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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7065 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-10 17:03:52 +00:00
parent 2e2abb3a72
commit e6a0e39b50
7 changed files with 70 additions and 59 deletions
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24
src/KSPACE/pppm.cpp
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@ -35,7 +35,10 @@
#include "memory.h"
#include "error.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define MAXORDER 7
#define OFFSET 16384
@ -58,7 +61,6 @@ PPPM::PPPM(LAMMPS *lmp, int narg, char **arg) : KSpace(lmp, narg, arg)
if (narg < 1) error->all(FLERR,"Illegal kspace_style pppm command");
precision = atof(arg[0]);
PI = 4.0*atan(1.0);
nfactors = 3;
factors = new int[nfactors];
@ -520,9 +522,9 @@ void PPPM::setup()
delvolinv = delxinv*delyinv*delzinv;
double unitkx = (2.0*PI/xprd);
double unitky = (2.0*PI/yprd);
double unitkz = (2.0*PI/zprd_slab);
double unitkx = (2.0*MY_PI/xprd);
double unitky = (2.0*MY_PI/yprd);
double unitkz = (2.0*MY_PI/zprd_slab);
// fkx,fky,fkz for my FFT grid pts
@ -581,11 +583,11 @@ void PPPM::setup()
double sum1,dot1,dot2;
double numerator,denominator;
int nbx = static_cast<int> ((g_ewald*xprd/(PI*nx_pppm)) *
int nbx = static_cast<int> ((g_ewald*xprd/(MY_PI*nx_pppm)) *
pow(-log(EPS_HOC),0.25));
int nby = static_cast<int> ((g_ewald*yprd/(PI*ny_pppm)) *
int nby = static_cast<int> ((g_ewald*yprd/(MY_PI*ny_pppm)) *
pow(-log(EPS_HOC),0.25));
int nbz = static_cast<int> ((g_ewald*zprd_slab/(PI*nz_pppm)) *
int nbz = static_cast<int> ((g_ewald*zprd_slab/(MY_PI*nz_pppm)) *
pow(-log(EPS_HOC),0.25));
double form = 1.0;
@ -708,7 +710,7 @@ void PPPM::compute(int eflag, int vflag)
energy *= 0.5*volume;
energy -= g_ewald*qsqsum/1.772453851 +
0.5*PI*qsum*qsum / (g_ewald*g_ewald*volume);
MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
energy *= qqrd2e*scale;
}
@ -1027,7 +1029,7 @@ double PPPM::rms(double h, double prd, bigint natoms,
for (int m = 0; m < order; m++)
sum += acons[order][m] * pow(h*g_ewald,2.0*m);
double value = q2 * pow(h*g_ewald,order) *
sqrt(g_ewald*prd*sqrt(2.0*PI)*sum/natoms) / (prd*prd);
sqrt(g_ewald*prd*sqrt(2.0*MY_PI)*sum/natoms) / (prd*prd);
return value;
}
@ -1873,13 +1875,13 @@ void PPPM::slabcorr(int eflag)
// compute corrections
double e_slabcorr = 2.0*PI*dipole_all*dipole_all/volume;
double e_slabcorr = 2.0*MY_PI*dipole_all*dipole_all/volume;
if (eflag) energy += qqrd2e*scale * e_slabcorr;
// add on force corrections
double ffact = -4.0*PI*dipole_all/volume;
double ffact = -4.0*MY_PI*dipole_all/volume;
double **f = atom->f;
for (int i = 0; i < nlocal; i++) f[i][2] += qqrd2e*scale * q[i]*ffact;