OEProp

class psi4.core.OEProp

Bases: psi4.core.TaskListComputer

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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
set_title(self, arg0)	docstring

Attributes Documentation

valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MBIS_CHARGES', '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: psi4.core.Matrix, symmetry: int = 0) → None

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

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

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

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

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

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

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