[Octopus-devel] Re: [Octopus-users] different geometric shapes for a finite system

[Miguel Marques]

  Hi all,

  Reading this mail, there was something that came to my mind: How about
allowing for user defined simulation boxes. By this I mean something
like:

a = 2
b = 3
BoxShape = "a*x^2 + b*y^2 < 1"
%Lsize
  0.5 | 1/3
%

The Lsize thing is necessary, so that octopus knows the maximum
dimensions of the box (it can not search wildly).

In this way, one could run, e.g., quantum dots with arbitrary shapes...

In fact, in the last 20 minutes, I added boolean operators to
liboct_parser that are essencial to make this work. Should I commit
this, as it very localized (changes grammar.y and adds 10 lines in
parse_exp.c)? I haven't implemented AND ("||"), OR ("&&") operators, but
that takes again 10 minutes...

  cheers,
  miguel