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use MathConst::MY_PI instead of inferring it from acos(-1).

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Axel Kohlmeyer
2022-03-10 14:00:34 -05:00
parent c4b23bd7e5
commit 8e85481afa
1 changed files with 4 additions and 3 deletions
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7
src/MANYBODY/pair_tersoff_table.cpp
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@ -27,6 +27,7 @@
#include "comm.h"
#include "error.h"
#include "force.h"
#include "math_const.h"
#include "memory.h"
#include "neigh_list.h"
#include "neigh_request.h"
@ -37,6 +38,7 @@
#include <cstring>
using namespace LAMMPS_NS;
using MathConst::MY_PI;
#define MAXLINE 1024
#define DELTA 4
@ -543,7 +545,6 @@ void PairTersoffTable::allocateGrids()
double deltaArgumentCutoffFunction, deltaArgumentExponential, deltaArgumentBetaZetaPower;
double deltaArgumentGtetaFunction;
double r, minMu, maxLambda, maxCutoff;
double const PI=acos(-1.0);
deallocateGrids();
@ -652,8 +653,8 @@ void PairTersoffTable::allocateGrids()
}
for (l = numGridPointsOneCutoffFunction; l < numGridPointsCutoffFunction; l++) {
cutoffFunction[i][j][l] = 0.5 + 0.5 * cos (PI * (r - cutoffR)/(cutoffS-cutoffR)) ;
cutoffFunctionDerived[i][j][l] = -0.5 * PI * sin (PI * (r - cutoffR)/(cutoffS-cutoffR)) / (cutoffS-cutoffR) ;
cutoffFunction[i][j][l] = 0.5 + 0.5 * cos (MY_PI * (r - cutoffR)/(cutoffS-cutoffR)) ;
cutoffFunctionDerived[i][j][l] = -0.5 * MY_PI * sin (MY_PI * (r - cutoffR)/(cutoffS-cutoffR)) / (cutoffS-cutoffR);
r += deltaArgumentCutoffFunction;
}
}