LCAO_deepks_test.h

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#include "klist.h"
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_basis/module_ao/ORB_read.h"
#include "source_cell/module_neighbor/sltk_atom_arrange.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_estate/module_dm/density_matrix.h"
//#include "parallel_orbitals.h"
 
#include "../LCAO_deepks.h"
 
#include <fstream>
#include <iomanip>
#include <iostream>
#include <sstream>
#include <torch/script.h>
#include <torch/torch.h>
 
namespace Test_Deepks
{
extern Grid_Driver GridD;
}
 
template <typename T>
class test_deepks
{
 
  public:
    test_deepks();
    ~test_deepks();
 
    LCAO_Orbitals ORB;
 
    RadialCollection orb_;
    RadialCollection alpha_;
    TwoCenterIntegrator overlap_orb_alpha_;
 
    UnitCell ucell;
 
    Parallel_Orbitals ParaO;
    Test_Deepks::K_Vectors kv;
    LCAO_Deepks<T> ld;
 
    int failed_check = 0;
    int total_check = 0;
 
    int my_rank = 0;
 
    double lcao_ecut = 0; // (Ry)
    double lcao_dk = 0.01;
    double lcao_dr = 0.01;
    double lcao_rmax = 30; // (a.u.)
 
    int out_mat_r = 0;
 
    int lmax = 2;
    int ntype = 0;
 
    using TH = std::conditional_t<std::is_same<T, double>::value, ModuleBase::matrix, ModuleBase::ComplexMatrix>;
 
    std::vector<TH> dm;
    std::vector<std::vector<T>> dm_new;
    elecstate::DensityMatrix<T, double>* p_elec_DM;
 
    // preparation
    void preparation();
    void set_parameters(); // set some global variables
    void setup_cell();
 
    void count_ntype(); // from STRU, count types of elements
    void set_ekcut();   // from LCAO files, read and set ekcut
 
    void prep_neighbour();
    void setup_kpt();
    void set_orbs();
 
    // tranfer Matrix into vector<T>
    void set_dm_new();
 
    // tranfer vector<T> into DensityMatrix
    void set_p_elec_DM();
 
    // checking
    void check_dstable();
    void check_phialpha();
 
    void read_dm(const int nks);
 
    void check_pdm();
    void check_descriptor(std::vector<torch::Tensor>& descriptor);
 
    void check_gdmx(torch::Tensor& gdmx);
    void check_gdmepsl(torch::Tensor& gdmepsl);
 
    void check_gvx(torch::Tensor& gdmx);
    void check_gvepsl(torch::Tensor& gdmepsl);
 
    void check_orbpre();
 
    void check_vdpre();
 
    void check_vdrpre();
 
    void check_edelta(std::vector<torch::Tensor>& descriptor);
 
    // calculate V_delta
    void cal_V_delta();
 
    void check_e_deltabands();
    void check_f_delta_and_stress_delta();
    void check_o_delta();
 
    // compares numbers stored in two files
    void compare_with_ref(const std::string f1, const std::string f2);
};