LibXCFunctional

class psi4.core.LibXCFunctional

Bases: Functional

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Methods Summary

density_cutoff(self)

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get_mix_data(self)

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query_libxc(self, arg0)

query libxc regarding functional parameters.

set_density_cutoff(self, arg0)

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set_omega(self, arg0)

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set_tweak(*args, **kwargs)

Overloaded function.

xclib_description()

query libxc for version and citation

Methods Documentation

density_cutoff(self: psi4.core.LibXCFunctional) float

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

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set_omega(self: psi4.core.LibXCFunctional, arg0: 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

xclib_description() str

query libxc for version and citation