krotov.convergence module¶

Routines for check_convergence in krotov.optimize.optimize_pulses()

A check_convergence function may be used to determine whether an optimization is converged, and thus can be stopped before the maximum number of iterations (iter_stop) is reached. A function suitable for check_convergence must receive a Result object, and return a value that evaluates as True or False in a Boolean context, indicating whether the optimization has converged or not.

The Result object that the check_convergence function receives as an argument will be up-to-date for the current iteration. That is, it will already contain the current values from optimize_pulses()’s info_hook in Result.info_vals, the current tau_vals, etc. The Result.optimized_controls attribute will contain the current optimized pulses (defined on the intervals of tlist).

The check_convergence function must not modify the Result object it receives in any way. The proper place for custom modifications after each iteration in optimize_pulses() is through the modify_params_after_iter routine (e.g., dynamically adjusting λₐ if convergence is too slow or pulse updates are too large).

It is recommended that a check_convergence function returns None (which is False in a Boolean context) if the optimization has not yet converged. If the optimization has converged, check_convergence should return a message string (which is True in a Boolean context). The returned string will be included in the final Result.message.

A typical usage for check_convergence is ending the optimization when the error falls below a specified limit. Such a check_convergence function can be generated by value_below(). Often, this “error” is the value of the functional \(J_T\). However, it is up to the user to ensure that the explicit value of \(J_T\) can be calculated; \(J_T\) in Krotov’s method is completely implicit, and enters the optimization only indirectly via the chi_constructor passed to optimize_pulses(). A specific chi_constructor implies the minimization of the functional \(J_T\) from which chi_constructor was derived. A convergence check based on the explicit value of \(J_T\) can be realized by passing an info_hook that returns the value of \(J_T\). This value is then stored in Result.info_vals, which is where value_below() looks for it.

An info_hook could also calculate and return an arbitrary measure of success, not related to \(J_T\) (e.g. a fidelity, or a concurrence). Since we expect the optimization (the minimization of \(J_T\)) to maximize a fidelity, a convergence check might want to look at whether the calculated value is above some threshold. This can be done via value_above().

In addition to looking at the value of some figure of merit, one might want stop the optimization when there is an insufficient improvement between iterations. The delta_below() function generates a check_convergence function for this purpose. Multiple convergence conditions (“stop optimization when \(J_T\) reaches \(10^{-5}\), or if \(\Delta J_T < 10^{-6}\)”) can be defined via Or().

While Krotov’s method is guaranteed to monotonically converge in the continuous limit, this no longer strictly holds when time is discretized (in particular if λₐ is too small). You can use check_monotonic_error() or check_monotonic_fidelity() as a check_convergence function that stops the optimization when monotonic convergence is lost.

The check_convergence routine may also be used to store the current state of the optimization to disk, as a side effect. This is achieved by the routine dump_result(), which can be chained with other convergence checks with Or(). Dumping the current state of the optimization at regular intervals protects against losing the results of a long running optimization in the event of a crash.

Summary¶

Functions:

`Or`	Chain multiple check_convergence functions together in a logical Or.
`check_monotonic_error`	Check for monotonic convergence with respect to the error
`check_monotonic_fidelity`	Check for monotonic convergence with respect to the fidelity
`delta_below`	Constructor for a routine that checks if \(\Abs{v_1 - v_0} < \varepsilon\)
`dump_result`	Return a function for dumping the result every so many iterations
`value_above`	Constructor for routine that checks if a value is above limit
`value_below`	Constructor for routine that checks if a value is below limit

__all__: Or, check_monotonic_error, check_monotonic_fidelity, delta_below, dump_result, value_above, value_below

Reference¶

krotov.convergence.Or(*funcs)[source]¶

Chain multiple check_convergence functions together in a logical Or.

Each parameter must be a function suitable to pass to optimize_pulses() as check_convergence. It must receive a Result object and should return None or a string message.

Returns: A function check_convergence(result) that returns the result of the first “non-passing” function in *funcs. A “non-passing” result is one that evaluates to True in a Boolean context (should be a string message)
Return type: callable

krotov.convergence.value_below(limit, spec=('info_vals', T[- 1]), name=None, **kwargs)[source]¶

Constructor for routine that checks if a value is below limit

Parameters

limit (float or str) – A float value (or str-representation of a float) against which to compare the value extracted from Result
spec – A specification of the Result attribute from which to extract the value to compare against limit. Defaults to a specification extracting the last value in Result.info_vals (returned by the info_hook passed to optimize_pulses()). This should be some kind of error measure, e.g., the value of the functional \(J_T\) that is being minimized.
name (str or None) – A name identifying the checked value, used for the message returned by the check_convergence routine. Defaults to str(spec).
**kwargs – Keyword arguments to pass to glom() (see Note)

Returns

A function check_convergence(result) that extracts the value specified by spec from the Result object, and checks it against limit. If the value is below the limit, it returns an appropriate message string. Otherwise, it returns None.

