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version_history [2023/07/24 10:38] – [2023.2] gtocci | version_history [2023/07/28 09:41] – oschuett | ||
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===== 2023.2 ===== | ===== 2023.2 ===== | ||
- | == Released July 22, 2023 == | + | == Released July 28, 2023 == |
- | * GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ([[ https:// | + | * GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ([[ https:// |
- | * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https:// | + | * GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ([[https:// |
- | * RTP: Linear density delta kick and restart ([[ https:// | + | * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https:// |
- | * RTP: Enabled ADMM with GAPW ([[ https:// | + | * RTP: Linear density delta kick and restart ([[ https:// |
- | * Implementation of the NVPT for APTs and AATs in velocity form ([[ https:// | + | * RTP: Enabled ADMM with GAPW ([[ https:// |
- | * Intrinsic Atomic Orbitals ([[ https:// | + | * Implementation of the NVPT for APTs and AATs in velocity form ([[ https:// |
- | * Machine Learning: Add PyTorch interface, Nequip and Allegro models ([[https:// | + | * Intrinsic Atomic Orbitals ([[ https:// |
- | * K-Points| | + | * Machine Learning: Add PyTorch interface, Nequip and Allegro models ([[https:// |
- | * TDDFPT: SOC absorption ([[ https:// | + | * k-points: |
- | * GAPW triplet excitation energies and forces ([[ https:// | + | * TDDFPT: SOC absorption ([[ https:// |
- | * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https:// | + | * GAPW triplet excitation energies and forces ([[ https:// |
- | * Add cell symmetry '' | + | * EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ([[ https:// |
- | * Grid: Rename backends, change default to '' | + | * Add cell symmetry '' |
- | * Grid: Enable GPU acceleration for large basis sets ([[ https:// | + | * Grid: Rename backends, change default to '' |
- | * FM: Add experimental support for [[ https:// | + | * Grid: Enable GPU acceleration for large basis sets ([[ https:// |
- | * Regtesting: Add '' | + | * FM: Add experimental support for [[ https:// |
- | * Add support for MPI Fortran 2008 bindings ([[ https:// | + | * Regtesting: Add '' |
+ | * Add support for MPI Fortran 2008 bindings ([[ https:// | ||
* Add support for [[ https:// | * Add support for [[ https:// | ||
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version_history.txt · Last modified: 2024/08/07 21:14 by oschuett