symmetry.h

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#ifndef SYMMETRY_H
#define SYMMETRY_H
 
#include "source_cell/unitcell_data.h"
#include "source_cell/atom_spec.h"
#include "source_base/timer.h"
#include "source_base/mathzone.h"
#include "source_base/constants.h"
#include "symmetry_basic.h"
 
namespace ModuleSymmetry
{
 
class Symmetry : public Symmetry_Basic
{
 
public:
 
    Symmetry() 
    {
        this->epsilon = 1e-6;
    };
    ~Symmetry() {};
 
    //symmetry flag for levels
    //-1 : no symmetry at all, k points would be total nks in KPT
    //0 : only basic time-reversal symmetry is considered, point k and -k would fold to k
    //1 : point group symmetry is considered
    static int symm_flag;
    static bool symm_autoclose; // controled by INPUT
    static bool pricell_loop;   
 
    void analy_sys(const Lattice& lat, const Statistics& st, Atom* atoms, std::ofstream& ofs_running);
 
    ModuleBase::Vector3<double> s1, s2, s3;
    ModuleBase::Vector3<double> a1, a2, a3; //primitive cell vectors(might be changed during the process of the program)
    ModuleBase::Vector3<double> p1, p2, p3; //primitive cell vectors
    
    int ntype=0;      //the number of atomic species
    int nat  =0;      //the number of all atoms
    int *na  =nullptr;//number of atoms for each species
    int *istart=nullptr; //start number of atom.
    int itmin_type=0; //the type has smallest number of atoms
    int itmin_start=0;
 
    // direct coordinates of atoms.
    double *newpos=nullptr;
    // positions of atoms after rotation.
    double *rotpos=nullptr;
    
    
    std::vector<ModuleBase::Vector3<double>> ptrans; // the translation vectors of the primitive cell in the input structure
    int ncell=1;    //the number of primitive cells within one supercell
    int *index=nullptr;
    
    double cel_const[6]={0.0};
    double pcel_const[6]={0.0}; //cel_const of primitive cell
    double pre_const[6]={0.0};  //cel_const of input configuration, first 3 is moduli of a1, a2, a3, last 3 is eular angle
 
    bool symflag_fft[48]={false};
    int sym_test=0;
    int pbrav=0;        //ibrav of primitive cell
    int real_brav=0;    // the real ibrav for the cell     pengfei Li 3-15-2022
    std::string ilattname;  //the bravais lattice type of the supercell
    std::string plattname;  //the bravais lattice type of the primitive cell
 
    ModuleBase::Matrix3 gmatrix[48];    //the rotation matrices for all space group operations
    ModuleBase::Matrix3 kgmatrix[48];   //the rotation matrices in reciprocal space
    ModuleBase::Vector3<double> gtrans[48];
    
    ModuleBase::Matrix3 symop[48];  //the rotation matrices for the pure bravais lattice
    int nop=0;  //the number of point group operations of the pure bravais lattice without basis
    int nrot=0; //the number of pure point group rotations
    int nrotk = -1;     //the number of all space group operations, >0 means the nrotk has been analyzed
    int max_nrotk = -1;  
    int pgnumber=0; //the serial number of point group
    int spgnumber=0;    //the serial number of point group in space group
    std::string pgname; //the Schoenflies name of the point group R in {R|0}
    std::string spgname;    //the Schoenflies name of the point group R in the space group {R|t}
 
