n2p2 - A neural network potential package
pair_hdnnp_develop.h
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1// n2p2 - A neural network potential package
2// Copyright (C) 2018 Andreas Singraber (University of Vienna)
3//
4// This program is free software: you can redistribute it and/or modify
5// it under the terms of the GNU General Public License as published by
6// the Free Software Foundation, either version 3 of the License, or
7// (at your option) any later version.
8//
9// This program is distributed in the hope that it will be useful,
10// but WITHOUT ANY WARRANTY; without even the implied warranty of
11// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
12// GNU General Public License for more details.
13//
14// You should have received a copy of the GNU General Public License
15// along with this program. If not, see <https://www.gnu.org/licenses/>.
16
17#ifdef PAIR_CLASS
18// clang-format off
19PairStyle(hdnnp/develop,PairHDNNPDevelop)
20// clang-format on
21#else
22
23#ifndef LMP_PAIR_HDNNP_DEVELOP_H
24#define LMP_PAIR_HDNNP_DEVELOP_H
25
26#include "pair_hdnnp.h"
27
28namespace LAMMPS_NS {
29
31
32 public:
33 PairHDNNPDevelop(class LAMMPS *);
34 void compute(int, int) override;
35 void init_style() override;
36 double init_one(int i, int j) override;
37
38 protected:
42
43 void transferNeighborList(double const cutoffRadius);
46
47};
48
49} // namespace LAMMPS_NS
50
51#endif
52#endif
double maxCutoffRadiusNeighborList
Keeps track of the maximum cutoff radius that was used for the neighbor list.
void updateNeighborlistCutoff()
Update neighborlist if maxCutoffRadiusNeighborList has changed.
void compute(int, int) override
double init_one(int i, int j) override