update_cell.h

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#ifndef UPDATE_CELL_H
#define UPDATE_CELL_H
 
#include "unitcell_data.h"
#include "unitcell.h"  
 
/*
this file is used to update the cell,contains the following functions:
1. remake_cell: for constrained vc-relaxation where type of lattice 
is fixed, adjust the lattice vectors
2. setup_cell_after_vc: setup cell after vc-relaxation
the functions are defined in the namespace UnitCell,
Accually, the functions are focused on the cell-relax part functions
of the UnitCell class.
3. periodic_boundary_adjustment: adjust the boundary of the cell
4. update_pos_tau: update the Cartesian coordinate  postion of the atoms
*/
namespace unitcell
{
    // for constrained vc-relaxation where type of lattice
    // is fixed, adjust the lattice vectors
    void remake_cell(Lattice& lat);
 
    void setup_cell_after_vc(UnitCell& ucell, std::ofstream& log);
    
    void periodic_boundary_adjustment(Atom* atoms,
                                      const ModuleBase::Matrix3& latvec,
                                      const int ntype);
 
    void update_pos_tau(const Lattice& lat,
                        const double* pos,
                        const int ntype,
                        const int nat,
                        Atom* atoms);
    
    void update_pos_taud(const Lattice& lat,
                         const double* posd_in,
                         const int ntype,
                         const int nat,
                         Atom* atoms);
    void update_pos_taud(const Lattice& lat,
                         const ModuleBase::Vector3<double>* posd_in,
                         const int ntype,
                         const int nat,
                         Atom* atoms);
    void update_vel(const ModuleBase::Vector3<double>* vel_in,
                    const int ntype,
                    const int nat,
                    Atom* atoms);
}
//
#endif // UPDATE_CELL_H