md_func.cpp File Reference

#include "md_func.h"
#include "source_base/global_variable.h"
#include "source_base/timer.h"

Include dependency graph for md_func.cpp:

Namespaces
namespace	MD_func
	base functions in md

Functions
double	MD_func::gaussrand ()
	generate a Gaussian random number
double	MD_func::kinetic_energy (const int &natom, const ModuleBase::Vector3< double > *vel, const double *allmass)
	calculate the ionic kinetic energy
void	MD_func::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)
	calculate the total stress tensor
void	MD_func::read_vel (const UnitCell &unit_in, ModuleBase::Vector3< double > *vel)
	read in atomic velocities from STRU
void	MD_func::rescale_vel (const int &natom, const double &temperature, const double *allmass, const int &frozen_freedom, ModuleBase::Vector3< double > *vel)
	rescale the velocity to the target temperature
void	MD_func::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)
	generate atomic velocities that satisfy the Boltzmann distribution
void	MD_func::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)
	initialize the atomic velocities
void	MD_func::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)
	calculate energy, forces and virial tensor
void	MD_func::print_stress (std::ofstream &ofs, const ModuleBase::matrix &virial, const ModuleBase::matrix &stress)
	output the stress information
void	MD_func::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)
	dump the md information
void	MD_func::get_mass_mbl (const UnitCell &unit_in, double *allmass, ModuleBase::Vector3< int > &frozen, ModuleBase::Vector3< int > *ionmbl)
	obtain the atomic mass and whether the freedom is fixed
double	MD_func::target_temp (const int &istep, const int &nstep, const double &tfirst, const double &tlast)
	get the target temperature of the current md step
double	MD_func::current_temp (double &kinetic, const int &natom, const int &frozen_freedom, const double *allmass, const ModuleBase::Vector3< double > *vel)
	get the current temperature
void	MD_func::temp_vector (const int &natom, const ModuleBase::Vector3< double > *vel, const double *allmass, ModuleBase::matrix &t_vector)
	get the temperature vectors
void	MD_func::current_md_info (const int &my_rank, const std::string &file_dir, int &md_step, double &temperature)
	determine thr current md step and temperature