The RETIS section¶
The RETIS
section specifies settings for RE(PP)TIS simulations. Note
that the section for TIS also needs
to be defined for a RE(PP)TIS simulation.
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:
Keyword | Description |
---|---|
nullmoves | Determines if we do null moves or not. |
relative_shoots | Selects and defines relative shooting. |
priority_shooting | Prioritize the ensembles with less cycles. |
rgen | Determines the rgen to use in retis function. |
seed | Determines the seed for rgen in the retis function. |
swapfreq | Defines how often we perform swapping moves. |
swapsimul | Determines if we swap multiple path ensebles at the same time or not. |
Keyword nullmoves¶
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.
Keyword relative_shoots¶
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
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.
Keyword priority_shooting¶
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
.
Keyword rgen¶
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
.
Keyword seed¶
Select the seed for the random number generator to be used in the retis function.
- Default
- The default value is
seed = None
.
Keyword swapfreq¶
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 TIS moves.
- Default
- No default, this setting must be specified.
Keyword swapsimul¶
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.