ORB_unittest.h

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#ifndef _ORBUNITTEST_
#define _ORBUNITTEST_
 
#include "source_base/global_function.h"
#include "source_basis/module_ao/ORB_control.h"
#include "source_lcao/center2_orb-orb11.h"
 
#include "gtest/gtest.h"
//#include "mock_center2.h"
#include <fstream>
#include <iomanip>
#include <iostream>
#include <map>
#include <set>
#include <vector>
 
class test_orb : public testing::Test
{
  protected:
    void SetUp() override;
    void TearDown() override;
 
  public:
    LCAO_Orbitals ORB;
    ORB_gaunt_table Center2_MGT; // gaunt table used in center2orb
    ORB_control ooo;
    std::ofstream ofs_running;
 
    std::map<
        size_t,
        std::map<size_t,
                 std::map<size_t,
                          std::map<size_t, std::map<size_t, std::map<size_t, std::unique_ptr<Center2_Orb::Orb11>>>>>>>
        test_center2_orb11;
    /*
        std::map < size_t,
            std::map<size_t,
                std::map<size_t,
                    std::map<size_t,
                        std::map<size_t,
                            std::map<size_t,
                                std::unique_ptr<MockCenter2Orb11>>>>>>> mock_center2_orb11;
    */
    void count_ntype();     // from STRU, count types of elements
    void set_files();       // from STRU, read names of LCAO files
    void set_ekcut();       // from LCAO files, read and set ekcut
    void set_orbs();        // interface to Read_PAO
    void set_center2orbs(); // interface to Center2orb
    template <class c2o>
    void set_single_c2o(int TA, int TB, int LA, int NA, int LB, int NB);
    double randr(double Rmax);
    void gen_table_center2();
 
    bool force_flag = false;
    int my_rank = 0;
    int ntype_read;
 
    double lcao_ecut = 0; // (Ry)
    double lcao_dk = 0.01;
    double lcao_dr = 0.01;
    double lcao_rmax = 30; // (a.u.)
 
    int out_descriptor = 0;
    int out_mat_r = 0;
 
    int lmax = 1;
    double lat0 = 1.0;
    std::string case_dir = "./GaAs/";
    std::vector<std::string> orbital_fn;
    std::string descriptor_file;
};
#endif