ABINIT utilities
================


TO BE UPDATED



In this directory, different utilities for the ABINIT code
are (and will be) placed. There are two groups of such utilities :

 A. Those related to the code maintenance
 B. Those for the computation of some physical property 

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

A. Code maintenance
-------------------

1) fldiff.pl   
 The source of the fldiff script, written in perl. This source
 will be preprocessed automatically when one of the following
 will be issued in the ~ABINIT directory :
 make abinis, make abinip, make lapack, make ffts, make numrecip ...
 The preprocessing operation will simply add at the top
 of the script the location of the perl package, found in the
 makefile_macros file adapted for the specific machine.
 The fldiff script is used for automatic analysis of the output of
 test cases, see directories ~ABINIT/Test_v1, ~ABINIT/Test_fast,
 ~ABINIT/Test_paral .

2) FT77to90 and fixed_to_free
 'FT77to90' is a perl script that is able to translate a file written
 in Fortran77 fixed format to Fortran90 free format. What it does
 is relatively well explained. The csh script 'fixed_to_free'
 is the driver of 'FT77to90', and slightly change its output.

3) abirules.pl
 The source of the abirules script. The latter is able to enforce 
 automatically some of the ABINIT rules in F90 files.
 
4) change
 A bash script, to change automatically some expression into another
 is a whole set of files, while making back-up copies of the old version.

5) mkroutine
 Make a new F90 routine, with the correct robodoc header, and 
 structure that follows ABINIT rules.

6) parents
 Locate all parents and children of a F90 routines, and write
 them in the routine.

7) var-file-index.py
 Build the file "Infos/varfileindex.html" which refers all the
 input variables inside the input files of tests.

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

B. Computation of physical properties
-------------------------------------

1) dynamic_pol.f
 Compute the frequency-dependent polarisability, from the TDDFT
 output of ABINIT

2) MatLab_data_analysis
 A directory that contains a script for the MaLab treatment
 of data from ABINIT output.

3) get_irreps.py
 A script to find the irreducible representation to which the Gamma phonons belong
