SuperFunctional

class psi4.core.SuperFunctional

Bases: pybind11_object

docstring

Methods Summary

XC_build(name, unpolarized[, tweak])

Builds a SuperFunctional from a XC string.

add_c_functional(self, arg0)

Add a correlation Functional.

add_x_functional(self, arg0)

Add a exchange Functional.

allocate(self)

Allocates the vectors, should be called after ansatz or npoint changes.

ansatz(self)

SuperFunctional rung.

blank()

Initialize a blank SuperFunctional.

c_alpha(self)

Amount of MP2 correlation.

c_functional(self, arg0)

Returns the desired C Functional.

c_functionals(self)

Returns all C Functionals.

c_omega(self)

Range-seperated correlation parameter.

c_os_alpha(self)

Amount of SS MP2 correlation.

c_ss_alpha(self)

Amount of OS MP2 correlation.

citation(self)

SuperFunctional citation.

compute_functional(self, vals[, npoints, ...])

Computes the SuperFunctional.

density_tolerance(self)

Density threshold for LibXC.

deriv(self)

Maximum derivative to compute.

description(self)

The description of the SuperFunctional

grac_alpha(self)

GRAC Alpha.

grac_beta(self)

GRAC Beta.

grac_shift(self)

Shift of the bulk potenital.

is_c_hybrid(self)

Requires MP2 correlation?

is_c_lrc(self)

Contains range-seperated correlation?

is_c_scs_hybrid(self)

Requires SCS-MP2 correlation?

is_gga(self)

Is this a GGA?

is_libxc_func(self)

A full SuperFunctional definition from LibXC.

is_meta(self)

Is this a MGGA?

is_x_hybrid(self)

Requires exact exchange?

is_x_lrc(self)

Contains range-seperated exchange?

max_points(self)

Maximum number of grid points per block.

name(self)

The name of the SuperFunctional.

needs_grac(self)

Does this functional need GRAC.

needs_vv10(self)

Does this functional need VV10 dispersion.

needs_xc(self)

Does this functional need XC quantities.

print_density_threshold(self)

Queries the LibXCFunctionals for their density threshold values

print_detail(self, arg0)

Prints all SuperFunctional information.

print_out(self)

Prints out functional details.

set_c_alpha(self, arg0)

Sets the amount of MP2 correlation.

set_c_omega(self, arg0)

Sets the range-seperation correlation parameter.

set_c_os_alpha(self, arg0)

Sets the amount of OS MP2 correlation.

set_c_ss_alpha(self, arg0)

Sets the amount of SS MP2 correlation.

set_citation(self, arg0)

Sets the SuperFunctional citation.

set_density_tolerance(self, arg0)

Sets the density threshold for LibXC.

set_deriv(self, arg0)

Sets the derivative level.

set_description(self, arg0)

Sets the SuperFunctional description.

set_do_vv10(self, arg0)

Sets whether to do VV10 correction.

set_grac_alpha(self, arg0)

Sets the GRAC alpha parameter.

set_grac_beta(self, arg0)

Sets the GRAC beta parameter.

set_grac_shift(self, arg0)

Sets the GRAC bulk shift value.

set_lock(self, arg0)

Locks the functional to prevent changes.

set_max_points(self, arg0)

Sets the maximum number of points.

set_name(self, arg0)

Sets the SuperFunctional name.

set_vv10_b(self, arg0)

Sets the VV10 b parameter.

set_vv10_c(self, arg0)

Sets the VV10 c parameter.

set_x_alpha(self, arg0)

Sets the amount of exact global HF exchange.

set_x_beta(self, arg0)

Sets how much more long-range exchange than short-range exchange.

set_x_omega(self, arg0)

Sets the range-seperation exchange parameter.

set_xclib_description(self, arg0)

Sets the LibXC version and citation string

test_functional(self, arg0, arg1, arg2, ...)

Quick testing capabilities.

value(self, arg0)

Returns a given internal value.

values(self)

Return all internal values.

vv10_b(self)

The VV10 b parameter.

vv10_c(self)

The VV10 c parameter.

x_alpha(self)

Amount of exact HF exchange.

x_beta(self)

Amount of exact HF exchange.

x_functional(self, arg0)

Returns the desired X Functional.

x_functionals(self)

Returns all X Functionals.

x_omega(self)

Range-seperated exchange parameter.

xclib_description(self)

LibXC version and citation string.

Methods Documentation

static XC_build(name: str, unpolarized: bool, tweak: Dict[str, float] | None = {}) psi4.core.SuperFunctional

Builds a SuperFunctional from a XC string.

add_c_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Functional) None

Add a correlation Functional.

add_x_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Functional) None

Add a exchange Functional.

allocate(self: psi4.core.SuperFunctional) None

Allocates the vectors, should be called after ansatz or npoint changes.

ansatz(self: psi4.core.SuperFunctional) int

SuperFunctional rung.

static blank() psi4.core.SuperFunctional

Initialize a blank SuperFunctional.

c_alpha(self: psi4.core.SuperFunctional) float

Amount of MP2 correlation.

c_functional(self: psi4.core.SuperFunctional, arg0: str) psi4.core.Functional

Returns the desired C Functional.

c_functionals(self: psi4.core.SuperFunctional) List[psi4.core.Functional]

Returns all C Functionals.

c_omega(self: psi4.core.SuperFunctional) float

Range-seperated correlation parameter.

c_os_alpha(self: psi4.core.SuperFunctional) float

Amount of SS MP2 correlation.

c_ss_alpha(self: psi4.core.SuperFunctional) float

Amount of OS MP2 correlation.

citation(self: psi4.core.SuperFunctional) str

SuperFunctional citation.

