update_cell.h File Reference

#include "unitcell_data.h"
#include "unitcell.h"

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Namespaces
namespace	unitcell

Functions
void	unitcell::remake_cell (Lattice &lat)
void	unitcell::setup_cell_after_vc (UnitCell &ucell, std::ofstream &log)
void	unitcell::periodic_boundary_adjustment (Atom *atoms, const ModuleBase::Matrix3 &latvec, const int ntype)
	check the boundary of the cell, for each atom,the taud in three directions should be in the range of [-1,1)
void	unitcell::update_pos_tau (const Lattice &lat, const double *pos, const int ntype, const int nat, Atom *atoms)
	update the position and tau of the atoms
void	unitcell::update_pos_taud (const Lattice &lat, const double *posd_in, const int ntype, const int nat, Atom *atoms)
	update the position and tau of the atoms
void	unitcell::update_pos_taud (const Lattice &lat, const ModuleBase::Vector3< double > *posd_in, const int ntype, const int nat, Atom *atoms)
	update the velocity of the atoms
void	unitcell::update_vel (const ModuleBase::Vector3< double > *vel_in, const int ntype, const int nat, Atom *atoms)
	update the velocity of the atoms