Structs
Constants
Functions
Fills the list with the names of the available functionals,
ordered by name. The list array should be [Nfuncs][maxlen+1].
Returns the available functional number sorted by id
Returns the available functional number sorted by the functionals’
names; this function is a helper for the Python frontend.
Get a functional’s family and the number within the family from the id number
Dynamically allocates a libxc functional; which will also need to be initialized.
Destructor for an initialized functional
Frees a dynamically allocated functional
Get information on a functional
Initializes a functional by id with nspin spin channels
Sets the density threshold for a functional
Sets all external parameters for a functional
Sets an external parameter by name for a functional
Sets the reduced gradient threshold for a functional
Sets the kinetic energy density threshold for a functional
Sets the spin polarization threshold for a functional
Get a functional’s name from its id number
Get a functional’s id number from its name
Evaluate a GGA functional
Evaluates the energy density for a GGA functional
Evaluates the energy density and its first derivative for a GGA functional
Evaluates the energy density and its first and second derivatives for a GGA functional
Evaluates the energy density and its first, second, and third derivatives for a GGA functional
Evaluates the second derivative for a GGA functional
Evaluates the third derivative for a GGA functional
Evaluates the fourth derivative for a GGA functional
Evaluates the first derivative of the energy density for a GGA functional
Evaluates the first and second derivatives for a GGA functional
Evaluates the first, second, and third derivatives for a GGA functional
Get the hybrid coefficient
Evaluate an LDA functional
Evaluates the energy density for an LDA functional
Evaluates the energy density and its first derivative for an LDA functional
Evaluates the energy density and its first and second derivatives for an LDA functional
Evaluates the energy density and its first, second, and third derivatives for an LDA functional
Evaluates the second derivative for an LDA functional
Evaluates the third derivative for an LDA functional
Evaluates the fourth derivative for an LDA functional
Evaluates the first derivative of the energy density for an LDA functional
Evaluates the first and second derivatives for an LDA functional
Evaluates the first, second, and third derivatives for an LDA functional
The maximum name length of any functional
Evaluate a meta-GGA functional
Evaluates the energy density for a meta-GGA functional
Evaluates the energy density and its first derivative for a meta-GGA functional
Evaluates the energy density and its first and second derivatives for a meta-GGA functional
Evaluates the energy density and its first, second, and third derivatives for a meta-GGA functional
Evaluates the second derivative for a meta-GGA functional
Evaluates the third derivative for a meta-GGA functional
Evaluates the fourth derivative for a meta-GGA functional
Evaluates the first derivative of the energy density for a meta-GGA functional
Evaluates the first and second derivatives for a meta-GGA functional
Evaluates the first, second, and third derivatives for a meta-GGA functional
The number of functionals implemented in this version of libxc