On Mon, Oct 11, 2010, Jason Swails wrote:
>
> In the course of my work I've been rummaging through runmd.f, force.f, and
> ew_force.f, and figured that while I was there I'd attempt some cleanups,
> like adding intent to variables and consolidating the use of constants.
> Particularly, Boltzmann's constant was defined separately in many different
> subroutines, so I changed it to KB from the constants module (as I think it
> should be). However, the values used in the various subroutines differed
> slightly from the value in constants.f, so now a very large number of tests
> are failing due to inconsistencies in the last reported decimal place for
> temperatures and kinetic energies in several places.
>
> My question is should I purge those changes or keep them and update the
> tests?
Keep them, and update the tests, in my view. However, I would ask that you
not try to change constants that are used in the QM/MM sections: these have
been chosen to match other QM programs, and such comparisons are more
important than getting some "correct" value from NIST.
...thx...dac
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Received on Mon Oct 11 2010 - 12:00:04 PDT
