def _core_set_variable(key: str, val: Union[core.Matrix, np.ndarray,
float]) -> None:
"""Sets scalar or array QCVariable *key* to *val* in global memory."""
if isinstance(val, core.Matrix):
if core.has_scalar_variable(key):
raise ValidationError(
f"psi4.core.set_variable: Target variable '{key}' already a scalar variable!"
)
else:
core.set_array_variable(key, val)
elif isinstance(val, np.ndarray):
if core.has_scalar_variable(key):
raise ValidationError(
f"psi4.core.set_variable: Target variable '{key}' already a scalar variable!"
)
else:
core.set_array_variable(
key, core.Matrix.from_array(_qcvar_reshape_set(key, val)))
else:
if core.has_array_variable(key):
raise ValidationError(
f"psi4.core.set_variable: Target variable '{key}' already an array variable!"
)
else:
core.set_scalar_variable(key, val)
def _core_set_variable(key, val):
if isinstance(val, core.Matrix):
if core.has_scalar_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already a scalar variable!")
else:
core.set_array_variable(key, val)
elif isinstance(val, np.ndarray):
if core.has_scalar_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already a scalar variable!")
else:
core.set_array_variable(key, core.Matrix.from_array(val))
else:
if core.has_array_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already an array variable!")
else:
core.set_scalar_variable(key, val)
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_del_variable(key: str) -> None:
"""Removes scalar or array QCVariable *key* from global memory if present."""
if core.has_scalar_variable(key):
core.del_scalar_variable(key)
elif core.has_array_variable(key):
core.del_array_variable(key)
def _core_set_variable(key, val):
if isinstance(val, core.Matrix):
if core.has_scalar_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already a scalar variable!")
else:
core.set_array_variable(key, val)
elif isinstance(val, np.ndarray):
if core.has_scalar_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already a scalar variable!")
else:
core.set_array_variable(key, core.Matrix.from_array(_qcvar_reshape_set(key, val)))
else:
if core.has_array_variable(key):
raise ValidationError("psi4.core.set_variable: Target variable " + key + " already an array variable!")
else:
core.set_scalar_variable(key, val)
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_del_variable(key):
if core.has_scalar_variable(key):
core.del_scalar_variable(key)
elif core.has_array_variable(key):
core.del_array_variable(key)
def _core_has_variable(key):
return core.has_scalar_variable(key) or core.has_array_variable(key)
def _core_has_variable(key: str) -> bool:
"""Whether scalar or array QCVariable *key* has been set in global memory."""
return core.has_scalar_variable(key) or core.has_array_variable(key)
def _core_del_variable(key):
if core.has_scalar_variable(key):
core.del_scalar_variable(key)
elif core.has_array_variable(key):
core.del_array_variable(key)
def _core_has_variable(key):
return core.has_scalar_variable(key) or core.has_array_variable(key)