deepks_pdm.h

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#ifndef DEEPKS_PDM_H
#define DEEPKS_PDM_H
 
#ifdef __MLALGO
 
#include "source_base/complexmatrix.h"
#include "source_base/matrix.h"
#include "source_base/timer.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <torch/script.h>
#include <torch/torch.h>
 
namespace DeePKS_domain
{
//-------------------
// deepks_pdm.cpp
//-------------------
 
// This file contains subroutines for calculating pdm,
// which is defind as sum_mu,nu rho_mu,nu (<chi_mu|alpha><alpha|chi_nu>);
// It also contains subroutines for printing pdm for checking purpose
 
// There are 3 subroutines in this file:
// 1. read_pdm, which reads pdm from file
// 2. cal_pdm, which is used for calculating pdm
// 3. check_pdm, which prints pdm to descriptor.dat
 
// read pdm from file, do it only once in whole calculation
void read_pdm(bool read_pdm_file,
              bool is_equiv,
              bool& init_pdm,
              const int nat,
              const int inlmax,
              const int lmaxd,
              const std::vector<int>& inl2l,
              const Numerical_Orbital& alpha,
              std::vector<torch::Tensor>& pdm);
 
template <typename TK>
void update_dmr(const std::vector<ModuleBase::Vector3<double>>& kvec_d,
                const std::vector<std::vector<TK>>& dmk,
                const UnitCell& ucell,
                const LCAO_Orbitals& orb,
                const Parallel_Orbitals& pv,
                const Grid_Driver& GridD,
                hamilt::HContainer<double>* dmr_deepks);
 
// calculate projected density matrix: pdm = sum_i,occ <phi_i|alpha1><alpha2|phi_k>
// 3 cases to skip calculation of pdm:
//   - NSCF calculation of DeePKS, init_chg = file and pdm has been read
//   - SCF calculation of DeePKS with init_chg = file and pdm has been read for restarting SCF
//   - Relax/Cell-Relax/MD calculation, non-first step will use the convergence pdm from the last step as initial pdm
template <typename TK>
void cal_pdm(bool& init_pdm,
             const int inlmax,
             const int lmaxd,
             const std::vector<int>& inl2l,
             const ModuleBase::IntArray* inl_index,
             const std::vector<ModuleBase::Vector3<double>>& kvec_d,
             const hamilt::HContainer<double>* dmr,
             const std::vector<hamilt::HContainer<double>*> phialpha,
             const UnitCell& ucell,
             const LCAO_Orbitals& orb,
             const Grid_Driver& GridD,
             const Parallel_Orbitals& pv,
             std::vector<torch::Tensor>& pdm);
 
void check_pdm(const int inlmax, const std::vector<int>& inl2l, const std::vector<torch::Tensor>& pdm);
} // namespace DeePKS_domain
 
#endif
#endif