[Octopus-devel] [Octopus-notify] svn commit: r4981 - in trunk/src: system by dstrubbe
xavier at tddft.org
Fri Feb 20 07:26:07 WET 2009
On Fri, 20 Feb 2009, octopus-notify at tddft.org wrote:
> *) The application of perturbations involved first applying phases
> e^ikr. In fact, this is incorrect because when pseudopotential
> projectors are used, they apply these phases themselves. The phases
> are no longer applied in the perturbations.
The projectors only apply the difference of the phase, not the whole
phase, if you have a look at projector.F90, lines 201-203 you see it:
kr = sum(kpoints(1:ndim, ik) * &
(this%sphere%x(is, 1:ndim) - this%sphere%mesh%x(this%sphere%jxyz(is), 1:ndim)))
this is done in this way because when applying the hamiltonian you already
have the phase in the wave-function.
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