Function calc::calcinertia

• Defined in File calc.h

Function Documentation

void calc::calcinertia(SystemData &sys)

Calculate moments of inertia for the molecular system.

Computes the moment of inertia tensor and principal moments of inertia based on the molecular geometry and atomic masses.

Note

Updates sys.inertmat and sys.inert arrays

Parameters:

sys – SystemData structure containing molecular geometry and masses