Class Energies

Defined in File Energies.h

Class Documentation

class Energies

A simple struct that keeps track of the energy components throughout an computation. AmberFD, DispersionPauli, and FlucDens forces may return these objects after a calculation.

Public Functions

inline Energies(): Construct a new Energies object with all energies zeroed out.

inline Energies(const Energies &eng)

Construct a new Energies object (copy constructor)

Parameters: Energies –

inline double total()

Return the total energy. This is the sum of pauli, disp, frz, pol, vct, frz_ext, and pauli_wall.

Returns: double

inline void zero(): Zero out all the energies.

inline void add(const Energies &eng)

Sum another Energies object into this one.

Parameters: eng – The Energies object to be summed from

inline Energies &operator+=(const Energies &eng): Addition operator.

Public Members

double pauli: Exponential Pauli repulsion

double disp: Dispersion energy

double frz: Frozen electrostatics, this is NOT the frozen energy from an energy decomposition analysis

double pol: Polarization energy

double vct: Charge transfer energy

double elec_elec: Electron-Electron Coulomb repulsion

double elec_nuc: Electron-Nuclei attraction

double nuc_nuc: Nuclear-Nuclear repulsion

double pauli_wall: Secondary Pauli “wall” energy

double frz_ext: Frozen electrostatics with external field. Dynamic electron density interacting with the field is already accounted for in the polarization energy