[CPMD-list] noprint of wavefunctions larger than 100

[Eduard Schreiner]

Patricia Hunt wrote:
> Hi,
> 
>   When using CPMD-3.9.1 and printing wavefunctions (RHOOUT BANDS) with 
> values greater than 2 digits
> 
> eg request print out of wavefunction for orbitals 125,126,127 & 128
> 
>   RHOOUT BANDS
>   4
>  -125
>  -126
>  -127
>  -128
> 
> ONLY output file is WAVEFUNCTION.12
> 
> yet when I request print out of wavefunctions for orbitals 15,16,17, & 
> 18 I get the expected 4 files:
> 
> WAVEFUNCTION.15
> WAVEFUNCTION.16
> WAVEFUNCTION.17
> WAVEFUNCTION.18
> 
> I couldn't find a mention in the lists?  Is there a work around?
> 
>         Tricia.
> 
> ---------------------------------------------------------
> Dr Patricia Hunt
> Department of Chemistry
> Imperial College London
> South Kensington
> London, SW7 2AZ
> Tel: 44 (0)20759-41219
> e-mail: p.hunt at imperial.ac.uk
> web-page: http://www.ch.ic.ac.uk/hunt/
> --------------------------------------------------------------
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://cpmd.org/mailman/listinfo/cpmd-list
> 
> 
Hello Tricia,
this problem is known.
In the current version it should be fixed.

Here a part from the ChangeLog:
#####################
2004-07-14 18:42  hutter

         * densrd.F, densto.F:

         adjust string length

2004-07-14 18:42  hutter

         * densrd.F, densto.F:

         Adjust string length
#####################

Try to set

in the file densrd.F:

CHARACTER  FILEN*100
CHARACTER  FILIN*25

and in densto.F:

CHARACTER  FILEN*100
CHARACTER  FILIN*(*)

This should do it.


Eddi


-- 

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=======================================================================
Eduard Schreiner                        e-mail: eduard.schreiner at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                               http://www.theochem.rub.de
=======================================================================