deepks_descriptor.h File Reference

#include "source_base/intarray.h"
#include "source_base/timer.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::cal_descriptor (const int nat, const int inlmax, const std::vector< int > &inl2l, const std::vector< torch::Tensor > &pdm, std::vector< torch::Tensor > &descriptor, const int des_per_atom)
void	DeePKS_domain::check_descriptor (const int inlmax, const int des_per_atom, const std::vector< int > &inl2l, const UnitCell &ucell, const std::string &out_dir, const std::vector< torch::Tensor > &descriptor, const int rank)
	print descriptors based on LCAO basis
void	DeePKS_domain::cal_descriptor_equiv (const int nat, const int des_per_atom, const std::vector< torch::Tensor > &pdm, std::vector< torch::Tensor > &descriptor)