The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge‐including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided.

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Chronus Quantum软件包

Chronus Quantum（ChronusQ）软件包是一个开源软件（在GNU General Public License v2下），其基础是解决从头开始的电子结构理论中出现的具有挑战性的问题。特别强调对时间依赖性和电子波函数自旋的一致治疗，以及在所述治疗中包括相对论效应。另外，ChronusQ通过使用包括轨距在内的原子轨道，为将均匀的有限磁场作为外部扰动提供了支持。ChronusQ是用现代C ++编写的并行电子结构代码，它同时利用了消息传递实现和共享内存（OpenMP）并行性。除了检查代码库本身的当前状态之外，