Evgenii B. Rudnyi

Blog http://blog.rudnyi.ru

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[DIR] Parent Directory        06-Apr-2011 04:18      -  
[DIR] cuox_pl/                06-Apr-2011 04:18      -  
[DIR] dat/                    06-Apr-2011 04:18      -  
[DIR] out/                    06-Apr-2011 04:18      -  
[DIR] outold/                 06-Apr-2011 04:18      -  
[TXT] COPYING                 06-Jan-2005 15:45    18k  
[TXT] FREE_LICENSE            06-Jan-2005 15:45     1k  
[TXT] makefile                06-Jan-2005 14:21     1k  
[TXT] opt123.cpp              06-Jan-2005 15:13    17k  
[TXT] readme.txt              15-Oct-1997 17:02     9k  
[TXT] y123.cpp                06-Jan-2005 15:14     5k  
[TXT] y123.mod                06-Jan-2005 14:12     2k  

Copyright (C) 1996-1998 Evgenii Rudnyi, http://Evgenii.Rudnyi.Ru/

This software is a copyrighted work licensed under the terms,
described in the file "FREE_LICENSE". 

Note that the license written as the code output concerns the binary
(the same for readme.txt). The source code is covered by
"FREE_LICENSE".

Use at your own risk.

This file is written in 2005.

Simultaneous assessment of the YBa2Cu6O6+z thermodynamics
=========================================================

This is software to accompany my paper [1].

readme.txt is the old manual written in 1997. It looks like that it is
still correct but I have not checked it completely. All files names
now are in lowcase.

I have fixed the code and now it can be compiled with gcc 3.3 on my
Mac. The code requires ZREAL1, ZREAL2 and ZBRENT from IMSL as well as
the varcomp library.

Files
-----

readme.txt is the old manual.

cuox_pl/ contains files to implement class CuOx_plane. Y123 in
y123.cpp and opt123.cpp is an instantiation of this class. This is the
very old version of the phase library from tdlib. Yet, the file format
(*.mod files) is not compatible with the current tdlib.

y123.cpp is a simple driver to compute thermodynamic properties of
YBa2Cu6O6+z.

opt123.cpp is a driver to make an assessment of the YBa2Cu6O6+z Gibbs
energy from experimental data.

dat/ contains the data files (see readme.txt for file formats).
dat/all.dat contains experimental data.
dat/ml.set describes the run corresponding to ML in [1].
dat/wls.set describes the run corresponding to WLS in [1].
dat/run and dat/run2 are scripts to run.

outold/ contains old listings and the Gibbs energies obtained in 1997.
out/ contains listings obtained in 2005 on my Mac.

The results are quite close. There is some difference in the forth
significant digit. I guess that this is okay.

Both y123 and opt123 read the Gibbs energy from the file y123.mod in
the current directory. If you edit this file inaccurately, you may
have an exception. Due to a logistic problem, opt123 does not say what
the exception was (its main is in varcomp), but y123 does. Hence, if
you have some problem with y123.mod, first run y123.

When you run opt123, it make sense to do it several times by using the
result as a new initial guess (see opt/run2). out/r3.lst is clearly
closer to outold/ml.lst than out/r2.lst or out/r1.lst. Well, probaly,
this could be solved by playing with the convergence parameters in
sumsqr.cpp in varcomp.

[1] E. B. Rudnyi, V. V. Kuzmenko, G. V. Voronin. Simultaneous
assessment of the YBa2Cu6O6+z thermodynamics under the linear error
model. J. Phys. Chem. Ref. Data, 1998, v. 27, N 5, p. 855-888.