[CPMD-list] DIFFER keyword in CPMD

[Juerg Hutter]

Hi

with this Keyword R12-R23 is constraint to the value dR0.
R12 = |R(n1)-R(n2)| and R23 = |R(n2)-R(n3)|

regards

Juerg

----------------------------------------------------------
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
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On Fri, 13 Dec 2002, chenghuiqc wrote:

> Dear cpmd-listers,
>
> I found that in the CPMD source file
> mm_coninp.F there are a parameter DIFFER. It
> should be one of the keyworks in the CONSTRAINTS
> part, but the manual do not introduce this parameter.
> In the source file there are a remark line that is
>
> DIFFER    n1  n2  n3  dR0 [+1,-1,0]
>
> Who can tell me the meaning of this line?
>
>
> chenhui
> Dept Chem, Nanjing Univ
> P.R.China
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