[Octopus-devel] [Octopus-notify] svn commit: r5223 - in trunk/src: hamiltonian opt_control by acastro

[Xavier Andrade]

Hi Alberto,

Can we then remove the support for sparskit?

X

On Wed, 15 Apr 2009, octopus-notify at tddft.org wrote:

>      Author: acastro
>        Date: Wed Apr 15 00:36:00 2009
> New Revision: 5223
>   Changeset: http://www.tddft.org/trac/octopus/changeset/5223
>
> Modified:
>   trunk/src/hamiltonian/hamiltonian.F90
>   trunk/src/opt_control/propagation.F90
>   trunk/src/opt_control/target.F90
>   trunk/src/td/td_rti.F90
>
> Log:
> QOCT with time-dependent targets was not working, since I don't know
> when. I have put it back to work (I think), although some more testing
> is needed.
>
> In order to make it work, I added the option of using Crank-Nicholson
> as time propagator, without using the SPARSKIT package to solve the
> linear system -- instead I use the QMR solver. The reason is (1) that
> I was finding this latter option very slow, and (2) it would be nice
> to have Crank-Nicholson without depending on SPARSKIT anyway.
>
> For open-boundaries calculations (transport), the Crank-Nicholson with
> the QMR solver is used also. It would be nice to unify the two procedures.
>
>
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