[Octopus-notify] [Octopus] #37: Unconsistent and radom SCF convergency

[Octopus]

#37: Unconsistent and radom SCF convergency
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  Reporter:  xavier        |       Owner:  anonymous           
      Type:  defect        |      Status:  closed              
  Priority:  critical      |   Milestone:                      
 Component:  octopus-core  |     Version:  trunk               
Resolution:  fixed         |    Keywords:  ifort, gfortran, scf
---------------------------+------------------------------------------------
Changes (by xavier):

  * status:  new => closed
  * resolution:  => fixed

Comment:

 The unstableness of the SCF iteration is fixed by adding the Rayleigh-Ritz
 projection (changeset 2321) for all compilers (ifort, gfortran,
 pathscale). Now with pathscale and gfortran, all runs take 35 iterations.

 There is still a bug associated to the undeterministic behaviour.

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Ticket URL: <http://www.tddft.org/trac/octopus/ticket/37>
Octopus <http://tddft.org/programs/octopus/>
A TDDFT solver