#include "source_esolver/esolver.h"
#include <mpi.h>

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Namespaces
namespace	MD_func
	base functions in md

Functions
double	MD_func::gaussrand ()
	generate a Gaussian random number

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::read_vel (const UnitCell &unit_in, ModuleBase::Vector3< double > *vel)
	read in atomic velocities from STRU

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::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::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

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::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

Namespaces

Functions