    ModuleBase::Matrix3 optlat;     //the optimized-symmetry lattice
    ModuleBase::Matrix3 plat;       //the primitive lattice
 
    bool all_mbl = true;    
 
    int standard_lat(ModuleBase::Vector3<double>& a, 
                     ModuleBase::Vector3<double>& b, 
                     ModuleBase::Vector3<double>& c, 
                     double* celconst)const;
 
    void lattice_type(ModuleBase::Vector3<double> &v1,
                      ModuleBase::Vector3<double> &v2,
                      ModuleBase::Vector3<double> &v3, 
                      ModuleBase::Vector3<double> &v01, 
                      ModuleBase::Vector3<double> &v02, 
                      ModuleBase::Vector3<double> &v03,
                      double* cel_const, 
                      double* pre_const, 
                      int& real_brav, 
                      std::string& bravname, 
                      const Atom* atoms,
                      bool convert_atoms, 
                      double* newpos = nullptr)const;
 
    void getgroup(int& nrot, 
            int& nrotk, 
            std::ofstream& ofs_running, 
            const int& nop,
            const ModuleBase::Matrix3* symop, 
            ModuleBase::Matrix3* gmatrix, 
            ModuleBase::Vector3<double>* gtrans,
            double* pos, double* rotpos, int* index, 
            const int ntype, const int itmin_type, const int itmin_start, 
            int* istart, int* na)const;
 
    bool checksym(const ModuleBase::Matrix3 &s, 
            ModuleBase::Vector3<double>& gtrans,
            double* pos, double* rotpos, int* index, 
            const int itmin_type, const int ntype, const int itmin_start, 
            int* istart, int* na)const;
 
    void pricell(double* pos, const Atom* atoms);
 
    void rho_symmetry(double *rho, const int &nr1, const int &nr2, const int &nr3);
 
    void rhog_symmetry(std::complex<double> *rhogtot, int* ixyz2ipw, const int &nx, 
            const int &ny, const int &nz, const int & fftnx, const int &fftny, const int &fftnz);
 
    void symmetrize_vec3_nat(double* v)const;   // force
 
    void symmetrize_mat3(ModuleBase::matrix& sigma, const Lattice& lat)const; // stress
 
    //convert n rotation-matrices from sa on basis {a1, a2, a3} to sb on basis {b1, b2, b3}
    void gmatrix_convert(const ModuleBase::Matrix3* sa, ModuleBase::Matrix3* sb, 
            const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b)const;
 
    void gmatrix_convert_int(const ModuleBase::Matrix3* sa, ModuleBase::Matrix3* sb, 
            const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b)const;
 
    //convert n translation-vectors from va on basis {a1, a2, a3} to vb on basis {b1, b2, b3}
    void gtrans_convert(const ModuleBase::Vector3<double>* va, ModuleBase::Vector3<double>* vb, 
            const int n, const ModuleBase::Matrix3 &a, const ModuleBase::Matrix3 &b)const;
 
    void gmatrix_invmap(const ModuleBase::Matrix3* s, const int n, int* invmap) const;
 
    void hermite_normal_form(const ModuleBase::Matrix3 &s, ModuleBase::Matrix3 &H, ModuleBase::Matrix3 &b) const;
 
    int get_rotated_atom(int isym, int iat)const
    {
        if (!this->isym_rotiat_.empty()) { return this->isym_rotiat_[isym][iat]; }
        else { return -1; }
    }
 
    private:
 
    std::vector<std::vector<int>> isym_rotiat_;
 
    void set_atom_map(const Atom* atoms);
    bool is_all_movable(const Atom* atoms, const Statistics& st)const;
 
    // to be called in lattice_type
    void get_shortest_latvec(ModuleBase::Vector3<double> &a1, 
            ModuleBase::Vector3<double> &a2, ModuleBase::Vector3<double> &a3)const;
 
    void get_optlat(ModuleBase::Vector3<double> &v1, ModuleBase::Vector3<double> &v2, 
            ModuleBase::Vector3<double> &v3, ModuleBase::Vector3<double> &w1, 
            ModuleBase::Vector3<double> &w2, ModuleBase::Vector3<double> &w3, 
        int& real_brav, double* cel_const, double* tmp_const)const;
 
    bool magmom_same_check(const Atom* atoms)const;
 
    void analyze_magnetic_group(const Atom* atoms, const Statistics& st, int& nrot_out, int& nrotk_out);
};
}
 
#endif