[CP2K:86] print the MD step number in MOLECULAR_STATES file

[Teodoro Laino]

This was one part of the code not yet fully converted to the new  
input...
Thanks for pointing out this problem I will fix it ASAP

teo
On 27 May 2007, at 02:31, lml... at gmail.com wrote:

>
>  I run MD calculation and want to print the step number ( iteration
> level) in the MOLECULAR_STATES  file for my MD calculation. I do not
> know why my input does not work for Molecular states part (it can
> print the diplole for each step but it does not print step number
> along the  MOLECULAR_STATES), but Mulliken is ok.
>
>  &PRINT
>    &MULLIKEN
>     COMMON_ITERATION_LEVELS 10000
>     ADD_LAST NUMERIC
>     FILENAME ./mulliken
>    &END MULLIKEN
>
>    &MOLECULAR_STATES
>     COMMON_ITERATION_LEVELS 10000
>     FILENAME ./dipole
>     ADD_LAST NUMERIC
>    &END MOLECULAR_STATES
>
>    &LOCALIZATION LOW
>     ADD_LAST NUMERIC
>     COMMON_ITERATION_LEVELS 10000
>     FILENAME ./loc
>     LOC_TYPE L1SD #JACOBI #DIRECT #Crzay
>     EPS_LOCALIZATION 1.0E-8
>    &END LOCALIZATION
>   &END PRINT
>
>
> >