[CP2K:3556] source changes to cp2k

[Teodoro Laino]

Hi Noam,

that's basically the same thing. it's only a matter of what the unit means.
Nothing really changed.
Teo

On Oct 25, 2011, at 3:59 PM, Noam Bernstein wrote:

> 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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