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move static constants in pair style out of the globally included header

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This commit is contained in:
Axel Kohlmeyer
2020-12-17 14:02:56 -05:00
parent a403e209d3
commit 2426e6245d
5 changed files with 41 additions and 20 deletions
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2
src/KOKKOS/pair_zbl_kokkos.cpp
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@ -30,6 +30,8 @@
#include "atom_masks.h"
#include "kokkos.h"
#include "pair_zbl_const.h"
// From J.F. Zeigler, J. P. Biersack and U. Littmark,
// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.

1
src/USER-OMP/pair_zbl_omp.cpp
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@ -24,7 +24,6 @@
#include "omp_compat.h"
using namespace LAMMPS_NS;
using namespace PairZBLConstants;
/* ---------------------------------------------------------------------- */

7
src/pair_zbl.cpp
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@ -16,15 +16,18 @@
------------------------------------------------------------------------- */
#include "pair_zbl.h"
#include <cmath>
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "memory.h"
#include "error.h"
#include "pair_zbl_const.h"
// From J.F. Zeigler, J. P. Biersack and U. Littmark,
// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985.

17
src/pair_zbl.h
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@ -54,23 +54,6 @@ class PairZBL : public Pair {
double d2zbldr2(double, int, int);
void set_coeff(int, int, double, double);
};
namespace PairZBLConstants {
// ZBL constants
static const double pzbl = 0.23;
static const double a0 = 0.46850;
static const double c1 = 0.02817;
static const double c2 = 0.28022;
static const double c3 = 0.50986;
static const double c4 = 0.18175;
static const double d1 = 0.20162;
static const double d2 = 0.40290;
static const double d3 = 0.94229;
static const double d4 = 3.19980;
}
}
#endif

34
src/pair_zbl_const.h Normal file
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@ -0,0 +1,34 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_PAIR_ZBL_CONST_H
#define LMP_PAIR_ZBL_CONST_H
namespace LAMMPS_NS {
namespace PairZBLConstants {
// ZBL constants
static constexpr double pzbl = 0.23;
static constexpr double a0 = 0.46850;
static constexpr double c1 = 0.02817;
static constexpr double c2 = 0.28022;
static constexpr double c3 = 0.50986;
static constexpr double c4 = 0.18175;
static constexpr double d1 = 0.20162;
static constexpr double d2 = 0.40290;
static constexpr double d3 = 0.94229;
static constexpr double d4 = 3.19980;
}
}
#endif