def expand_psivars(pvdefs):
"""Dictionary *pvdefs* has keys with names of PsiVariables to be
created and values with dictionary of two keys: 'args', the
PsiVariables that contribute to the key and 'func', a function (or
lambda) to combine them. This function builds those PsiVariables if
all the contributors are available. Helpful printing is available when
PRINT > 2.
"""
verbose = core.get_global_option('PRINT')
for pvar, action in pvdefs.items():
if verbose >= 2:
print("""building %s %s""" % (pvar, '.' * (50 - len(pvar))),
end='')
psivars = core.scalar_variables()
data_rich_args = []
for pv in action['args']:
if isinstance(pv, str):
if pv in psivars:
data_rich_args.append(psivars[pv])
else:
if verbose >= 2:
print("""EMPTY, missing {}""".format(pv))
break
else:
data_rich_args.append(pv)
else:
result = action['func'](data_rich_args)
core.set_variable(pvar, result)
if verbose >= 2:
print("""SUCCESS""")
def expand_psivars(pvdefs):
"""Dictionary *pvdefs* has keys with names of PsiVariables to be
created and values with dictionary of two keys: 'args', the
PsiVariables that contribute to the key and 'func', a function (or
lambda) to combine them. This function builds those PsiVariables if
all the contributors are available. Helpful printing is available when
PRINT > 2.
"""
verbose = core.get_global_option('PRINT')
for pvar, action in pvdefs.items():
if verbose >= 2:
print("""building %s %s""" % (pvar, '.' * (50 - len(pvar))), end='')
psivars = core.scalar_variables()
data_rich_args = []
for pv in action['args']:
if isinstance(pv, str):
if pv in psivars:
data_rich_args.append(psivars[pv])
else:
if verbose >= 2:
print("""EMPTY, missing {}""".format(pv))
break
else:
data_rich_args.append(pv)
else:
result = action['func'](data_rich_args)
core.set_variable(pvar, result)
if verbose >= 2:
print("""SUCCESS""")
def _core_variables():
return {
**core.scalar_variables(),
**{
k: _qcvar_reshape_get(k, v)
for k, v in core.array_variables().items()
}
}
def _core_get_variables():
"""
.. deprecated:: 1.4
Use :py:func:`psi4.core.variables` instead.
"""
warnings.warn(
"Using `psi4.core.get_variables` instead of `psi4.core.variables` (or `psi4.core.scalar_variables` for scalar variables only) is deprecated, and in 1.4 it will stop working\n",
category=FutureWarning,
stacklevel=2)
return core.scalar_variables()
def _core_variables(include_deprecated_keys: bool = False) -> Dict[str, Union[float, core.Matrix, np.ndarray]]:
"""Return all scalar or array QCVariables from global memory."""
dicary = {**core.scalar_variables(), **{k: _qcvar_reshape_get(k, v) for k, v in core.array_variables().items()}}
if include_deprecated_keys:
for old_key, current_key in _qcvar_transitions.items():
if current_key in dicary:
dicary[old_key] = dicary[current_key]
return dicary
def _core_get_variables():
warnings.warn(
"Using `psi4.core.get_variables` instead of `psi4.core.variables` (or `psi4.core.scalar_variables` for scalar variables only) is deprecated, and in 1.4 it will stop working\n",
category=FutureWarning,
stacklevel=2)
return core.scalar_variables()
def _core_variables():
return {**core.scalar_variables(), **core.array_variables()}
def _core_variables():
return {**core.scalar_variables(), **core.array_variables()}
