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.is_gga
— MethodIs the functional a GGA or hybrid GGA functional
Libxc.is_global_hybrid
— MethodIs the functional a global hybrid functional
Libxc.is_hybrid
— MethodIs the functional a hybrid functional (global or range-separated)
Libxc.is_lda
— MethodIs the functional an LDA or hybrid LDA functional
Libxc.is_mgga
— MethodIs the functional a meta-GGA or hybrid meta-GGA functional
Libxc.is_range_separated
— MethodIs the functional a range-separated hybrid functional
Libxc.is_vv10
— MethodIs the functional a VV10-type non-local density functional
Libxc.xc_version
— MethodGet the version of the libxc library as a version string