[Octopus-devel] [Octopus-notify] svn commit: r8441 - trunk/src/td by acastro
xavier at tddft.org
Thu Oct 27 17:58:34 WEST 2011
What epot_precalc_local_potential does is to calculate the potential
for each "atom" and store it in memory, this is useful in some cases,
like phonon calculations where you need to calculate the force many
times. But the memory required scales as npoints*natoms, so this
becomes huge for large number of atoms and can't be done in general.
In this case I don't see if you gain anything from calling that function.
On Thu, Oct 27, 2011 at 12:42 PM, <octopus-svn at tddft.org> wrote:
> Author: acastro
> Date: Thu Oct 27 17:42:31 2011
> New Revision: 8441
> Changeset: http://www.tddft.org/trac/octopus/changeset/8441
> The local potential does not need to be regenerated each time if the
> ions do not move. I added a call to epot_precalc_local_potential to
> make sure of this. When using user defined potential, the
> reconstruction of the local potential may take most of the time.
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