Index of /~dhv/uspp/uspp-736/Utils

 Name                    Last modified       Size  Description

 Parent Directory        02-Dec-2006 10:48      -  
 LICENSE                 30-Dec-2001 11:49    18k  
 Makefile                16-Jul-2002 15:24     2k  
 read_uspp.f             02-Dec-2006 11:38     3k  
 reform.f                09-Jul-2002 09:36    20k  

========
reform.f
========

The utility program 'reform' can be used to convert the
pseudopotential datafiles between binary (default) and formatted
formats.

The runatom.x program generates pseudopotentials (*.uspp files)
in a binary format using "unformatted" fortran write statements.
It is recommended that compiler options be set such that these
are written in IEEE format (see Doc/FORMAT); in this case, and
assuming that the solid-state program that reads the *.uspp files
also expects them in IEEE format, then it should be possible
to transfer the datafiles between computers without problem.
(Of course, if using ftp, set the 'binary' option.)

However, if this proves problematic for one reason or another,
then the 'reform' program can be used as follows:

-- On the computer where the pseudopotential is generated,
   compile reform.x (using the same compiler options as used for
   runatom.x) and use it to read the unformatted binary *.uspp
   file and convert it to a formatted ascii file.

-- Transfer the ascii file and the reform.f program to the computer
   where the solid-state program will run.

-- Compile reform.x (using the same compiler options as for the
   solid-state program) and run it again to convert the file back
   from formatted to unformatted form.

Reform.x reads three lines from standard input; an example is

1                                     # itype
022-Ti-ca-sp-vgrp.uspp                # file to be read from
022-Ti-ca-sp-vgrp.txt                 # file to be written to

The first number 'itype' is a key:
   itype=1 means convert unformatted to formatted
   itype=2 means convert formatted to unformatted

The second and third lines contain the name of the file read from
and the file written to, respectively.


===========
read_uspp.f
===========

This is a dummy program that does nothing but read in a binary
pseudopotential file of version 732 or later.  It could form the
basis for other conversion programs, or simply serve as a concise
summary of the pseudopotential file format.


					David Vanderbilt
					July 2002

------------------------------------------------------------------------
Prof. David Vanderbilt               Phone: (732) 445-2514
Department of Physics and Astronomy  Fax:   (732) 445-4400
Rutgers University                   Email:  dhv@physics.rutgers.edu
136 Frelinghuysen Road               http://www.physics.rutgers.edu/~dhv
Piscataway, NJ 08854-8019   USA
------------------------------------------------------------------------