Changes

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

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.

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.