unitcell_data.h

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#ifndef UNITCELL_DATA_H
#define UNITCELL_DATA_H
 
#include "source_base/intarray.h"
#include "source_base/matrix3.h"
struct Lattice
{
    std::string Coordinate = "Direct"; // "Direct" or "Cartesian" or "Cartesian_angstrom"
    std::string latName = "none";      // Lattice name
    double lat0 = 0.0;                 // Lattice constant(bohr)(a.u.)
    double lat0_angstrom = 0.0;        // Lattice constant(angstrom)
    double tpiba = 0.0;                // 2*pi / lat0;
    double tpiba2 = 0.0;               // tpiba ^ 2
    double omega = 0.0;                // the volume of the unit cell
    int* lc = new int[3];              // Change the lattice vectors or not
 
    ModuleBase::Matrix3 latvec = ModuleBase::Matrix3();           // Unitcell lattice vectors
    ModuleBase::Vector3<double> a1, a2, a3;                       // Same as latvec, just at another form.
    ModuleBase::Vector3<double> latcenter;                        // (a1+a2+a3)/2 the center of vector
    ModuleBase::Matrix3 latvec_supercell = ModuleBase::Matrix3(); // Supercell lattice vectors
    ModuleBase::Matrix3 G = ModuleBase::Matrix3();                // reciprocal lattice vector (2pi*inv(R) )
    ModuleBase::Matrix3 GT = ModuleBase::Matrix3();               // traspose of G
    ModuleBase::Matrix3 GGT = ModuleBase::Matrix3();              // GGT = G*GT
    ModuleBase::Matrix3 invGGT = ModuleBase::Matrix3();           // inverse G
 
    ~Lattice()
    {
        delete[] lc;
    }
};
 
//========================================================
// relationship between:
// ntype, it
// nat, iat
// atoms[it].na, ia,
// atoms[it].nw, iw
//
// if know it ==> atoms[it].na; atoms[it].nw
// if know iat ==> it; ia;
// if know ia, mush have known it ==> iat
// if know iwt, must have known it, ia ==> iwt
//========================================================
struct Statistics
{
    int ntype = 0;                 // number of atom species in UnitCell
    int nat = 0;                   // total number of atoms of all species in unitcell
    int* iat2it = nullptr;         // iat==>it, distinguish a atom belong to which type
    int* iat2ia = nullptr;         // iat==>ia
    int* iwt2iat = nullptr;        // iwt ==> iat.
    int* iwt2iw = nullptr;         // iwt ==> iw, Peize Lin add 2018-07-02
    ModuleBase::IntArray itia2iat; //(it, ia)==>iat, the index in nat, add 2009-3-2 by mohan
    int namax = 0;                 // the max na among all atom species
    int nwmax = 0;                 // the max nw among all atom species
 
    ~Statistics()
    {
        delete[] iat2it;
        delete[] iat2ia;
        delete[] iwt2iat;
        delete[] iwt2iw;
    }
};
 
#endif