meaning of global and subconfigurations in bsse calculation

[David T]

Dear all

I am trying to understand the meaning of global and subsystem configuration 
in a bsse calculation.

I guess the sybsystem is simply the different parts of the system I would 
like to study, for instance AB I will define 2 fragment and then I will 
have subsystem 1 0 and 0 1.

On the other hand I am lost in the possible meaning of global 
configuration, the only information I could find here on the group was an 
topic from which I've seen it is defined several time so I wonder if the 
input I found is correct and the meaning of it.

  &BSSE
    &FRAGMENT
      LIST ...
    &END FRAGMENT
   &FRAGMENT
      LIST ....
    &END FRAGMENT
    &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 1
    &END

  &CONFIGURATION
     GLB_CONF 1 0
     SUB_CONF 1 0
   &END

   &CONFIGURATION
     GLB_CONF 0 1
     SUB_CONF 0 1
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 1 0
   &END
   &CONFIGURATION
     GLB_CONF 1 1
     SUB_CONF 0 1
   &END
  &END BSSE

what I would have done is 

GLB_CONF 1 1
SUB_CONF 1 1

GLB_CONF 1 1 
SUB_COND 1 0

GLB_CONF 1 1
SUB_CONF 0 1

Nevertheless also in this case it seems strange to me have to define the 
global configuration so that I imagine I'm missing something.

Any comment, advice or even link to examples which I could not find are 
more than welcome

Cheers
Davide
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170214/908286d8/attachment.htm>