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): _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)