fix missing factor of 2 bug in single function

2020-05-30 18:37:54 -04:00
parent f4431d0525
commit f33584cfb2
1 changed files with 1 additions and 1 deletions
--- a/src/MOLECULE/angle_cosine_periodic.cpp
+++ b/src/MOLECULE/angle_cosine_periodic.cpp
@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3)
  if (c < -1.0) c = -1.0;

  c = cos(acos(c)*multiplicity[type]);
-  return k[type]*(1.0-b[type]*powsign(multiplicity[type])*c);
+  return 2.0*k[type]*(1.0-b[type]*powsign(multiplicity[type])*c);
 }