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@5718 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2011-02-22 22:41:12 +00:00
parent a21e59fa7e
commit 2bd4074d8c
8 changed files with 24 additions and 18 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
src/USER-EFF/compute_ke_atom_eff.cpp
View File

@ -15,6 +15,7 @@
Contributing author: Andres Jaramillo-Botero
------------------------------------------------------------------------- */
#include "math.h"
#include "string.h"
#include "compute_ke_atom_eff.h"
#include "atom.h"
@ -96,7 +97,7 @@ void ComputeKEAtomEff::compute_peratom()
if (mask[i] & groupbit) {
ke[i] = 0.5 * mvv2e * mass[type[i]] *
(v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
if (abs(spin[i])==1)
if (fabs(spin[i])==1)
ke[i] += 0.5 * mvv2e * mass[type[i]] * ervel[i]*ervel[i] * 0.75;
} else ke[i] = 0.0;
}