EigenEnergies

EigenEnergies are one-electron Hartree–Fock energies \(\varepsilon_p\) for the states \(p\). The states \(p\) must be ordered such that their energies \(\varepsilon_p\) are non-descending. All objects with indices referring to states \(p\) must be in the same order.

Unlike in other objects, the Fermi energy \(\varepsilon_\mathrm{F}\) and all energies \(\varepsilon_p\) must also be listed in the metaData section such that cc4s can determine the number of occupied and virtual states during a dry-run without reading the content file EigenEnergies.elements.

An example EigenEnergies.yaml file is given below

version: 100
type: Tensor
scalarType: Real64
dimensions:
- length:     96
  type: State
elements:
  type: TextFile
unit: 0.03674932217563878       # = (Eh/eV)
metaData:
  fermiEnergy:  0.517696613235858E+01
  energies:
   -   -25.5661014910229     
   -   -25.0676530819027     
   ...