[Octopus-notify] svn commit: r5609 - in trunk: src/ions src/td testsuite/open_systems by nitsche

[octopus-notify at tddft.org]

      Author: nitsche
        Date: Tue Jun 16 12:35:21 2009
New Revision: 5609
   Changeset: http://www.tddft.org/trac/octopus/changeset/5609

Modified:
   trunk/src/grid/ob_interface.F90
   trunk/src/ions/simul_box.F90
   trunk/src/td/ob_mem.F90
   trunk/src/td/ob_rti.F90
   trunk/src/td/ob_terms.F90
   trunk/testsuite/open_systems/02-wavepacket_2d.test
   trunk/testsuite/open_systems/04-propagate_eigenstate.test

Log:
* extended output for surface Green function calculation
* more bugfixes (allocation of arrays with size 0, probably the cause for some test-suite failures)
* removed double saving of the wave function in the transport propagator
* initial changes for simulating an open system with leads attached to every side, not working yet
  - added variable OpenBoundariesMaxMemCoeffs, this is useful for simulating an open system with a linear scaling propagation
  - changed interface calculations to handle a non-connected mesh
* updated some open boundary tests