xc_interface

class xc_interface.Functional(symbol, options={})

Electronic functionals provided by LibXC: This uses the pylibxc Python extension provided by LibXC library.

References

Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, and Miguel A.L. Marques, Recent developments in Libxc - A comprehensive library of functionals for density functional theory, Software X 7, 1 (2018)

Parameters

• symbol (str) – Symbol of the species “e-” default.

• optios (dict) – information related to the functional to be used

compute_correlation(rho)

Computes the densitiy correlation energy and potential

Parameters

rho (ndarray) – Density on the grid

compute_exchange(rho)

Computes the densitiy exchange energy and potential

Parameters

rho (ndarray) – Density on the grid

show()

Prints information of the object.