Return type

callable

Note

The spec can be a callable that receives Result and returns the value to check against the limit. You should also pass a name like ‘J_T’, or ‘error’ as a label for the value. For more advanced use cases, spec can be a glom()-specification that extracts the value to check from the Result object as glom.glom(result, spec, **kwargs).

Example

>>> check_convergence = value_below(
...     limit='1e-4',
...     spec=lambda r: r.info_vals[-1],  # same as the default spec
...     name='J_T'
... )
>>> r = krotov.result.Result()
>>> r.info_vals.append(1e-4)
>>> check_convergence(r)  # returns None
>>> r.info_vals.append(9e-5)
>>> check_convergence(r)
'J_T < 1e-4'

krotov.convergence.value_above(limit, spec=('info_vals', T[- 1]), name=None, **kwargs)[source]¶

Constructor for routine that checks if a value is above limit

Like value_below(), but for checking whether an extracted value is above, not below a value. By default, it looks at the last value in Result.info_vals, under the assumption that the info_hook passed to optimize_pulses() returns some figure of merit we expect to be maximized, like a fidelity. Note that an info_hook is free to return an arbitrary value, not necessarily the value of the functional \(J_T\) that the optimization is minimizing (specified implicitly via the chi_constructor argument to optimize_pulses()).

Example

>>> check_convergence = value_above(
...     limit='0.999',
...     spec=lambda r: r.info_vals[-1],
...     name='Fidelity'
... )
>>> r = krotov.result.Result()
>>> r.info_vals.append(0.9)
>>> check_convergence(r)  # returns None
>>> r.info_vals.append(1 - 1e-6)
>>> check_convergence(r)
'Fidelity > 0.999'

krotov.convergence.delta_below(limit, spec1=('info_vals', T[- 1]), spec0=('info_vals', T[- 2]), absolute_value=True, name=None, **kwargs)[source]¶

Constructor for a routine that checks if \(\Abs{v_1 - v_0} < \varepsilon\)

Parameters

limit (float or str) – A float value (or str-representation of a float) for \(\varepsilon\)
spec1 – A glom() specification of the Result attribute from which to extract \(v_1\). Defaults to a spec extracting the last value in Result.info_vals.
spec0 – A glom() specification of the Result attribute from which to extract \(v_0\). Defaults to a spec extracting the last-but-one value in Result.info_vals.
absolute_value (bool) – If False, check for \(v_1 - v_0 < \varepsilon\), instead of the absolute value.
name (str or None) – A name identifying the delta, used for the message returned by the check_convergence routine. Defaults to "Δ({spec1},{spec0}".
**kwargs – Keyword arguments to pass to glom()

Note

You can use delta_below() to implement a check for strict monotonic convergence, e.g. when info_hook returns the optimization error, by flipping spec0 and spec1, setting limit to zero, and setting absolute_value to False. See check_monotonic_error().

Example

>>> check_convergence = delta_below(limit='1e-4', name='ΔJ_T')
>>> r = krotov.result.Result()
>>> r.info_vals.append(9e-1)
>>> check_convergence(r)  # None
>>> r.info_vals.append(1e-1)
>>> check_convergence(r)  # None
>>> r.info_vals.append(4e-4)
>>> check_convergence(r)  # None
>>> r.info_vals.append(2e-4)
>>> check_convergence(r)  # None
>>> r.info_vals.append(1e-6)
>>> check_convergence(r)  # None
>>> r.info_vals.append(1e-7)
>>> check_convergence(r)
'ΔJ_T < 1e-4'

krotov.convergence.check_monotonic_error(result)[source]¶

Check for monotonic convergence with respect to the error

Check that the last value in Result.info_vals is smaller than the last-but-one value. If yes, return None. If no, return an appropriate error message.

This assumes that the info_hook passed to optimize_pulses() returns the value of the functional \(J_T\) (or another quantity that we expect to be minimized), which is then available in Result.info_vals.

Example

>>> r = krotov.result.Result()
>>> r.info_vals.append(9e-1)
>>> check_monotonic_error(r)  # None
>>> r.info_vals.append(1e-1)
>>> check_monotonic_error(r)  # None
>>> r.info_vals.append(2e-1)
>>> check_monotonic_error(r)
'Loss of monotonic convergence; error decrease < 0'