ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7924 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-03-07 15:51:43 +00:00
parent b26635580a
commit 6c836ed0e4
8 changed files with 281 additions and 13 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
src/KSPACE/ewald.cpp
View File

@ -151,9 +151,12 @@ void Ewald::init()
// fluid-occupied volume used to estimate real-space error
// zprd used rather than zprd_slab
if (!gewaldflag)
g_ewald = sqrt(-log(accuracy*sqrt(natoms*cutoff*xprd*yprd*zprd) /
(2.0*q2))) / cutoff;
if (!gewaldflag) {
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;
}
// setup Ewald coefficients so can print stats