OEProp¶

class psi4.core.OEProp¶

Bases: pybind11_object

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)	Append the given task to the list of properties to compute.
`clear`(self)	Clear the list of properties to compute.
`compute`(self)	Compute the properties.
`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_names`(self, arg0)	Instruct OEProp to save variables under all specified names.
`set_title`(self, title)	Title OEProp for print purposes.

Attributes Documentation

valid_methods = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MBIS_CHARGES', 'MBIS_VOLUME_RATIOS', '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¶: Append the given task to the list of properties to compute.

clear(self: psi4.core.OEProp) → None¶: Clear the list of properties to compute.

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

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

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

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

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

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

set_names(self: psi4.core.OEProp, arg0: Set[str]) → None¶: Instruct OEProp to save variables under all specified names. The property name will be inserted at every occurrence of {}, like Python format strings. Wipes other names-to-save-by.

set_title(self: psi4.core.OEProp, title: str) → None¶: Title OEProp for print purposes. As a side effect, saves variables as title + propertyname and only that. Follow up with side names, if the side effect is undesired,