OEProp¶

class psi4.core.OEProp¶

Bases: psi4.core.TaskListComputer

docstring

Attributes Summary

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

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¶: docstring

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

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

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

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: docstring

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']