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version_history [2023/07/22 12:03] – oschuett | version_history [2023/07/28 09:30] – oschuett | ||
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* 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:// | ||
+ | * GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ([[https:// | ||
* RTP: TD Field Velocity gauge and projection TD-MOs ([[ https:// | * RTP: TD Field Velocity gauge and projection TD-MOs ([[ https:// | ||
* RTP: Linear density delta kick and restart ([[ https:// | * RTP: Linear density delta kick and restart ([[ https:// | ||
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* Implementation of the NVPT for APTs and AATs in velocity form ([[ https:// | * Implementation of the NVPT for APTs and AATs in velocity form ([[ https:// | ||
* Intrinsic Atomic Orbitals ([[ https:// | * Intrinsic Atomic Orbitals ([[ https:// | ||
- | * Machine Learning: Add Allegro | + | * Machine Learning: Add PyTorch interface, Nequip and Allegro |
* K-Points| Implementation of the DIIS/Diag. solver ([[ https:// | * K-Points| Implementation of the DIIS/Diag. solver ([[ https:// | ||
* TDDFPT: SOC absorption ([[ https:// | * TDDFPT: SOC absorption ([[ https:// |
version_history.txt · Last modified: 2024/08/07 21:14 by oschuett