diff --git a/src/group.cpp b/src/group.cpp index 5ea815174fad476feccd7630691c773fe782d75e..973fcbdcceea6a61f1073fc9889121dbdf472f36 100644 --- a/src/group.cpp +++ b/src/group.cpp @@ -1665,7 +1665,6 @@ void Group::inertia(int igroup, double *cm, double itensor[3][3], int iregion) /* ---------------------------------------------------------------------- compute angular velocity omega from L and I - diagonalize I instead of inverting it, to allow for a singular matrix ------------------------------------------------------------------------- */ void Group::omega(double *angmom, double inertia[3][3], double *w) @@ -1684,7 +1683,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w) // non-singular I matrix // use L = Iw, inverting I to solve for w - // this should give exact zeroing of omega by velocity command + // this should give exact zeroing of angular momentum by velocity command if (determinant > EPSILON) { @@ -1718,6 +1717,7 @@ void Group::omega(double *angmom, double inertia[3][3], double *w) // handle (nearly) singular I matrix // typically due to 2-atom group or linear molecule // use jacobi() and angmom_to_omega() to calculate valid omega + // less exact answer than matrix inversion, due to iterative Jacobi method } else { int ierror = MathExtra::jacobi(inertia,idiag,evectors);