LAT lattice point charges
Peter Knowles
peterk at tc.bham.ac.uk
Wed Dec 1 16:24:51 GMT 1999
seth carlton olsen wrote at 14:28 on 30 November 1999:
>
> Are there any known bugs or problems with using the lattice point
> charges specified by LAT entries in the geometry. I have been unable to
> get the program to recognize them and use them in the calculations I have
> been running.
>
> Seth Olsen
The LAT command is on the list of things to be improved. It still
works with an obsolescent form of input, but not yet with the standard
geometry={...};rhf;...
It is necessary, rather, to explicitly call the integral program using
the INT command, and then to add LAT commands immediately
afterwards. The following (rather unphysical) example shows how it
works, both with and without symmetry.
Peter Knowles
geometry={f}
a=2
a2=a/sqrt(2)
int
lat,a,0,0,-1
lat,0,a,0,-1
lat,0,0,a,-1
lat,a2,a2,0,1
lat,0,a2,a2,1
lat,a2,0,a2,1
rhf;wf,10,1
geometry={nosym;f}
a=2
a2=a/sqrt(2)
int
lat,a,0,0,-1
lat,-a,0,0,-1
lat,0,a,0,-1
lat,0,-a,0,-1
lat,0,0,a,-1
lat,0,0,-a,-1
lat,a2,a2,0,1
lat,a2,-a2,0,1
lat,-a2,a2,0,1
lat,-a2,-a2,0,1
lat,0,a2,a2,1
lat,0,a2,-a2,1
lat,0,-a2,a2,1
lat,0,-a2,-a2,1
lat,a2,0,a2,1
lat,a2,0,-a2,1
lat,-a2,0,a2,1
lat,-a2,0,-a2,1
rhf;wf,10,1
--
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemistry, Univ. of Birmingham, Edgbaston, Birmingham, B15 2TT, UK.
WWW http://www.tc.bham.ac.uk/~peterk/
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