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The Axial Hartree–Fock + BCS Code SkyAx
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-01-01 , DOI: 10.1016/j.cpc.2020.107603
P.-G. Reinhard , B. Schuetrumpf , J.A. Maruhn

Abstract The nuclear mean-field model based on Skyrme forces can predict a variety of properties of nuclear ground states. We present the Code SkyAx solving the Hartree–Fock equations in two spatial dimensions assuming axial symmetry. Pairing can be included in the BCS approximation. The code is implemented with a view on computational speed. Program summary Program title: SkyAx CPC Library link to program files: http://dx.doi.org/10.17632/fd453hc4jb.1 Licensing provisions: GPLv3 Programming language: Fortran 90 and parallel version with OpenMP. External routines/libraries: BLAS, LAPACK. Nature of problem: The Hartree–Fock equations can be used to determine static properties of nuclei all over the nuclear chart, e.g., nuclear masses, charge radii and deformations. This code implements the widely used Skyrme forces as interaction model and offers in addition to include the pairing interaction through the BCS theory. Due to its two-dimensional nature, the code allows only for axial deformations, which is suitable for most nuclei in the chart of nuclides. Solution method: The nucleonic wave functions are represented on a two-dimensional mesh assuming axial symmetry. The Coulomb potential is calculated for an isolated charge distribution by splitting the problem into a short-range and a long-range part. All spatial derivatives are evaluated using the finite Fourier transform method. The code solves the static Hartree–Fock equations with a damped gradient iteration method. It also allows for constraint iterations, where the monopole, quadrupole, octupole and hexadecapole moments can be fixed. Additional comments including restrictions and unusual features: The current implementation is restricted to even–even nuclei. Furthermore the Hartree–Fock + BCS model is valid only for well-bound nuclei. For nuclei near the neutron and proton drip lines, a full Hartree–Fock–Bogolyubov treatment would be more suitable. The code allows for multipole constraints up to l=4. Furthermore the code can be used to calculate fission paths or landscapes of deformations (potential energy surfaces) in one single run.

中文翻译:

轴向 Hartree–Fock + BCS 代码 SkyAx

摘要 基于Skyrme力的核平均场模型可以预测核基态的多种性质。我们提出了代码 SkyAx,假设轴对称,在两个空间维度上求解 Hartree-Fock 方程。配对可以包括在 BCS 近似中。代码是从计算速度的角度来实现的。程序摘要 程序名称:SkyAx CPC 库程序文件链接:http://dx.doi.org/10.17632/fd453hc4jb.1 许可条款:GPLv3 编程语言:Fortran 90 和 OpenMP 并行版本。外部例程/库:BLAS、LAPACK。问题的性质:Hartree-Fock 方程可用于确定整个核图中原子核的静态特性,例如核质量、电荷半径和变形。该代码实现了广泛使用的 Skyrme 力作为交互模型,并通过 BCS 理论提供了配对交互。由于其二维性质,该代码仅允许轴向变形,这适用于核素图中的大多数核。求解方法:假设轴对称,在二维网格上表示核子波函数。通过将问题分成短程和长程部分来计算孤立电荷分布的库仑势。使用有限傅立叶变换方法评估所有空间导数。该代码使用阻尼梯度迭代方法求解静态 Hartree-Fock 方程。它还允许约束迭代,其中可以固定单极、四极、八极和十六极矩。包括限制和不寻常功能在内的其他评论:当前的实现仅限于偶数核。此外,Hartree-Fock + BCS 模型仅对结合良好的原子核有效。对于中子和质子滴线附近的原子核,完整的 Hartree-Fock-Bogolyubov 处理会更合适。该代码允许最多 l=4 的多极约束。此外,该代码可用于在一次运行中计算裂变路径或变形景观(势能面)。该代码允许最多 l=4 的多极约束。此外,该代码可用于在一次运行中计算裂变路径或变形景观(势能面)。该代码允许最多 l=4 的多极约束。此外,该代码可用于在一次运行中计算裂变路径或变形景观(势能面)。
更新日期:2021-01-01
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