OEProp

class psi4.core.OEProp

Bases: psi4.core.Prop

docstring

Attributes Summary

valid_methods

Methods Summary

Exvals((self: psi4.core.OEProp) -> List[float]) The x component of the field (in a.u.) at each grid point
Eyvals((self: psi4.core.OEProp) -> List[float]) The y component of the field (in a.u.) at each grid point
Ezvals((self: psi4.core.OEProp) -> List[float]) The z component of the field (in a.u.) at each grid point
Vvals((self: psi4.core.OEProp) -> List[float]) The electrostatic potential (in a.u.) at each grid point
add((self: psi4.core.OEProp, arg0: str) -> None) docstring
clear((self: psi4.core.Prop) -> None) docstring
compute((self: psi4.core.OEProp) -> None) docstring
set_Da_ao((self: psi4.core.Prop, …) docstring
set_Da_mo((self: psi4.core.Prop, …) docstring
set_Da_so((self: psi4.core.Prop, …) docstring
set_Db_ao((self: psi4.core.Prop, …) docstring
set_Db_mo((self: psi4.core.Prop, …) docstring
set_Db_so((self: psi4.core.Prop, …) docstring

Attributes Documentation

valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES', 'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI', 'NO_OCCUPATIONS']

Methods Documentation

Exvals(self: psi4.core.OEProp) → List[float]

The x component of the field (in a.u.) at each grid point

Eyvals(self: psi4.core.OEProp) → List[float]

The y component of the field (in a.u.) at each grid point

Ezvals(self: psi4.core.OEProp) → List[float]

The z component of the field (in a.u.) at each grid point

Vvals(self: psi4.core.OEProp) → List[float]

The electrostatic potential (in a.u.) at each grid point

add(self: psi4.core.OEProp, arg0: str) → None

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clear(self: psi4.core.Prop) → None

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compute(self: psi4.core.OEProp) → None

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set_Da_ao(self: psi4.core.Prop, Da: psi::Matrix, symmetry: int=0) → None

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set_Da_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Da_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_ao(self: psi4.core.Prop, Db: psi::Matrix, symmetry: int=0) → None

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set_Db_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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Exvals(self: psi4.core.OEProp) → List[float]

The x component of the field (in a.u.) at each grid point

Eyvals(self: psi4.core.OEProp) → List[float]

The y component of the field (in a.u.) at each grid point

Ezvals(self: psi4.core.OEProp) → List[float]

The z component of the field (in a.u.) at each grid point

Vvals(self: psi4.core.OEProp) → List[float]

The electrostatic potential (in a.u.) at each grid point

add(self: psi4.core.OEProp, arg0: str) → None

docstring

clear(self: psi4.core.Prop) → None

docstring

compute(self: psi4.core.OEProp) → None

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set_Da_ao(self: psi4.core.Prop, Da: psi::Matrix, symmetry: int=0) → None

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set_Da_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Da_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_ao(self: psi4.core.Prop, Db: psi::Matrix, symmetry: int=0) → None

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set_Db_mo(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_Db_so(self: psi4.core.Prop, arg0: psi::Matrix) → None

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set_title(self: psi4.core.Prop, arg0: str) → None

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valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES', 'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI', 'NO_OCCUPATIONS']