git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-10-24 20:28:02 +00:00
parent 11806a92a1
commit c6bbdcfbf2
71 changed files with 279 additions and 190 deletions
--- a/src/KSPACE/ewald.cpp
+++ b/src/KSPACE/ewald.cpp
@ -282,7 +282,7 @@ void Ewald::compute(int eflag, int vflag)
    for (k = 0; k < kcount; k++)
      energy += ug[k] * (sfacrl_all[k]*sfacrl_all[k] + 
 			 sfacim_all[k]*sfacim_all[k]);
-    energy -= g_ewald*qsqsum/1.772453851 + 
+    energy -= g_ewald*qsqsum/MY_PIS +
      MY_PI2*qsum*qsum / (g_ewald*g_ewald*volume);
    energy *= qqrd2e*scale;
  }