[CPMD-list] problem with pair correlation function

[Juerg Hutter]

Hi

what is exactly your problem?

How to calculate a pair correaltion function is described
in detail in the books of
Allen and Tildesley, Computer Simulations of Liquids, Clarendon Press
Frenkel and Smit, Understanding molecular Simulation, Academic Press

There you can even find simple Fortran codes.
Usually, only the most simple case is given (mono-atomic liquids)
and programs have to be adopted for each special case
(multiple atom types etc.).

If your problem is realted to the format of the
CPMD TRAJECTORY file, here is a pseudo-code that reads
a TRAJECTORY file

  do iframe=1,nframe
    do iat=1,natoms
      read(TRAJECTORY,*) id,c(1,iat),c(2,iat),c(3,iat)
    enddo
  enddo

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Sat, 19 Mar 2005, Younes Ansari wrote:

> Dear CPMD_list:
>      I am still having problem using the CPMD trajectory to get the pair correlation function of it.
>      Didn`t anybody do the same before which can help me through that.
>         THANKS....
>
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