deepks_vdrpre.h

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#ifndef DEEPKS_VDRPRE_H
#define DEEPKS_VDRPRE_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_basis/module_ao/parallel_orbitals.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <torch/script.h>
#include <torch/torch.h>
 
namespace DeePKS_domain
{
//------------------------
// deepks_vdrpre.cpp
//------------------------
 
// This file contains 1 subroutine for calculating v_delta,
// cal_vdr_precalc : v_delta_r_precalc is used for training with v_delta_r label,
//                         which equals gevdm * v_delta_pdm,
//                         v_delta_pdm = overlap * overlap
 
// for deepks_v_delta = -1
// calculates v_delta_r_precalc
void prepare_phialpha_r(const int nlocal,
                        const int lmaxd,
                        const int inlmax,
                        const int nat,
                        const int R_size,
                        const std::vector<hamilt::HContainer<double>*> phialpha,
                        const UnitCell& ucell,
                        const LCAO_Orbitals& orb,
                        const Parallel_Orbitals& pv,
                        const Grid_Driver& GridD,
                        torch::Tensor& phialpha_r_out);
 
void cal_vdr_precalc(const int nlocal,
                     const int lmaxd,
                     const int inlmax,
                     const int nat,
                     const int nks,
                     const int R_size,
                     const std::vector<int>& inl2l,
                     const std::vector<ModuleBase::Vector3<double>>& kvec_d,
                     const std::vector<hamilt::HContainer<double>*> phialpha,
                     const std::vector<torch::Tensor> gevdm,
                     const ModuleBase::IntArray* inl_index,
                     const UnitCell& ucell,
                     const LCAO_Orbitals& orb,
                     const Parallel_Orbitals& pv,
                     const Grid_Driver& GridD,
                     torch::Tensor& vdr_precalc);
 
int mapping_R(int R);
 
template <typename T>
int get_R_size(const hamilt::HContainer<T>& hcontainer);
} // namespace DeePKS_domain
#endif
#endif