~nickpapior/siesta/trunk-kovalp

  • Committer: Alberto Garcia
  • Date: 2007-05-18 14:24:18 UTC
  • mfrom: (unknown (missing))
  • Revision ID: Arch-1:siesta@uam.es--2006%siesta-devel--reference--2.1--patch-58
Refinements of XML tester. New ioncat program
Eduardo Anglada's bugfixes to the XML tester package:

* Apply bugfixes to compare_m.f90.
* Initialize variable 'len' in m_reader.f90 to suit buggy compilers.
* Use the 'normalize' DOM function to consolidate adjacent text nodes.
  (rather than changing the pcdata processing in the SAX parser).
* Add removal of tolerances.dat and diff output to the 'clean' target
  in test.mk

New features:

* Use the command-line options processor. Valid options:

 -d       : enable debugging output.
 -t FILE  : specify tolerances file.
 -g LOGTOL: specify (minus log10 of) global tolerance
 -s       : stop after first error
 -e NUM   : stop after NUM errors

* By default, the tester does not stop after errors.

* Enhance xmlparser/Tests/compare.sh to accept options.

* Modified f2kcli.F90 to fit gfortran (this compiler
already implements all the functionality, so a 
preprocessor symbol is used to disable the module).

* Added Src/Sys/gfortran.make

-------------

* New program "ioncat" in Src to analyze the content of .ion files.

 Usage: ioncat [options] Species_Label
 Options:
  
  -s          : Show header information
  -i          : Print indexes of unique orbitals
  -j          : Print indexes of unique KB projectors
  -o ORBINDEX : Generate table for orbital ORBINDEX
  -k KBINDEX  : Generate table for KB proj KBINDEX
  -v          : Generate table for Vna potential
  -Z          : Zoom in near rc for table generation
  -h          : Print this help message

The accompanying script ionplot.sh shows how to drive 
ioncat to plot the results.

Filename Latest Rev Last Changed Committer Comment Size
..
Docs 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Examples 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Pseudo 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Src 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Tests 124 18 years ago Alberto Garcia Re-organization of Tutorials and Tests Updated Diff
Tutorials 16 19 years ago Alberto Garcia Siesta-1.2.15 (changes for School, non-coll gga, s Diff
Util 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
README 195 17 years ago Alberto Garcia New treatment of fractional atoms in VCA. Bug fix 617 bytes Diff Download File
SIESTA_LICENCE 157 18 years ago Alberto Garcia Update top-file README and SIESTA_LICENCE 7.9 KB Diff Download File
version.info 221 17 years ago Alberto Garcia Refinements of XML tester. New ioncat program Edua 60 bytes Diff Download File