Abstract We have refactored the Breit–Pauli R-Matrix integral package within the RMatrxI package to employ a B-Spline basis to allow for level-resolved time-dependent R-Matrix calculations involving a laser pulse. The B-Spline approach independently verifies the accuracy of the current integral package pstg1r.f, but requires greater flexibility at the R-Matrix boundary when describing the continuum wavefunctions. This adaptation can be integrated with either the subsequent serial or parallel Breit–Pauli suite of codes. Program summary Program Title: BSplineStg1 Program Files doi: http://dx.doi.org/10.17632/prk6fsn56y.1 Licensing provisions: GPLv2 Programming language: Fortran 2003 Nature of problem: Previously, the time-dependent R-Matrix with Time-dependent (RMT) codes could only be used with atomic data from atomic physics codes which did not include spin–orbit effects. When we desire to include spin–orbit effects in a level resolved Time-dependent R-Matrix calculation, we must use a different atomic structure and integral package, such as the RMatrixI package. However, while the RMatrixI package is able to include spin–orbit effects, it was not previously compatible for use with RMT. Solution method: To enable compatibility between RMatrixI and RMT, we write an alternative to the Stg1 code within the RMatrixI package (titled BSplineStg1) that uses B-Spline techniques to create and describe continuum orbitals. The necessary one- and two-electron integrals for the remainder of the RMatrixI package are calculated using Gauss–Legendre integration. The remainder of the Breit–Pauli R-Matrix codes require no further modification.

中文翻译：

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Breit-Pauli R-Matrix 方法用于超快过程的时间相关研究

摘要 我们重构了 RMatrxI 包中的 Breit-Pauli R-Matrix 积分包，以采用 B-Spline 基础，以允许涉及激光脉冲的水平分辨时间相关 R-Matrix 计算。B 样条方法独立验证当前积分包 pstg1r.f 的准确性，但在描述连续波函数时需要在 R 矩阵边界处具有更大的灵活性。这种改编可以与后续的串行或并行 Breit–Pauli 代码套件集成。程序摘要 程序名称：BSplineStg1 程序文件 doi：http://dx.doi.org/10.17632/prk6fsn56y.1 许可条款：GPLv2 编程语言：Fortran 2003 问题性质：以前，具有时间相关 (RMT) 代码的时间相关 R 矩阵只能用于不包括自旋轨道效应的原子物理代码的原子数据。当我们希望在水平解析的时间相关 R 矩阵计算中包含自旋轨道效应时，我们必须使用不同的原子结构和积分包，例如 RMatrixI 包。然而，虽然 RMatrixI 包能够包含自旋轨道效应，但它以前与 RMT 不兼容。解决方法：为了实现 RMatrixI 和 RMT 之间的兼容性，我们在 RMatrixI 包（名为 BSplineStg1）中编写了 Stg1 代码的替代方案，它使用 B-Spline 技术来创建和描述连续轨道。使用 Gauss-Legendre 积分计算 RMatrixI 包其余部分所需的一电子和二电子积分。