Changes

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This page contains the changes in the new releases of Octopus:

7.0
  • Support for CUDA.
6.0
  • New numbering scheme. Now all releases have a major and minor number. Changes in the minor number indicate bug fix releases.
  • The octopus_mpi executable is gone. Now the octopus binary should be used in all cases.
  • New simpler and more flexible interface for Species block. This makes it easier to use external pseudopotentials.
  • Pseudopotential sets, included sets are HGH, SG15, and HSCV.
  • Support for UPF2 and ONCV pseudopotentials.
  • van der Waals corrections.
  • Support for libxc 3.0.0.
  • Solvation effects by using the Integral Equation Formalism Polarizable Continuum Model (IEF-PCM)
5.0.1
  • Several bug fixes to 5.0.0, including supporting GSL 2.0 and use of gcc version 5.0 or later for preprocessing Fortran.
5.0.0
  • Casida: excited-state forces and complex wavefunctions
  • More helpful treatment of preprocessor in configure script
  • Improvements and bugfixes to LCAO and unocc mode
  • Non-self-consistent calculations starting only from density in unocc (e.g. for bandstructure)
  • Utilities can be run in serial without MPI, even after compiling the code with MPI.
  • Hybrid meta-GGAs are enabled.
  • Bugfixes for partially periodic systems.
  • Linear-response vibrational modes: restart from saved modes and numerical improvements
  • FIRE algorithm for geometry optimization
  • OpenSCAD output for geometries and fields
  • VTK legacy output for scalar fields
  • More flexible and safer restart
  • Parallel mesh partitioning using Parmetis
  • New libISF Poisson solver
4.1.2
  • Several bug fixes to 4.1.1, including a critical bug that affected the calculation of GGA and MGGA exchange and correlation potentials.
4.1.1
  • Several bug fixes to 4.1.0.
4.1.0
  • Several bug fixes.
  • Compressed sensing for the calculation of spectra.
  • Improved GPU support.
  • Support for Libxc 2.0.x
  • Tamm-Dancoff approximation, CV(2) theory, and triplet excitations, in Casida run mode
  • PFFT 1.0.5 implementation as Poisson solver
  • FMM implementation through Scafacos library
  • Faster initialization
  • Added Doxygen comments to the source code
  • Support for BerkeleyGW output.
4.0.1
  • Several bug fixes to 4.0.0
4.0.0
  • Many bugfixes.
  • Several improvements for calculations on periodic systems.
  • Libxc is now a stand alone library.
  • Improved vectorization.
  • Experimental Scalapack parallelization.
  • Experimental OpenCL support (for GPUs).
3.2.0
  • Improved parallelization.
  • Support for cross compiling.
  • Initial support for Meta-GGAs.
  • Fixed several bugs with UPF pseudopotentials (they are still considered under development, though).
  • 4D runs for model systems.
  • Inversion of Kohn-Sham equation.
  • Hybrids with non-collinear spin.
  • Several new functionals in libxc.
  • Optimizations for Blue Gene/P systems.
  • Compilation fixes for several supercomputer platforms.
3.1.1
  • Fixed a dead-lock in time propagation.
  • Fixed unit conversion in the output.
  • Fixed a bug with parallel multigrid.
  • Disabled UPF pseudopotentials.
  • Hybrid OpenMP/MPI parallelization.
3.1.0
  • Pseudo-potential filtering.
  • Car-Parrinello molecular dynamics.
  • Parallelization over spin and k-points.
  • Improved parallelization over domains.
  • Improved calculation of unoccupied states.
  • Removed support for FFTW2.
  • Small performance optimizations.
3.0.1
  • Several bug fixes to 3.0.0
3.0.0
  • Physics
    • Hartree-Fock approximation
    • Hybrid XC functionals, more GGA functionals.
    • Sternheimer linear-response calculation of:
      • First-order dynamic hyperpolarizabilities.
      • Magnetic susceptibilities (experimental).
      • Van der Waals coefficients.
      • Vibrational frequencies and infrared spectra.
    • Optimal control theory.
    • Fast Ehrenfest molecular dynamics (http://arxiv.org/abs/0710.3321).
    • Circular dichroism.
  • Algorithms
    • Improved geometry optimization.
    • More precise calculation of forces.
    • Double-grid support.
    • Preconditioning for the ground state and Sternheimer linear response.
    • Interpolating scaling functions Poisson solver (J. Chem. Phys. 125, 074105 (2006)).
    • More pseudopotential formats supported.
  • Parallelization and optimization:
    • Non-blocking MPI communication.
    • OpenMP parallelization that can be combined with MPI.
    • Optimized inner loops, including hand-coded vector routines for x86 and x86_64 and assembler code for Itanium.
    • Optimized scheme to store non-local operators that results in higher performance, better scalability and less memory consumption.
    • Single-precision version (experimental).
  • Other:
    • New platform-independent binary format for restart files (old restart files are incompatible).
    • oct-help command-line utility.
2.1.0
  • The complex executable is gone, all the work is done by the normal (a.k.a real) executable. The type of the wavefunctions is selected automatically according to the input file.
  • Calculation of dynamical polarizabities using linear-response theory.
  • Basic support for full-potential all-electron species.
  • The texinfo documentation has been obsoleted and replaced by an online wiki-based documentation.
  • Debian packages are generated using the gfortran compiler.