LibXCFunctional

class psi4.core.LibXCFunctional

Bases: psi4.core.Functional

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Methods Summary

get_mix_data(self)	docstring
query_libxc(self, arg0)	query libxc regarding functional parameters.
set_omega(self, arg0)	docstring
set_tweak(self, arg0)	docstring

Methods Documentation

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

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

query libxc regarding functional parameters.

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

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set_tweak(self: psi4.core.LibXCFunctional, arg0: List[float]) → None

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

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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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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_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(self: psi4.core.LibXCFunctional, arg0: List[float]) → None

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