[Octopus-devel] cvs commit: marques/octopus/src derivatives.F90 nl_operator.F90

[cvsusers at tddft.org]

acastro     2005/07/20 09:36:01 WEST

  Modified files:
    octopus/src          derivatives.F90 nl_operator.F90 
  Log:
  Symmetrization of the differential operators defined on curvilinear
  coordinates, so that the Laplacian is Hermitian, and the gradient
  is skew-Hermitian.
  
  This change is so easy that I am almost embarrassed of myself.
  All the difficulties associated to the non-Hermiticity of
  the Hamiltonian are gone (namely the horrible convergence problems
  in the ground state, and the possible-to-come difficulties in the
  propagation).
  
  The way this is achieved is outrageously simple; had I thought about
  this half a year ago and we would have been using curvilinear
  coordinates since then. I will explain it in our next meeting
  (in anycase, from outside, it is a sheer change of value of the
  coefficients, so you need not worry about it, nothing should have
  been broken).
  
  The next big problem is the enourmous memory requirements. I think
  that this can be alleviated by refining the stencils.
  
  Revision  Changes    Path
  1.24      +42 -1     marques/octopus/src/derivatives.F90
  1.14      +87 -3     marques/octopus/src/nl_operator.F90