setup_deepks.h

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#ifndef SETUP_DEEPKS_H
#define SETUP_DEEPKS_H
 
#include "source_cell/unitcell.h" // use unitcell
#include "source_io/module_parameter/input_parameter.h" // Input_para
#include "source_basis/module_ao/parallel_orbitals.h" // parallel orbitals
#include "source_basis/module_ao/ORB_read.h" // orb
#include "source_basis/module_nao/two_center_integrator.h" // overlap_orb_alpha 
#include "source_cell/module_neighbor/sltk_grid_driver.h" // grid driver
#include "source_cell/klist.h" // k-points
#include "source_cell/unitcell.h" // use unitcell
#include "source_basis/module_ao/ORB_read.h" // LCAO_Orbitals
#include "source_estate/fp_energy.h" // fp energy
 
 
#ifdef __MLALGO
#include "source_lcao/module_deepks/LCAO_deepks.h" // deepks
#endif
 
 
template <typename TK>
class Setup_DeePKS
{
    public:
 
    Setup_DeePKS();
    ~Setup_DeePKS();
 
#ifdef __MLALGO
    LCAO_Deepks<TK> ld;
#endif
 
    std::string dpks_out_type;
 
    void before_runner(
            const UnitCell &ucell, // unitcell
            const int nks, // k points
            const LCAO_Orbitals &orb, // orbital info
            Parallel_Orbitals &pv, // parallel orbitals
            const Input_para &inp);
 
    void build_overlap(
        const UnitCell &ucell,
        const LCAO_Orbitals &orb,
        const Parallel_Orbitals &pv,
        const Grid_Driver &gd,
        TwoCenterIntegrator &overlap_orb_alpha,
        const Input_para &inp);
 
    void delta_e(
        const UnitCell& ucell,
        const K_Vectors &kv,
        const LCAO_Orbitals& orb,
        const Parallel_Orbitals &pv, // parallel orbitals
        const Grid_Driver &gd,
        const std::vector<std::vector<TK>>& dm_vec,
        elecstate::fenergy &f_en,
        const Input_para &inp);
 
    void write_forces(
        const ModuleBase::matrix &fcs,
        const ModuleBase::matrix &fvnl_dalpha,
        const Input_para &inp);
 
    void write_stress(
        const ModuleBase::matrix &scs,
        const ModuleBase::matrix &svnl_dalpha,
        const double &omega,
        const Input_para &inp);
 
};
 
 
#endif