LibXCFunctional

class psi4.core.LibXCFunctional

Bases: psi4.core.Functional

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Methods Summary

alpha(self)	docstring
build_base(alias)	docstring
citation(self)	docstring
compute_functional(self, arg0, arg1, arg2, arg3)	docstring
density_cutoff(self)	docstring
description(self)	docstring
get_mix_data(self)	docstring
is_gga(self)	docstring
is_lrc(self)	docstring
is_meta(self)	docstring
lsda_cutoff(self)	docstring
meta_cutoff(self)	docstring
name(self)	docstring
omega(self)	docstring
print_detail(self, arg0)	docstring
print_out(self)	docstring
query_libxc(self, arg0)	query libxc regarding functional parameters.
set_alpha(self, arg0)	docstring
set_citation(self, arg0)	docstring
set_density_cutoff(self, arg0)	docstring
set_description(self, arg0)	docstring
set_gga(self, arg0)	docstring
set_lsda_cutoff(self, arg0)	docstring
set_meta(self, arg0)	docstring
set_meta_cutoff(self, arg0)	docstring
set_name(self, arg0)	docstring
set_omega(self, arg0)	docstring
set_parameter(self, arg0, arg1)	docstring
set_tweak(*args, **kwargs)	Overloaded function.

Methods Documentation

alpha(self: psi4.core.Functional) → float

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static build_base(alias: str) → psi4.core.Functional

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citation(self: psi4.core.Functional) → str

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compute_functional(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

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density_cutoff(self: psi4.core.LibXCFunctional) → float

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description(self: psi4.core.Functional) → str

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get_mix_data(self: psi4.core.LibXCFunctional) → List[Tuple[str, int, float]]

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is_gga(self: psi4.core.Functional) → bool

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is_lrc(self: psi4.core.Functional) → bool

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is_meta(self: psi4.core.Functional) → bool

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lsda_cutoff(self: psi4.core.Functional) → float

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meta_cutoff(self: psi4.core.Functional) → float

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name(self: psi4.core.Functional) → str

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omega(self: psi4.core.Functional) → float

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

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print_out(self: psi4.core.Functional) → None

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query_libxc(self: psi4.core.LibXCFunctional, arg0: str) → Dict[str, float]

query libxc regarding functional parameters.

set_alpha(self: psi4.core.Functional, arg0: float) → None

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

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set_density_cutoff(self: psi4.core.LibXCFunctional, arg0: float) → None

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

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set_gga(self: psi4.core.Functional, arg0: bool) → None

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set_lsda_cutoff(self: psi4.core.Functional, arg0: float) → None

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set_meta(self: psi4.core.Functional, arg0: bool) → None

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set_meta_cutoff(self: psi4.core.Functional, arg0: float) → None

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

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set_omega(self: psi4.core.LibXCFunctional, arg0: float) → None

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set_parameter(self: psi4.core.Functional, arg0: str, arg1: float) → None

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set_tweak(*args, **kwargs)

Overloaded function.

1. set_tweak(self: psi4.core.LibXCFunctional, tweaks: List[float], quiet: bool = False) -> None

Set all tweaks on a LibXC functional through a list. Deprecated in v1.4

2. set_tweak(self: psi4.core.LibXCFunctional, tweaks: Dict[str, float], quiet: bool = False) -> None

Set all tweaks on a LibXC functional through a dictionary of names (usually underscore prepended) and values. New in v1.4