3.9.8. horton.meanfield.libxc – Interface to LDA, GGA and hybrid functionals from LibXC

class horton.meanfield.libxc.LibXCEnergy(name)

Bases: horton.meanfield.gridgroup.GridObservable

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(cache, grid, *args)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(cache, grid)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

LibXCWrapper = None

gga = False

prefix = None

class horton.meanfield.libxc.RLibXCLDA(name)

Bases: horton.meanfield.libxc.LibXCEnergy

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of RLibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

gga = False

prefix = ‘lda’

class horton.meanfield.libxc.ULibXCLDA(name)

Bases: horton.meanfield.libxc.LibXCEnergy

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of ULibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

gga = False

prefix = ‘lda’

class horton.meanfield.libxc.RLibXCGGA(name)

Bases: horton.meanfield.libxc.LibXCEnergy

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of RLibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

gga = True

prefix = ‘gga’

class horton.meanfield.libxc.ULibXCGGA(name)

Bases: horton.meanfield.libxc.LibXCEnergy

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of ULibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

gga = True

prefix = ‘gga’

class horton.meanfield.libxc.RLibXCHybridGGA(name)

Bases: horton.meanfield.libxc.RLibXCGGA

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of RLibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

get_exx_fraction()

Return the fraction of Hartree-Fock exchange for this functional

gga = True

prefix = ‘hyb_gga’

class horton.meanfield.libxc.ULibXCHybridGGA(name)

Bases: horton.meanfield.libxc.ULibXCGGA

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

LibXCWrapper

alias of ULibXCWrapper

__init__(name)

Arguments:

name

The name of the functional in LibXC, without the lda_, gga_ or hyb_gga_ prefix. (The type of functional is determined by the subclass.)

add_pot(*args, **kwargs)

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

Possible arguments: depending on the subclass some of these may not be applicable.

dpot_alpha

The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)

dpot_beta

The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)

gpot_alpha

The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)

gpot_beta

The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy(*args, **kwargs)

Compute the expectation value using numerical integration

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

get_exx_fraction()

Return the fraction of Hartree-Fock exchange for this functional

gga = True

prefix = ‘hyb_gga’