OEProp

class psi4.core.OEProp

Bases: pybind11_object

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)	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.

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

Compute the properties.

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,