The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Almost certainly.

For the moment, I have at least 3 other contribs to work on, so if you're 
enthusiastic, go for it and code. You even have the tests to make sure you 
don't corrupt anything.

The main gain should be in dens_in_sphere, which still runs over all atoms
instead of iatsph, and doing things atom by atom: partial_dos_fractions
then tetrahedron for each atom in turn - that should be simple enough. Put
the atom loop in scfcv or make an intermediate subroutine.

Parallel cases with mkmem < nkpt should also be incorporated (less
simple).

bye

Matthieu

On Fri, 18 Jun 2004, Orlin Blajiev wrote:

> Hi
> 
> I try to produce the projected DOS . Everything goes OK to the last 
> moment when the code attempts to allocate quite an array > 1.5 Giga and 
> fails at that.  Is it there something that can be done about this?
> 
> Best regards,
> 
> Orlin Blajiev
> 
> 

-- 
===================================================================
Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52