A new CUDA improved and optimised version announcement of the quantum dissipative dynamics package

The third release of the Quantum Dissipative Dynamics (QDD) package follows the second release [P. M. Dinh, et al., Comp. Phys. Comm. 295 (2024) 108947] in which the focus was mainly made on the optimization of the electronic dynamics, in particular with a CUDA fortran coding to allow the use of a GPU. In this new release, we pursued the exportation of other parts of QDD on CUDA-capable GPUs, as the ionic motion, the coupling of the electrons with a laser field and/or with the ions (via pseudopotentials), and all electronic observables, including the involved photo-electron spectra, energy- and/or angle-resolved. Several specific CUDA optimisations have also been implemented, to improve the performance and the memory usage while keeping the accuracy of the results.量子耗散动力学（Quantum Dissipative Dynamics, QDD）软件包的第三版延续第二版[P. M. Dinh等, 《计算机物理通讯（Computer Physics Communications）》295 (2024) 108947]的研发脉络。第二版的核心工作主要聚焦于电子动力学的优化，尤其通过CUDA Fortran编程实现了图形处理器（Graphics Processing Unit, GPU）加速。在本次新版发布中，我们进一步将QDD的其余模块适配至支持CUDA的GPU平台，涵盖离子运动、电子与激光场及/或离子（通过赝势）的耦合，以及所有电子可观测量——包括所涉及的能量分辨和/或角度分辨光电子能谱。此外，本版本还实现了多项专属CUDA优化策略，在保证计算结果精度的前提下，提升了运行性能并优化了内存占用。