[CP2K:4769] Units of Morse potential

Teodoro Laino teodor... at gmail.com
Wed Nov 6 14:39:16 CET 2013


It is possible to assign generic units on that keyword. Of course, doing in this way, there will be no check for possible user errors…
I’ll commit this later today.
Teo

On 06 Nov 2013, at 13:12, Chuong <nguyen.h... at gmail.com> wrote:

> There is indeed a problem, if you try to convert to Hartree and bohr^-1 you get this error message:
> **************************************************************************
>  *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
>  *** Defined as (bohr^-2hartree) specified in input as (hartree). These ***
>  *** units are incompatible!                                            ***
>  **************************************************************************
> 
> 
>  **************************************************************************
>  *** 13:04:44 ERRORL2 in input_parsing:get_r_val Incompatible units.    ***
>  *** Defined as (bohr^-2hartree) specified in input as (bohr^-1). These ***
>  *** units are incompatible!                                            ***
>  **************************************************************************
> 
> The default units have dimensional problem. I suppose until it get fixed, we have to convert somehow the factors by hand but the that's quite problematic with the wrong units.
> 
> Le vendredi 6 janvier 2012 18:58:02 UTC+1, Matt W a écrit :
> Hi,
> 
> when adding a classical Morse potential is there a way to change the units, and the defaults are Hartree and bohr^-1?
> 
> It appears to need a list of parameters set under the keyword K, but for the Morse potential K1 and K2 have different dimensions...
> 
> K1*[(1-exp(-K2*(R-R0)))^2-1])
> 
> Sorry, it's too late on Friday to go digging into the input parser.
> 
> Cheers,
> 
> Matt
> 
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