esolver_nep.cpp File Reference

Implementation of ESolver_NEP class for neuroevolution potential (NEP). More...

#include "esolver_nep.h"
#include "source_base/parallel_common.h"
#include "source_base/timer.h"
#include "source_io/output_log.h"
#include "source_io/cif_io.h"
#include <numeric>
#include <unordered_map>

Include dependency graph for esolver_nep.cpp:

Detailed Description

Implementation of ESolver_NEP class for neuroevolution potential (NEP).

#include "source_io/module_parameter/parameter.h"

This file contains the implementation of the ESolver_NEP class, which is used for solving the energy and forces in a NEP simulation. NEP is a method for training deep neural networks to accurately predict the potential energy surface of a molecular system.

For more information about NEP, see the following reference:

1. https://gpumd.org/potentials/nep.html
2. https://doi.org/10.1002/mgea.70028

Author

MoseyQAQ

Date

2025-10-10