Subject: Re: roll your own rant (was Large matrix diagonalization).

From: "David E. Bernholdt" <[email-masked]>
Date: Fri, 30 Jul 1999 15:21:12 -0400

Hi Matt,

Actually, as much as it may surprise people, I agree with virtually
everything you said.

If someone takes a careful and thorough look at what's already out
there, and determines that nothing meets their needs, then they must
certainly roll their own in some fashion.  It is those who don't look
and instead reinvent the wheel (or borrow an old squared-off wheel
>from some old comp. chem. code) that I have a quarrel with.

Likewise I think those who treat linear algebra routines as a black
box are asking for trouble, but that's quite different from having to
write it yourself.

Once you have determined that something new must be done, I still
think its worth trying to interest an NA person in the problem, but it
sounds like I've had better luck than you :-) I suppose it also
depends on how central the problem you've encountered is to what you
want to do.  Indeed, sometimes you can't afford to wait.

But I think a key point to observe is that historically, NA folks have
invested a lot of effort on problems relevant to say fluid dynamics or
finite element methods and less to those relevant to chemistry.  And I
believe one of the primary reasons for this is that we chemists have
not made a sufficient effort to bring our problems to the attention of
the NA community.  The more we do this, the more chemistry-related
problems will be treated as a matter of course ny the NA folks, and
then the next time we've got a problem, maybe we _will_ find a
ready-made solution in the NA community.

David
--
David E. Bernholdt                      | Email:  [email-masked]
Northeast Parallel Architectures Center | Phone:  +1 315 443 3857
111 College Place, Syracuse University  | Fax:    +1 315 443 1973
Syracuse, NY 13244-4100                 | URL:    http://www.npac.syr.edu