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Making initial estimate for g_ewald more robust and better documented.

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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pscrozi
2012-06-29 22:25:31 +00:00
parent a8338a0263
commit 4323d1522a
4 changed files with 12 additions and 10 deletions
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7
src/KSPACE/pppm.cpp
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@ -1003,10 +1003,11 @@ void PPPM::set_grid()
bigint natoms = atom->natoms;
if (!gewaldflag) {
if (accuracy <= 0.0)
error->all(FLERR,"KSpace accuracy must be > 0");
g_ewald = accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) / (2.0*q2);
if (g_ewald >= 1.0)
error->all(FLERR,"KSpace accuracy too large to estimate G vector");
g_ewald = sqrt(-log(g_ewald)) / cutoff;
if (g_ewald >= 1.0) g_ewald = (1.35 - 0.15*log(accuracy))/cutoff;
else g_ewald = sqrt(-log(g_ewald)) / cutoff;
}
// set optimal nx_pppm,ny_pppm,nz_pppm based on order and accuracy