CoulombPotential

CoulombPotential stores the Coulomb potential \(\tilde{v}(G)\) used for the calculation of the CoulombVertex in a plane-wave basis set representation. The CoulombPotential needs to be provided by an interfaced electronic structure theory package and can be read into Cc4s using the Read algorithm.

- name: Read
  in:
    fileName: "CoulombPotential.yaml"
  out:
    tensor: CoulombPotential

An example CoulombPotential.yaml file is given below

version: 100
type: Tensor
scalarType: Real64
dimensions:
  - length:    819
    type: Momentum
elements:
  type: TextFile
unit: 0.2479966649373453       # =(Eh/eV*Bohr^3/Angstrom^3)