v5.12.0

What's Changed

Human-generated changelog:

• The full workflow for NBRA and non-NBRA! calculations with TD-DFTB excited states is now available, although needs more testing (main contributor: Alexey Akimov)
• Added multiple auxiliary functions for reading the NA-MD-related output of DFTB+ calculations (main contributor: Thomas Niehaus)
• Extensive testing of Libra/MOPAC interface for INDO-S/CI excited state calculations (main contributor: Kevin Walsh)
• The new approaches accounting for spin-adaptation in the CI expansion of excited state, truncation of the CI expansion and using controlled space of occupied orbitals in the SD definition are now added to Libra/MOPAC and Libra/DFTB+ workflows, simplifications for singlet excited states are also added (contributors: Alexey Akimov, Kevin Walsh, Thomas Niehaus)
• Added general functionality to construct arbitrary spin-state CSFs, added the workflows to proper calculation of SD, CSF, and CI time-overlaps - the older mapping functions are deprecated, new procedures now ensure consistent ordering of orbitals in Slater determinants and the corresponding sign effect, to prevent arbitrary phases (main contributor: Alexey Akimov)
• Finalized implementation of the kc-RPMD approach (main contributor: Victor Suarez)
• Improvements in HEOM: Matsubara frequencies can be complex now, initial tests of other spectral densities in HEOM (main contributor: Victor Suarez)
• Improvement of HEOM calculations: more efficient hierarchy generation, possibility to initialize the calculations using existing auxiliary density matrices, and parallelism (main contributor: Victor Suarez)
• Added less frequent printing of computed properties in TSH and HEOM calculations, which is particularly useful for long runs (main contributor: Victor Suarez)
• Implemented Local Diabatic Representation (LDR) approach, related to the one of Bing Gu (main contributor: Daeho Han), including functionality for grid sampling/construction, property calculations (populations/coherences), etc.
• Added module for generation of quasi-regular grids (implemented by Alexey Akimov using Fortran code provided by Vladimir Mandelshtam)
• Clean up to remove multiple compilation warnings (main contributor: Simone Balducci)

Automatically-generated changelog:

• Finished incorporating new single excitation specific functions to mopac workflow by @ktwalsh in #264
• Add more analyses in the LDR dynamics by @DaehoHan in #265
• Added "nprint" control parameter to print every nprint timesteps, default to 1. Removed redundant KC-RPMD "d" parameter consistent with 2026 paper. Commented in unit description for KC-RPMD parameters. by @suarez-va in #266
• Some readers for DFTB output with example usage by @thomas-niehaus in #268
• Add CMake build files to .gitignore by @sbaldu in #269
• Fix numerous compilation warnings by @sbaldu in #270
• HEOM added ADM print and initialization by @suarez-va in #271
• Fixed KC-RPMD compilation issues. new HEOM features documented. HEOM gen_heirarchy() now very efficient, matsubara frequencies switched to complex typing. by @suarez-va in #272

New Contributors

• @thomas-niehaus made their first contribution in #268
• @sbaldu made their first contribution in #269

Full Changelog: v5.11.0...v5.12.0