source changes to cp2k

Noam Bernstein no... at bollweevil.gdbg.org
Tue Oct 25 13:59:12 UTC 2011


Hi - I'm using CP2K in REFTRAJ mode, and I see that the unit conversion of
the positions has been changed from:
  1.172        (tlaino   28-Aug-08):        particle_set(i)%r(1) =
cp_unit_to_cp2k(particle_set(i)%r(1),"angstrom",error=error)
  1.172        (tlaino   28-Aug-08):        particle_set(i)%r(2) =
cp_unit_to_cp2k(particle_set(i)%r(2),"angstrom",error=error)
  1.172        (tlaino   28-Aug-08):        particle_set(i)%r(3) =
cp_unit_to_cp2k(particle_set(i)%r(3),"angstrom",error=error)
to:
  1.199        (vondele  09-Oct-11):        particle_set(i)%r =
particle_set(i)%r*bohr

Does this mean that the units REFTRAJ assumes for its positions have changed, or
am I just misunderstanding the CP2K unit conversion syntax?

      thanks,
      Noam



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