deepks_iterate.h

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#ifndef DEEPKS_ITER_H
#define DEEPKS_ITER_H
 
#include "source_io/module_parameter/parameter.h"
 
#ifdef __MLALGO
 
#include "source_base/complexmatrix.h"
#include "source_base/intarray.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_base/vector3.h"
#include "source_basis/module_ao/ORB_read.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
 
#include <functional>
 
namespace DeePKS_domain
{
//------------------------
// deepks_iterate.cpp
//------------------------
 
// This file contains
 
void iterate_ad1(const UnitCell& ucell,
                 const Grid_Driver& GridD,
                 const LCAO_Orbitals& orb,
                 const bool with_trace,
                 std::function<void(const int /*iat*/,
                                    const ModuleBase::Vector3<double>& /*tau0*/,
                                    const int /*ibt*/,
                                    const ModuleBase::Vector3<double>& /*tau1*/,
                                    const int /*start*/,
                                    const int /*nw1_tot*/,
                                    ModuleBase::Vector3<int> /*dR*/)> callback);
 
void iterate_ad2(const UnitCell& ucell,
                 const Grid_Driver& GridD,
                 const LCAO_Orbitals& orb,
                 const bool with_trace,
                 std::function<void(const int /*iat*/,
                                    const ModuleBase::Vector3<double>& /*tau0*/,
                                    const int /*ibt1*/,
                                    const ModuleBase::Vector3<double>& /*tau1*/,
                                    const int /*start1*/,
                                    const int /*nw1_tot*/,
                                    ModuleBase::Vector3<int> /*dR1*/,
                                    const int /*ibt2*/,
                                    const ModuleBase::Vector3<double>& /*tau2*/,
                                    const int /*start2*/,
                                    const int /*nw2_tot*/,
                                    ModuleBase::Vector3<int> /*dR2*/)> callback);
} // namespace DeePKS_domain
 
#endif
#endif