symmetry_basic.h

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//==========================================================
// AUTHOR : Zhengpan , mohan , spshu
// DATE : 2007-9
//==========================================================
#ifndef SYMMETRY_BASIC_H
#define SYMMETRY_BASIC_H
#include "symm_other.h"
#include "source_base/mymath.h"
#include "source_base/ylm.h"
#include "source_base/matrix3.h"
namespace ModuleSymmetry
{
class Symmetry_Basic
{
    public:
 
        Symmetry_Basic() {};
        ~Symmetry_Basic() {};
 
    double epsilon;        
    double epsilon_input;   
 
    // control accuray
    bool equal(const double &m, const double &n)const;
    void check_boundary(double &x)const;
    double get_translation_vector(const double& x1, const double& x2)const;
    void check_translation(double &x, const double &t) const;
    double check_diff(const double& x1, const double& x2) const;
    
    void veccon(
            double *va,
            double *vb,
            const int num,
            const ModuleBase::Vector3<double> &aa1,
            const ModuleBase::Vector3<double> &aa2,
            const ModuleBase::Vector3<double> &aa3,
            const ModuleBase::Vector3<double> &bb1,
            const ModuleBase::Vector3<double> &bb2,
            const ModuleBase::Vector3<double> &bb3
            );
    void matrigen(ModuleBase::Matrix3 *symgen, const int ngen, ModuleBase::Matrix3* symop, int &nop) const;
    void setgroup(ModuleBase::Matrix3 *symop, int &nop, const int &ibrav) const;
    void rotate(
            ModuleBase::Matrix3 &gmatrix, ModuleBase::Vector3<double> &gtrans, 
            int i, int j, int k, const int, const int, const int, int&, int&, int&);
    void test_atom_ordering(double *posi, const int natom, int *subindex) const;
 
    int subgroup(const int& nrot, const int& ninv, const int& nc2, const int& nc3, const int& nc4, const int& nc6,
        const int& ns1, const int& ns3, const int& ns4, const int& ns6)const;
    bool pointgroup(const int& nrot, int& pgnumber, std::string& pgname, const ModuleBase::Matrix3* gmatrix, std::ofstream& ofs_running)const;
 
protected:
    std::string get_brav_name(const int ibrav) const;
    void atom_ordering(double *posi, const int natom, int *subindex);
    void atom_ordering_new(double *posi, const int natom, int *subindex) const;
 
    private:
 
    void order_atoms(double* pos, const int &nat, const int *index) const;
    void order_y(double *pos, const int &oldpos, const int &newpos);
    void order_z(double *pos, const int &oldpos, const int &newpos);
};
 
//for test only
extern bool test_brav;
 
}//end of define namespace
 
#endif