klist.h

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#include "source_base/vector3.h"
#include "source_base/matrix3.h"
#include "source_base/memory.h"
#include "source_base/global_function.h"
#include <iostream>
#include <fstream>
 
namespace Test_Deepks
{
class K_Vectors
{
public:
 
    ModuleBase::Vector3<double> *kvec_c;        // Cartesian coordinates of k points
    std::vector<ModuleBase::Vector3<double>> kvec_d;        // Direct coordinates of k points
 
    double *wk;                     // wk, weight of k points
 
    int *isk;                       // distinguish spin up and down k points
 
    int nkstot;                     // total number of k points
 
    int nmp[3];                     // Number of Monhorst-Pack
 
    K_Vectors();
    ~K_Vectors();
 
    void set(
        const std::string &k_file_name,
        const int& nspin,
        const ModuleBase::Matrix3 &reciprocal_vec,
        const ModuleBase::Matrix3 &latvec,
        bool &GAMMA_ONLY_LOCAL,
        std::ofstream &ofs_running,
        std::ofstream &ofs_warning);
 
private:
    int nspin;
    bool kc_done;
    bool kd_done;
    double koffset[3];              // used only in automatic k-points.
    std::string k_kword; //LiuXh add 20180619
    int k_nkstot; //LiuXh add 20180619
 
    // step 1 : generate kpoints
    bool read_kpoints(
        const std::string &fn,
        bool &GAMMA_ONLY_LOCAL,
        std::ofstream &ofs_warning,
        std::ofstream &ofs_running);
    void Monkhorst_Pack(const int *nmp_in,const double *koffset_in,const int tipo);
    double Monkhorst_Pack_formula( const int &k_type, const double &offset,
                                   const int& n, const int &dim);
 
    // step 2 : set both kvec and kved; normalize weight
    void set_both_kvec(const ModuleBase::Matrix3 &G,const ModuleBase::Matrix3 &Rm, std::ofstream &ofs_running);
    void renew(const int &kpoint_number);
    void normalize_wk( const int &degspin );
 
    // step 3 : *2 or *4 kpoints.
    // *2 for LSDA
    // *4 for non-collinear
    void set_kup_and_kdw(std::ofstream &ofs_running);
 
    // step 4
    // print k lists.
    void print_klists(std::ofstream &fn_running);
};
}