Due to changes in the development platforms and release model, there are at present a few parallel developments:
stablebranch is rel-4.1
This release branch includes: hybrid parallelization using MPI+OpenMP; new solvers (ELPA and MRRR for diagonalization, and PEXSI for massive calculations, without diagonalization); DFT+U functionality; spin-orbit coupling in the local approximation; new mixing algorithms for improved convergence; more constraint possibilities for geometry optimizations; gate calculations using charge/Hartree gates; and more.
Siesta 4.1 also includes a complete rewrite of TranSIESTA with several improved inversion algorithms and the ability to perform N(>=1)-electrode calculations. TBtrans is also completely rewritten to follow the progress in TranSIESTA with regards to N-electrode calculations.
current development(master branch) has all of the features in 4.1 plus full Spin-orbit, TD-DFT, and other enhancements.
In addition, there are two special development branches:
Branch rel-MaX-1 is a special release branch that contains features implemented within the MaX Center of Excellence EU H2020 project. It is addressed to HPC users that want to try the new optimizations and enhancements, and give feedback on them. It currently contains, in addition to the features in
- An interface to the ELSI solver interface library
- Support for PSML pseudopotentials
- Extra optimizations to the parallel operation
- A more modular architecture, using libraries and other modules developed within MaX.
Branch rel-MaX-2 contains, in addition to the features in
- Support for mixed boundary conditions through the PSolver library.
- A re-designed OMM linear-scaling method, leveraging the DBCSR library.
The rel-4.0 branch was the first with a GPL distribution model. It contains a number of new features and improvements over the 3.X versions (van der Waals functionals, load-balancing code for real-space grid operations, a Wannier90 interface, the Orbital-Minimization-Method solver, etc).
The latest official release is 4.0.2 (release notes)