5.9.1. energies.Energy¶

class eminus.energies.Energy(Ekin: float = 0, Ecoul: float = 0, Exc: float = 0, Eloc: float = 0, Enonloc: float = 0, Eewald: float = 0, Esic: float = 0, Edisp: float = 0, Eentropy: float = 0)[source]¶

Energy class to save energy contributions in one place.

Methods

extrapolate()

Calculate the total energy at T=0.

Attributes

`Ecoul`	Coulomb energy.
`Edisp`	Dispersion correction energy.
`Eentropy`	Fillings entropic energy.
`Eewald`	Ewald energy.
`Ekin`	Kinetic energy.
`Eloc`	Local energy.
`Enonloc`	Non-local energy.
`Esic`	Self-interaction correction energy.
`Etot`	Total energy is the sum of all energy contributions.
`Exc`	Exchange-correlation energy.

extrapolate()[source]¶

Calculate the total energy at T=0.

Reference: J. Phys.: Condens. Matter 1, 689.

Returns:: Total energy extrapolated to T=0.

Ecoul: float = 0¶: Coulomb energy.

Edisp: float = 0¶: Dispersion correction energy.

Eentropy: float = 0¶: Fillings entropic energy.

Eewald: float = 0¶: Ewald energy.

Ekin: float = 0¶: Kinetic energy.

Eloc: float = 0¶: Local energy.

Enonloc: float = 0¶: Non-local energy.

Esic: float = 0¶: Self-interaction correction energy.

property Etot¶: Total energy is the sum of all energy contributions.

Exc: float = 0¶: Exchange-correlation energy.