Energies

class AmberFD.Energies(*args)

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.

__init__(*args)

Overload 1:

Construct a new Energies object with all energies zeroed out.

Overload 2:

Construct a new Energies object (copy constructor)

Parameters: Energies –

Methods

`__init__`(*args)	Overload 1:
`add`(eng)	Sum another Energies object into this one
`total`()	Return the total energy.
`zero`()	Zero out all the energies.

Attributes

`disp`	Dispersion energy
`elec_elec`	Electron-Electron Coulomb repulsion
`elec_nuc`	Electron-Nuclei attraction
`frz`	Frozen electrostatics, this is NOT the frozen energy from an energy decomposition analysis
`frz_ext`	Frozen electrostatics with external field.
`nuc_nuc`	Nuclear-Nuclear repulsion
`pauli`	Exponential Pauli repulsion
`pauli_wall`	Secondary Pauli "wall" energy
`pol`	Polarization energy
`thisown`	The membership flag
`vct`	Charge transfer energy

property thisown: The membership flag

total()

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

Return type: float
Returns: double

zero(): Zero out all the energies.

add(eng)

Sum another Energies object into this one

Parameters: eng (Energies) – The Energies object to be summed from

property pauli: Exponential Pauli repulsion

property disp: Dispersion energy

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

property pol: Polarization energy

property vct: Charge transfer energy

property elec_elec: Electron-Electron Coulomb repulsion

property elec_nuc: Electron-Nuclei attraction

property nuc_nuc: Nuclear-Nuclear repulsion

property pauli_wall: Secondary Pauli “wall” energy

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