LCAO_deepks_io.h File Reference

#include "source_base/complexmatrix.h"
#include "source_base/matrix.h"
#include "source_base/tool_title.h"
#include <string>
#include <torch/script.h>
#include <torch/torch.h>
#include <vector>

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Namespaces
namespace	LCAO_deepks_io

Functions
template<typename TK >
void	LCAO_deepks_io::print_dm (const int nks, const int nlocal, const int nrow, const std::vector< std::vector< TK > > &dm)
	print density matrices
void	LCAO_deepks_io::load_npy_gedm (const int nat, const int des_per_atom, double **gedm, double &e_delta, const int rank)
void	LCAO_deepks_io::save_npy_d (const int nat, const int des_per_atom, const int inlmax, const std::vector< int > &inl2l, const bool deepks_equiv, const std::vector< torch::Tensor > &descriptor, const std::string &dm_eig_file, const int rank)
	save descriptor
void	LCAO_deepks_io::save_npy_e (const double &e, const std::string &e_file, const int rank, const double unit_scale=Ry2Hartree)
template<typename TK , typename TH >
void	LCAO_deepks_io::save_npy_h (const std::vector< TH > &hamilt, const std::string &h_file, const int nlocal, const int nks, const int rank, const double unit_scale=Ry2Hartree)
void	LCAO_deepks_io::save_matrix2npy (const std::string &file_name, const ModuleBase::matrix &matrix, const int rank, const double &scale=1.0, const char mode='N', const double unit_scale=Ry2Hartree)
template<typename T >
void	LCAO_deepks_io::save_tensor2npy (const std::string &file_name, const torch::Tensor &tensor, const int rank)

Variables
constexpr double	LCAO_deepks_io::Ry2Hartree = 0.5
	others print quantities in .npy format