The ``direct translation'' method next up previous
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The ``direct translation'' method

We can think of the action of the operators in the factorization considered above in a different and very useful way with respect to developing code.

Looking at

displaymath248

we see that the action of the first operator on (x,p) can be regarded as producing a new phase space vector (x',p'). The new values, (x',p') can be thought of inputs to the next operator tex2html_wrap_inline532 which acts to produce a new phase space vector (x'',p''), which is then the input to the last operator tex2html_wrap_inline536 . This is summarized as follows:

eqnarray254

Using the expressions for tex2html_wrap_inline386 and tex2html_wrap_inline388 , we find that this gives

eqnarray259

Now, back substituting, we have

eqnarray274

and

eqnarray279

which reproduces the velocity Verlet method derived in the previous section.

The advantage of this approach is that we can now interpret each operator in a factorization as an independent update step on a phase space vector in which the output from the action of one operator is the input for the action of the next. Thus, once we know how the operators act, we may simply look at an operator factorization and create a set of update steps that can be turned into pseudocode or code.

To see how this works, we start by creating a dictionary of operators and their ``translations'' into update steps:

eqnarray285

where tex2html_wrap_inline542 indicates that the quantity on the left is ``overwritten'' by the quantity on the right. Thus, the operators in the factorization

displaymath293

can be ``directly translated'' into the set of update steps expressible in pseudocode as

eqnarray299

where the symbol Dt designates the time step tex2html_wrap_inline410 . The reason the call to a ``routine'' which gets the new force is needed after the position update step is that the position changes there, and so must the force.


next up previous
Next: About this document Up: No Title Previous: Action of the factorized

Mark Tuckerman
Thu Oct 17 21:36:23 EDT 2002