def _core_variable(key):
if core.has_scalar_variable(key):
return core.scalar_variable(key)
elif core.has_array_variable(key):
return core.array_variable(key)
else:
raise KeyError("psi4.core.variable: Requested variable " + key + " was not set!\n")
def _core_variable(key: str) -> Union[float, core.Matrix, np.ndarray]:
"""Return copy of scalar or array QCVariable *key* from global memory.
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
-------
>>> psi4.gradient("hf/cc-pvdz")
>>> psi4.variable("CURRENT ENERGY")
-100.00985995185668
>>> psi4.variable("CURRENT DIPOLE")
array([ 0. , 0. , -0.83217802])
>>> psi4.variable("CURRENT GRADIENT")
<psi4.core.Matrix object at 0x12d884fc0>
>>> psi4.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 core.has_scalar_variable(key):
return core.scalar_variable(key)
elif core.has_array_variable(key):
return _qcvar_reshape_get(key, core.array_variable(key))
else:
raise KeyError("psi4.core.variable: Requested variable " + key +
" was not set!\n")
def _core_variable(key):
if core.has_scalar_variable(key):
return core.scalar_variable(key)
elif core.has_array_variable(key):
return core.array_variable(key)
else:
raise KeyError("psi4.core.variable: Requested variable " + key + " was not set!\n")
def _core_variable(key):
_qcvar_warnings(key)
if core.has_scalar_variable(key):
return core.scalar_variable(key)
elif core.has_array_variable(key):
return _qcvar_reshape_get(key, core.array_variable(key))
else:
raise KeyError("psi4.core.variable: Requested variable " + key + " was not set!\n")
def _core_get_array_variable(key):
"""
.. deprecated:: 1.4
Use :py:func:`psi4.variable` instead.
"""
warnings.warn(
"Using `psi4.core.get_array_variable` instead of `psi4.core.variable` (or `psi4.core.array_variable` for array variables only) is deprecated, and in 1.4 it will stop working\n",
category=FutureWarning,
stacklevel=2)
return core.array_variable(key)
def _core_get_array_variable(key):
warnings.warn(
"Using `psi4.core.get_array_variable` instead of `psi4.core.variable` (or `psi4.core.array_variable` for array variables only) is deprecated, and in 1.4 it will stop working\n",
category=FutureWarning,
stacklevel=2)
return core.array_variable(key)
