EACH keyword in print_keys converted in section

[Teodoro Laino]

Dear all,

this message is just to inform all of you that the keyword EACH of  
the print_keys section has been converted into a section.
This had essentially two motivations:
1) The way in which it was handled was not any longer enough for the  
complexity of the code (so it needed to be upgraded)
2) It was very difficult to understand/remember the position of the  
integers corresponding to which iteration level.

Since we had to upgrade the EACH structure I decided to go for  
something more user friendly.
This is the new scheme to control the output frequency.

EACH is now a section, with few keywords controlling the several  
iteration levels:

&EACH
    MD [integer]
    GEO_OPT [integer]
    METADYNAMICS [integer]
    QS_SCF [integer]
    ....
&END

Suppose you want to write the RESTART file of the wave-function only  
at the end of each SCF cycle..
Well it has never been so easy ;-)  :

&SCF
      &PRINT
            &RESTART
                 FILENAME=my_RESTART.wfn
                 &EACH
                      QS_SCF=0
                 &END
                 ADD_LAST NUMERIC
           &END
     ..
..

If one wants to write the restart file of the wave-function only  
every 10 steps of MD and only at the end of the SCF(of the n*10th MD  
step):
&SCF
      &PRINT
            &RESTART
                 FILENAME=my_RESTART.wfn
                 &EACH
                      QS_SCF=0
                      MD          10
                 &END
                 ADD_LAST NUMERIC
           &END
     ..
..
and so on for all other option and print_keys (this syntax applies to  
all print_keys).

Remember that the behavior of all default keywords (and a list of all  
those supported by the section EACH) can be found at the following link:
http://cp2k.berlios.de/input

The keywords specifying the frequency for iteration levels that are  
never explored during the run are simply ignored..
So for example, if you do an MD you can also specify
&EACH
       MD 8
       GEO_OPT 3
&END
But since GEO_OPT is not executed during your MD run that has no  
effects in controlling the output frequency.

There were also few bug fixes related to the output frequency.. so as  
usual I would highly suggest you
upgrade the code and use the new CVS snapshot.

I hope this will be more user-friendly and in case of weird behavior  
related to the print_keys please
don't hesitate to post here the problem! Possible comments as well..

Thanks and sorry for the compatibility problems these changes may  
cause with your input files..

Cheers
Teo