compute_functional(self: psi4.core.SuperFunctional, vals: Dict[str, psi4.core.Vector], npoints: int = -1, singlet: bool = True) Dict[str, psi4.core.Vector]

Computes the SuperFunctional.

density_tolerance(self: psi4.core.SuperFunctional) float

Density threshold for LibXC.

deriv(self: psi4.core.SuperFunctional) int

Maximum derivative to compute.

description(self: psi4.core.SuperFunctional) str

The description of the SuperFunctional

grac_alpha(self: psi4.core.SuperFunctional) float

GRAC Alpha.

grac_beta(self: psi4.core.SuperFunctional) float

GRAC Beta.

grac_shift(self: psi4.core.SuperFunctional) float

Shift of the bulk potenital.

is_c_hybrid(self: psi4.core.SuperFunctional) bool

Requires MP2 correlation?

is_c_lrc(self: psi4.core.SuperFunctional) bool

Contains range-seperated correlation?

is_c_scs_hybrid(self: psi4.core.SuperFunctional) bool

Requires SCS-MP2 correlation?

is_gga(self: psi4.core.SuperFunctional) bool

Is this a GGA?

is_libxc_func(self: psi4.core.SuperFunctional) bool

A full SuperFunctional definition from LibXC.

is_meta(self: psi4.core.SuperFunctional) bool

Is this a MGGA?

is_x_hybrid(self: psi4.core.SuperFunctional) bool

Requires exact exchange?

is_x_lrc(self: psi4.core.SuperFunctional) bool

Contains range-seperated exchange?

max_points(self: psi4.core.SuperFunctional) int

Maximum number of grid points per block.

name(self: psi4.core.SuperFunctional) str

The name of the SuperFunctional.

needs_grac(self: psi4.core.SuperFunctional) bool

Does this functional need GRAC.

needs_vv10(self: psi4.core.SuperFunctional) bool

Does this functional need VV10 dispersion.

needs_xc(self: psi4.core.SuperFunctional) bool

Does this functional need XC quantities.

print_density_threshold(self: psi4.core.SuperFunctional) None

Queries the LibXCFunctionals for their density threshold values

print_detail(self: psi4.core.SuperFunctional, arg0: int) None

Prints all SuperFunctional information.

print_out(self: psi4.core.SuperFunctional) None

Prints out functional details.

set_c_alpha(self: psi4.core.SuperFunctional, arg0: float) None

Sets the amount of MP2 correlation.

set_c_omega(self: psi4.core.SuperFunctional, arg0: float) None

Sets the range-seperation correlation parameter.

set_c_os_alpha(self: psi4.core.SuperFunctional, arg0: float) None

Sets the amount of OS MP2 correlation.

set_c_ss_alpha(self: psi4.core.SuperFunctional, arg0: float) None

Sets the amount of SS MP2 correlation.

set_citation(self: psi4.core.SuperFunctional, arg0: str) None

Sets the SuperFunctional citation.

set_density_tolerance(self: psi4.core.SuperFunctional, arg0: float) None

Sets the density threshold for LibXC.

set_deriv(self: psi4.core.SuperFunctional, arg0: int) None

Sets the derivative level.

set_description(self: psi4.core.SuperFunctional, arg0: str) None

Sets the SuperFunctional description.

set_do_vv10(self: psi4.core.SuperFunctional, arg0: bool) None

Sets whether to do VV10 correction.

set_grac_alpha(self: psi4.core.SuperFunctional, arg0: float) None

Sets the GRAC alpha parameter.

set_grac_beta(self: psi4.core.SuperFunctional, arg0: float) None

Sets the GRAC beta parameter.

set_grac_shift(self: psi4.core.SuperFunctional, arg0: float) None

Sets the GRAC bulk shift value.

set_lock(self: psi4.core.SuperFunctional, arg0: bool) None

Locks the functional to prevent changes.

set_max_points(self: psi4.core.SuperFunctional, arg0: int) None

Sets the maximum number of points.

set_name(self: psi4.core.SuperFunctional, arg0: str) None

Sets the SuperFunctional name.

set_vv10_b(self: psi4.core.SuperFunctional, arg0: float) None

Sets the VV10 b parameter.

set_vv10_c(self: psi4.core.SuperFunctional, arg0: float) None

Sets the VV10 c parameter.

set_x_alpha(self: psi4.core.SuperFunctional, arg0: float) None

Sets the amount of exact global HF exchange.

set_x_beta(self: psi4.core.SuperFunctional, arg0: float) None

Sets how much more long-range exchange than short-range exchange.

set_x_omega(self: psi4.core.SuperFunctional, arg0: float) None

Sets the range-seperation exchange parameter.

set_xclib_description(self: psi4.core.SuperFunctional, arg0: str) None

Sets the LibXC version and citation string

test_functional(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) None

Quick testing capabilities.

value(self: psi4.core.SuperFunctional, arg0: str) psi4.core.Vector

Returns a given internal value.

values(self: psi4.core.SuperFunctional) Dict[str, psi4.core.Vector]

Return all internal values.

vv10_b(self: psi4.core.SuperFunctional) float

The VV10 b parameter.

vv10_c(self: psi4.core.SuperFunctional) float

The VV10 c parameter.

x_alpha(self: psi4.core.SuperFunctional) float

Amount of exact HF exchange.

x_beta(self: psi4.core.SuperFunctional) float

Amount of exact HF exchange.

x_functional(self: psi4.core.SuperFunctional, arg0: str) psi4.core.Functional

Returns the desired X Functional.

x_functionals(self: psi4.core.SuperFunctional) List[psi4.core.Functional]

Returns all X Functionals.

x_omega(self: psi4.core.SuperFunctional) float

Range-seperated exchange parameter.

xclib_description(self: psi4.core.SuperFunctional) str

LibXC version and citation string.