LibXCFunctional

class psi4.core.LibXCFunctional

Bases: psi4.core.Functional

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Methods Summary

alpha(self)

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build_base(alias)

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citation(self)

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compute_functional(self, arg0, arg1, arg2, arg3)

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density_cutoff(self)

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description(self)

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get_mix_data(self)

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is_gga(self)

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is_lrc(self)

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is_meta(self)

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lsda_cutoff(self)

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meta_cutoff(self)

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name(self)

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omega(self)

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print_detail(self, arg0)

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print_out(self)

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query_libxc(self, arg0)

query libxc regarding functional parameters.

set_alpha(self, arg0)

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set_citation(self, arg0)

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set_density_cutoff(self, arg0)

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set_description(self, arg0)

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set_gga(self, arg0)

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set_lsda_cutoff(self, arg0)

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set_meta(self, arg0)

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set_meta_cutoff(self, arg0)

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set_name(self, arg0)

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set_omega(self, arg0)

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set_parameter(self, arg0, arg1)

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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

  1. 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