress,
                  ModuleBase::matrix& virial);
double kinetic_energy(const int& natom, const ModuleBase::Vector3<double>* vel, const double* allmass);
 
void compute_stress(const UnitCell& unit_in,
                    const ModuleBase::Vector3<double>* vel,
                    const double* allmass,
                    const bool& cal_stress,
                    const ModuleBase::matrix& virial,
                    ModuleBase::matrix& stress);
 
void print_stress(std::ofstream& ofs, const ModuleBase::matrix& virial, const ModuleBase::matrix& stress);
 
void dump_info(const int& step,
               const std::string& global_out_dir,
               const UnitCell& unit_in,
               const Parameter& param_in,
               const ModuleBase::matrix& virial,
               const ModuleBase::Vector3<double>* force,
               const ModuleBase::Vector3<double>* vel);
 
void get_mass_mbl(const UnitCell& unit_in,
                  double* allmass,
                  ModuleBase::Vector3<int>& frozen,
                  ModuleBase::Vector3<int>* ionmbl);
 
double target_temp(const int& istep, const int& nstep, const double& tfirst, const double& tlast);
 
double current_temp(double& kinetic,
                    const int& natom,
                    const int& frozen_freedom,
                    const double* allmass,
                    const ModuleBase::Vector3<double>* vel);
 
void temp_vector(const int& natom,
                 const ModuleBase::Vector3<double>* vel,
                 const double* allmass,
                 ModuleBase::matrix& t_vector);
 
void current_md_info(const int& my_rank, const std::string& file_dir, int& md_step, double& temperature);
 
} // namespace MD_func
 
#endif // MD_FUNC_H