atom_spec.h

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#ifndef ATOM_H
#define ATOM_H
 
#include "atom_pseudo.h"
class Atom
{
  public:
    // constructor and destructor
    Atom();
    ~Atom();
 
    Atom_pseudo ncpp;
    double mass = 0.0;                         // the mass of atom
    std::vector<ModuleBase::Vector3<int>> mbl; // whether the atoms can move or not
    bool flag_empty_element = false;           // whether is the empty element for bsse.    Peize Lin add 2021.04.07
 
    std::vector<int> iw2m; // use iw to find m
    std::vector<int> iw2n; // use iw to find n
    std::vector<int> iw2l; // use iw to find L
    std::vector<int> iw2_ylm;
    std::vector<bool> iw2_new;
    int nw = 0; // number of local orbitals (l,n,m) of this type
 
    void set_index();
 
    int type = 0; // Index of atom type
    int na = 0;   // Number of atoms in this type.
 
    int nwl = 0;             // max L(Angular momentum) (for local basis)
    double Rcut = 0.0;       // pengfei Li 16-2-29
    std::vector<int> l_nchi; // number of chi for each L
    int stapos_wf = 0;       // start position of wave functions
 
    std::string label = "\0";                     // atomic symbol
    std::vector<ModuleBase::Vector3<double>> tau; // Cartesian coordinates of each atom in this type.
    std::vector<ModuleBase::Vector3<double>> dis; // direct displacements of each atom in this type in current step  liuyu modift 2023-03-22
    std::vector<ModuleBase::Vector3<double>> taud;  // Direct coordinates of each atom in this type.
    std::vector<ModuleBase::Vector3<int>> boundary_shift;  // record for periodic boundary adjustment.
    std::vector<ModuleBase::Vector3<double>> vel;   // velocities of each atom in this type.
    std::vector<ModuleBase::Vector3<double>> force; // force acting on each atom in this type.
    std::vector<ModuleBase::Vector3<double>> lambda; // Lagrange multiplier for each atom in this type. used in deltaspin
    std::vector<ModuleBase::Vector3<int>> constrain; // constrain for each atom in this type. used in deltaspin
    std::string label_orb = "\0";                    // atomic Element symbol in the orbital file of lcao
 
    std::vector<double> mag;
    std::vector<double> angle1; // spin angle, added by zhengdy-soc
    std::vector<double> angle2;
    std::vector<ModuleBase::Vector3<double>> m_loc_;
    // Coulomb potential v(r) = z/r
    // It is a local potentail, and has no non-local potential parts.
    bool coulomb_potential = false;
    void print_Atom(std::ofstream& ofs);
    void update_force(ModuleBase::matrix& fcs);
#ifdef __MPI
    void bcast_atom();
    void bcast_atom2();
#endif
};
 
#endif // Atomspec