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 obtaining the energy and / or certain derivatives of it. What is returned depends on derivatives
, which should be a range of derivative orders, e.g. 0:1
(the default) for the energy and potential, 0:0
for just the energy and so on. 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