CDTK.Dynamics.ObservableCharge module

class CDTK.Dynamics.ObservableCharge.ObservableCharge(**opts)[source]

Bases: object

Compute the positive charge on atoms

getCharge(state_current, **opts)[source]

Return the positive charges on atoms

Inputs:

  • a_x: molecular coordinates in bohr

  • state_current: current electronic state