We are pleased to announce Siesta 5.2.0, a major update of SIESTA 5 with significant changes and usability improvements. Siesta 5.2.0 includes the following changes:
Improve the performance of grid-related communications by using asynchronous techniques (by Rogeli Grima, BSC). The BSC modifications have been made compatible with the variable-nsm redistribution scheme by Federico Pedron, who also added documentation. Also, replace the algorithm for pre-computation of the communication pattern for the redistribution of orbital-based matrices from block-cyclic to grid-based for better scalability.
New on-the-fly compilation of ELSI with automatic handling of its dependencies.
Interface to the ELSI library of solvers, in “DM mode” (i.e., calling directly the integrated solvers that take H and S and return DM and the EDM). Support for collinear spin and k-point sampling is available (in fully parallel mode). The non-collinear spin case is not yet supported.
Streamlined atomic charge output: now Mulliken, Voronoi and Hirshfeld charges exhibit the same behaviour across different parts of the code, with the possibility of printing any of the three during, before or after the SCF cycle. In this regard, new options are available for atomic charge printing.
Prettified atomic charge output, while also making it easier to post-process.
Added new toolchain to fix Intel LLVM-based compilations (ifx).
Added -Monline option for NVHPC compilations.
Added profiling support for NVTX.
Bumped DFT-D3 version to avoid issues with Cray compilers.
Added workaround on flook interface for Cray compilers.
Fixed total energy output in MD.nc output.
Fixed ioeig being called from all nodes, thus producing an I/O bottleneck.
Fixed a bug introduced in 5.0 that prevented the printing of the TDEIG file.
Removed references to k-cutoff in test suite.
Removed m_hs_matrix, which was never used.
Modularized manual to use in tandem with the Siesta Docs webpage.
Added thread-count to times file.
Expanded information offered in the build info.
Denchar now prints dummy atom for compatibility with VMD and XCrysden.