Help file for the Mrgddb utility of the ABINIT package.

This file explains the i/o parameters needed for the derivative database (DDB) merging code (MRGDDB).
The user is advised to be familiar with the main ABINIT help file as well as the response function help file before reading the present file. It is important to read also the Analysis of Derivative DataBase code (Anaddb) help file to complement the present reading.

It will be easier to discover the present file with the help of the tutorial (Sorry, not yet available for mrgddb).
It is worthwhile to print this help file, for ease of reading.

Copyright (C) 1998-2004 ABINIT group (XG,DCA)
This file is distributed under the terms of the GNU General Public License, see ~ABINIT/Infos/copyright or .
For the initials of contributors, see ~ABINIT/Infos/contributors .

Goto : ABINIT home Page | Welcome | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography
Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D
The mrgddb code has the purpose to merge "transfer" DDBs 
(that were generated from the ABINIT code) to make a complete DDB
that can be exploited by the Anaddb code.

Previously, it was also needed for the initialisation step of complete DDBs.
This is no longer required.
The input is very simple, and could be given directly at the screen,
or more conveniently, piped from a file.                                                          
The user should provide first the name of the new (output) DDB.
He/she should then give a short description (one line) of this new DDB  
that will be created. This line will be printed at the beginning  
of the DDB.                                                      
The user should then give the number of DDBs that will be merged, then
the whole set of filenames for the DDBs to be merged, one on each line.

Is a merging code really useful ?                                      
The ABINIT code in its present
version is only able to produce results for one q wavevector
for each dataset.  A database for more than one q point can thus be created
using MRGDDB. Also, it is useful to be able to merge different DDBs 
if they are produced independently on different machines.

How does the merging code work ?                                  
The DDBs are made of two parts. The first     
part is a list of the parameters that were used to make the DDB,
and the second part lists the 2DTEs and 3DTEs.                 
The merging code will check if the following variables are exactly  
the same in the different input DDB : natom,        
ntypat, nband, acell, amu, ecut, ixc, lloc, ngfft, occ, rprim,  
typat, xred, zion.                                                      

For nband and occ, the value of occopt is taken into account
(see abinis_help). If possible, MRGDDB will produce
a DDB with occopt=0.
In case of two different data sets, the code will print an error message and stop.  
The code cannot merge two DDB that have been generated
using two different geometries   
or convergence (ecut, ...) parameters.                              

The only exception is connected to the possibility to use Time-reversal
symmetry to decrease the number of special k points when the
wavevector of the perturbation is Gamma. In that case, the code 
will merge the DDBs and put the largest set of k-points inside
the new DDB.
MRGDDB will copy the latest date of the transfer or current 
DDB and copy it in the new DDB.                                         
It will also take the less accurate tolwfr and copy it in the new DDB. 
This ends the first part of the action of MRGDDB, namely  
to compare the information of the two different DDB.                 
When the checking is done, MRGDDB will check the content             
of the different data blocks and constitute the new DDB by         
copying sequentially the non-identical blocks and merging the     
identical blocks. In case two elements are identical, MRGDDB
copies the value of the transfer DDB.                               
(This latter property makes it easy to get rid of old, erroneous data
and put new, correct data in its place)

Finally, the summary of the blok content of the DDB is provided
at the end of the DDB file.

Goto : ABINIT home Page | Welcome | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography
Help files : New user's guide | Abinis (main) | Abinis (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D