.. _user-section-retis: The RETIS section ================= The ``RETIS`` section specifies settings for RE(PP)TIS simulations. Note that the section for :ref:`TIS ` also needs to be defined for a RE(PP)TIS simulation. .. pyretis-input-example:: RETIS .. code-block:: rst RETIS settings -------------- swapfreq = 0.5 relative_shoots = None nullmoves = True swapsimul = True rgen = None seed = None Keywords for the RETIS section ------------------------------ The following keywords can be set for the RETIS section: .. |retis_nullmoves| replace:: :ref:`nullmoves ` .. |retis_relatives| replace:: :ref:`relative_shoots ` .. |retis_priority| replace:: :ref:`priority_shooting ` .. |retis_rgen| replace:: :ref:`rgen ` .. |retis_seed| replace:: :ref:`seed ` .. |retis_swapsimul| replace:: :ref:`swapsimul ` .. |retis_swapfreq| replace:: :ref:`swapfreq ` .. _table-retis-keywords: .. table:: Keywords for the RETIS section. :class: table-striped table-hover +-------------------+------------------------------------------------------+ | Keyword | Description | +===================+======================================================+ | |retis_nullmoves| | Determines if we do null moves or not. | +-------------------+------------------------------------------------------+ | |retis_relatives| | Selects and defines relative shooting. | +-------------------+------------------------------------------------------+ | |retis_priority| | Prioritize the ensembles with less cycles. | +-------------------+------------------------------------------------------+ | |retis_rgen| | Determines the rgen to use in retis function. | +-------------------+------------------------------------------------------+ | |retis_seed| | Determines the seed for rgen in the retis function. | +-------------------+------------------------------------------------------+ | |retis_swapfreq| | Defines how often we perform swapping moves. | +-------------------+------------------------------------------------------+ | |retis_swapsimul| | Determines if we swap multiple path ensebles at the | | | same time or not. | +-------------------+------------------------------------------------------+ .. _user-section-retis-nullmoves: Keyword nullmoves ^^^^^^^^^^^^^^^^^ .. pyretis-keyword:: nullmoves boolean If ``True`` we perform null moves in the ensembles not included in a swapping move. Otherwise, no move is done in these ensembles. Default No default, this setting **must** be specified. .. _user-section-retis-relatives: Keyword relative_shoots ^^^^^^^^^^^^^^^^^^^^^^^ .. pyretis-keyword:: relative_shoots None or list of floats This keyword selects and defines relative shooting. Relative shooting means that we perform TIS moves in the ensembles with unequal frequencies. This is selected by specifying the relative frequency for each ensemble in a list, e.g. ``relative_shoots = [0.1, 0.1, 0.2, 0.6]`` for four ensembles, where these numbers give the relative probability of choosing an ensemble. TIS moves are then carried out in the selected ensemble and a null move or no move is carried out in the other ensembles depending on the keyword setting for :ref:`nullmove `. If ``relative_shoots = None`` we are not performing relative shooting and TIS moves are performed in all path ensembles. Default No default, this setting **must** be specified. .. _user-section-retis-priority: Keyword priority_shooting ^^^^^^^^^^^^^^^^^^^^^^^^^ .. pyretis-keyword:: Priority_shooting boolean This keyword automatically and dynamically internally select the relative shooting such that ensembles with a lower cycle number, will be prioritized until they reach a cyclen number equal to the others. This setting simplify the use of |pyretis| in cluster environments in which walltime is rather short. Each ensemble can be, therefore, investigated also if launching several runs. Default The default value is ``priority_shooting = False``. .. _user-section-retis-rgen: Keyword rgen ^^^^^^^^^^^^ .. pyretis-keyword:: rgen string Select the function to use to generate the random number used in the retis function. That is, (1) the selection of the swap move vs shooting or time reversal, (2) detail balance for swap when Stone Skipping or Wire Fencing with high acceptance is used. Default The default value is ``rgen = None``. .. _user-section-retis-seed: Keyword seed ^^^^^^^^^^^^ .. pyretis-keyword:: seed integer Select the seed for the random number generator to be used in the retis function. Default The default value is ``seed = None``. .. _user-section-retis-swapfreq: Keyword swapfreq ^^^^^^^^^^^^^^^^ .. pyretis-keyword:: swapfreq float This defines how often we perform swapping moves. This gives the percentage of swapping moves in the simulation, e.g.: ``swapfreq = 0.5`` corresponds to 50% swapping moves, the 50% other moves will be :ref:`TIS moves `. Default No default, this setting **must** be specified. .. _user-section-retis-swapsimul: Keyword swapsimul ^^^^^^^^^^^^^^^^^ .. pyretis-keyword:: swapsimul boolean If ``True`` several swaps are performed at the same time, that is we attempt to swap several pairs of path ensembles. If this is ``False``, we will only attempt to swap one pair. Default No default, this setting **must** be specified.