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.