def _core_wavefunction_variable(
cls: core.Wavefunction,
key: str) -> Union[float, core.Matrix, np.ndarray]:
"""Return copy of scalar or array QCVariable *key* from *self* :class:`psi4.core.Wavefunction`.
Returns
-------
float or numpy.ndarray or Matrix
Scalar variables are returned as floats.
Array variables not naturally 2D (like multipoles) are returned as :class:`numpy.ndarray` of natural dimensionality.
Other array variables are returned as :py:class:`~psi4.core.Matrix` and may have an extra dimension with symmetry information.
Example
-------
>>> g, wfn = psi4.gradient("hf/cc-pvdz", return_wfn=True)
>>> wfn.variable("CURRENT ENERGY")
-100.00985995185668
>>> wfn.variable("CURRENT DIPOLE")
array([ 0. , 0. , -0.83217802])
>>> wfn.variable("CURRENT GRADIENT")
<psi4.core.Matrix object at 0x12d884fc0>
>>> wfn.variable("CURRENT GRADIENT").np
array([[ 6.16297582e-33, 6.16297582e-33, -9.41037138e-02],
[-6.16297582e-33, -6.16297582e-33, 9.41037138e-02]])
"""
key = _qcvar_warnings(key)
if cls.has_scalar_variable(key):
return cls.scalar_variable(key)
elif cls.has_array_variable(key):
return _qcvar_reshape_get(key, cls.array_variable(key))
else:
raise KeyError("psi4.core.Wavefunction.variable: Requested variable " +
key + " was not set!\n")
def _core_wavefunction_del_variable(cls: core.Wavefunction, key: str) -> None:
"""Removes scalar or array QCVariable *key* from *cls* if present."""
if cls.has_scalar_variable(key):
cls.del_scalar_variable(key)
elif cls.has_array_variable(key):
cls.del_array_variable(key)
def _core_wavefunction_set_variable(
cls: core.Wavefunction, key: str, val: Union[core.Matrix, np.ndarray,
float]) -> None:
"""Sets scalar or array QCVariable *key* to *val* on *cls*."""
if isinstance(val, core.Matrix):
if cls.has_scalar_variable(key):
raise ValidationError(
"psi4.core.Wavefunction.set_variable: Target variable " + key +
" already a scalar variable!")
else:
cls.set_array_variable(key, val)
elif isinstance(val, np.ndarray):
if cls.has_scalar_variable(key):
raise ValidationError(
"psi4.core.Wavefunction.set_variable: Target variable " + key +
" already a scalar variable!")
else:
cls.set_array_variable(
key, core.Matrix.from_array(_qcvar_reshape_set(key, val)))
else:
if cls.has_array_variable(key):
raise ValidationError(
"psi4.core.Wavefunction.set_variable: Target variable " + key +
" already an array variable!")
else:
cls.set_scalar_variable(key, val)
def _core_wavefunction_has_variable(cls: core.Wavefunction, key: str) -> bool:
"""Whether scalar or array QCVariable *key* has been set on *self* :class:`psi4.core.Wavefunction`."""
return cls.has_scalar_variable(key) or cls.has_array_variable(key)
