OEProp

class psi4.core.OEProp

Bases: psi4.core.TaskListComputer

docstring

Attributes Summary

valid_methods

Methods Summary

Exvals(self) The x component of the field (in a.u.) at each grid point
Eyvals(self) The y component of the field (in a.u.) at each grid point
Ezvals(self) The z component of the field (in a.u.) at each grid point
Vvals(self) The electrostatic potential (in a.u.) at each grid point
add(self, arg0) docstring
clear(self) docstring
compute(self) docstring
set_Da_ao(self, Da, symmetry) docstring
set_Da_mo(self, arg0) docstring
set_Da_so(self, arg0) docstring
set_Db_ao(self, Db, symmetry) docstring
set_Db_mo(self, arg0) docstring
set_Db_so(self, arg0) 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.OEProp) → None

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

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

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

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

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

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

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set_Db_so(self: psi4.core.OEProp, 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.OEProp) → None

docstring

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

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

docstring

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

docstring

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

docstring

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

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

docstring

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

docstring

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

docstring

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']