deepks_basic.h File Reference

#include "LCAO_deepks_io.h"
#include "source_base/parallel_reduce.h"
#include "source_base/tool_title.h"
#include "source_cell/unitcell.h"
#include <torch/script.h>
#include <torch/torch.h>

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Namespaces
namespace	DeePKS_domain

Functions
void	DeePKS_domain::load_model (const std::string &model_file, torch::jit::script::Module &model)
void	DeePKS_domain::cal_gevdm (const int nat, const int inlmax, const std::vector< int > &inl2l, const std::vector< torch::Tensor > &pdm, std::vector< torch::Tensor > &gevdm)
void	DeePKS_domain::cal_edelta_gedm (const int nat, const int inlmax, const int des_per_atom, const std::vector< int > &inl2l, const std::vector< torch::Tensor > &descriptor, const std::vector< torch::Tensor > &pdm, torch::jit::script::Module &model_deepks, double **gedm, double &E_delta)
	calculate partial of energy correction to descriptors
void	DeePKS_domain::check_gedm (const int inlmax, const std::vector< int > &inl2l, double **gedm)
void	DeePKS_domain::cal_edelta_gedm_equiv (const int nat, const int lmaxd, const int nmaxd, const int inlmax, const int des_per_atom, const std::vector< int > &inl2l, const std::vector< torch::Tensor > &descriptor, double **gedm, double &E_delta, const int rank)
void	DeePKS_domain::prepare_atom (const UnitCell &ucell, torch::Tensor &atom_out)
void	DeePKS_domain::prepare_box (const UnitCell &ucell, torch::Tensor &box_out)