Subject: fda: a C++ atomic code

From: David Heisterberg <[email-masked]>
Date: Thu, 13 Apr 1995 17:17:25 -0400

FDA, a finite difference C++ atomic structure code is available from
the CCL ftp server in

    pub/chemistry/software/SOURCES/Cpp/atomic-DF

FDA is an "object inclined" (it may be stretching it to call it
object oriented) program for density functional atomic structure
calculations.  It bears a striking similarity to Herman and Skillman's
1963 code (and in its initial release doesn't push the level of
theory any farther).

However, FDA does have some nice features:

  a simple input form, but one that allows for pretty complete
  control of grid generation, convergence, functional calculation,
  and orbital occupation;

  a total energy and energy breakdown;

  a simple dump file that can be used to extract additional
  orbital-related quantities, or generate basis sets suitable
  for Fenske-Hall or Ellis' DVXA;

  a reasonably easy to follow source code that should build
  without difficulty on most platforms.

--
Dave Heisterberg
The Ohio Supercomputer Center