# Changes

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

- Support for CUDA.

- 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)

- Several bug fixes to 5.0.0, including supporting GSL 2.0 and use of gcc version 5.0 or later for preprocessing Fortran.

- 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

- Several bug fixes to 4.1.1, including a critical bug that affected the calculation of GGA and MGGA exchange and correlation potentials.

- Several bug fixes to 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.

- Several bug fixes to 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).

- 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.

- 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.

- 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.

- Several bug fixes to 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).
command-line utility.`oct-help`

- 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.