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CP2K v2023.2
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@oschuett oschuett released this 28 Jul 09:36
· 509 commits to master since this release
v2023.2
056df93

  • GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling (#2639, #2831)

  • GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added (#2848)

  • RTP: TD Field Velocity gauge and projection TD-MOs (#2623, #2744)

  • RTP: Linear density delta kick and restart (#2543)

  • RTP: Enabled ADMM with GAPW (#2729)

  • Implementation of the NVPT for APTs and AATs in velocity form (#2568, #2561)

  • Intrinsic Atomic Orbitals (#2707)

  • Machine Learning: Add PyTorch interface, Nequip and Allegro models (#2420, #2528, #2722)

  • k-points: Implementation of the DIIS/Diag. solver (#2721)

  • TDDFPT: SOC absorption (#2859)

  • GAPW triplet excitation energies and forces (#2837, #2861)

  • EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation (#2780)

  • Add cell symmetry HEXAGONAL_GAMMA_120 (#2758)

  • Grid: Rename backends, change default to CPU (#2772, #2775, #2778)

  • Grid: Enable GPU acceleration for large basis sets (#2787, #2793)

  • FM: Add experimental support for NVIDIA cuSOLVERMp (#2860)

  • Regtesting: Add --smoketest option (#2501)

  • Add support for MPI Fortran 2008 bindings (#2486)

  • Add support for Apptainer/Singularity containers (README)

Assets 5