Libxc.Functional
— TypeStruct for a Libxc functional and some basic information
Libxc.Functional
— MethodFunctional(identifier::Symbol; n_spin::Integer = 1)
Construct a Functional from a libxc identifier
and the number of spins n_spin
to consider. `
Libxc.available_functionals
— MethodReturn the list of available libxc functionals as strings
Libxc.evaluate!
— MethodEvaluate a functional and store results in passed arrays. If for a particular quantity no array is passed, it is not computed. Required input arguments depend on the functional type (rho
for all functionals, sigma
for GGA and mGGA, tau
and lapl
for mGGA).
Libxc.evaluate
— MethodEvaluate a functional and all derivatives of the energy up to order derivatives
. The required input arguments depend on the functional type (rho
for all functionals, sigma
for GGA and mGGA, tau
and lapl
for mGGA). Obtained data is returned as a named tuple.
Libxc.xc_version
— MethodGet the version of the libxc library as a version string