OpenMP GNU and Intel Fortran programs for solving the time-dependent Gross-Pitaevskii equation

We present Open Multi-Processing (OpenMP) version of Fortran 90 programs for solving the Gross–Pitaevskii (GP) equation for a Bose–Einstein condensate in one, two, and three spatial dimensions, optimized for use with GNU and Intel compilers. We use the split-step Crank–Nicolson algorithm for imaginary- and real-time propagation, which enables efficient calculation of stationary and non-stationary solutions, respectively. The present OpenMP programs are designed for computers with multi-core processors and optimized for compiling with both commercially-licensed Intel Fortran and popular free open-source GNU Fortran compiler. The programs are easy to use and are elaborated with helpful comments for the users. All input parameters are listed at the beginning of each program. Different output files provide physical quantities such as energy, chemical potential, root-mean-square sizes, densities, etc. We also present speedup test results for new versions of the programs.

本研究提供了适用于求解一维、二维及三维空间中玻色-爱因斯坦凝聚体（Bose–Einstein condensate）格罗斯-皮塔耶夫斯基（Gross–Pitaevskii，GP）方程的Fortran 90语言开放多处理（Open Multi-Processing，OpenMP）版本程序，该程序针对GNU编译器与英特尔编译器进行了优化适配。我们采用分步克兰克-尼科尔森（split-step Crank–Nicolson）算法分别进行虚时与实时间传播，可分别高效求解定态解与非定态解。本OpenMP程序面向多核处理器计算机开发，同时针对商业授权的英特尔Fortran编译器与流行的免费开源GNU Fortran编译器完成编译优化。该程序操作简便，且为用户配备了详尽实用的注释；所有输入参数均列于每个程序的起始位置。不同的输出文件可输出各类物理量，包括能量、化学势、均方根尺寸、密度等。本研究同时提供了该程序新版本的加速测试结果。