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use MathConst::MY_PI instead of M_PI

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This commit is contained in:
Axel Kohlmeyer
2022-11-29 13:25:29 -05:00
parent f787a0934b
commit 690d889b38
1 changed files with 8 additions and 7 deletions
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15
src/ML-POD/mlpod.cpp
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@ -30,6 +30,7 @@
#include <cmath>
using namespace LAMMPS_NS;
using MathConst::MY_PI;
#define MAXLINE 1024
@ -344,7 +345,7 @@ void podsnapshots(double *rbf, double *xij, double *besselparams, double rin, do
double x = (1.0 - exp(-alpha*r/rmax))/(1.0-exp(-alpha));
for (int i=0; i<besseldegree; i++) {
double a = (i+1)*M_PI;
double a = (i+1)*MY_PI;
double b = (sqrt(2.0/(rmax))/(i+1));
int nij = n + N*i + N*besseldegree*j;
rbf[nij] = b*fcut*sin(a*x)/r;
@ -1295,7 +1296,7 @@ void MLPOD::podradialbasis(double *rbf, double *drbf, double *xij, double *besse
double dx = (alpha/rmax)*exp(-(alpha*r/rmax))/(1.0 - exp(-alpha));
for (int i=0; i<besseldegree; i++) {
double a = (i+1)*M_PI;
double a = (i+1)*MY_PI;
double b = (sqrt(2.0/(rmax))/(i+1));
int nij = n + N*i + N*besseldegree*j;
rbf[nij] = b*fcut*sin(a*x)/r;
@ -1856,7 +1857,7 @@ void MLPOD::snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, d
double uz = z * rinv;
double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac;
double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
double rscale0 = rfac0 * MY_PI / (rcutij - rmin0);
double theta0 = (r - rmin0) * rscale0;
double z0 = r / tan(theta0);
double dz0dr = z0 / r - (r*rscale0) * (rsq + z0 * z0) / rsq;
@ -1876,7 +1877,7 @@ void MLPOD::snapComputeUlist(double *Sr, double *Si, double *dSr, double *dSi, d
dsfac = 0.0;
}
else {
double rcutfac0 = M_PI / (rcutij - rmin0);
double rcutfac0 = MY_PI / (rcutij - rmin0);
sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);
dsfac = -0.5 * sin((r - rmin0) * rcutfac0) * rcutfac0;
}
@ -2662,7 +2663,7 @@ void MLPOD::podradialbasis(double *rbf, double *xij, double *besselparams, doubl
for (int j=0; j<nbesselpars; j++) {
double x = (1.0 - exp(-besselparams[j]*r/rmax))/(1.0-exp(-besselparams[j]));
for (int i=0; i<besseldegree; i++)
rbf[n + N*i + N*besseldegree*j] = ((sqrt(2.0/(rmax))/(i+1)))*fcut*sin((i+1)*M_PI*x)/r;
rbf[n + N*i + N*besseldegree*j] = ((sqrt(2.0/(rmax))/(i+1)))*fcut*sin((i+1)*MY_PI*x)/r;
}
for (int i=0; i<inversedegree; i++) {
@ -2805,7 +2806,7 @@ void MLPOD::snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *
double r = sqrt(rsq);
double rcutij = (radelem[ti[ij]]+radelem[tj[ij]])*rcutfac; //(radelem[type[ii]]+radelem[type[jj]])*rcutfac;
double rscale0 = rfac0 * M_PI / (rcutij - rmin0);
double rscale0 = rfac0 * MY_PI / (rcutij - rmin0);
double theta0 = (r - rmin0) * rscale0;
double z0 = r / tan(theta0);
@ -2821,7 +2822,7 @@ void MLPOD::snapComputeUij(double *Sr, double *Si, double *rootpqarray, double *
sfac = 0.0;
}
else {
double rcutfac0 = M_PI / (rcutij - rmin0);
double rcutfac0 = MY_PI / (rcutij - rmin0);
sfac = 0.5 * (cos((r - rmin0) * rcutfac0) + 1.0);
}
}