DBSR_HF: A B-spline Dirac-Hartree-Fock program
DBSR_HF: A B-spline Dirac-Hartree-Fock program
复制标题
DOI：
10.1016/j.cpc.2015.12.023
复制
发表时间：
2016-05
期刊：
影响因子：
--
通讯作者：
O. Zatsarinny;C. Fischer
中科院分区：
文献类型：
--
作者：
O. Zatsarinny;C. Fischer
本文描述了一般Dirac-Hartree-Fock程序的B样条形式。通常的微分方程被一组形式为（H a − ε a B）P a = 0的广义本征值问题所代替，其中H a和B分别是哈密顿矩阵和重叠矩阵，P a是B样条基中的两分量相对论轨道。默认的通用网格允许灵活调整不同的核模型。当两个正交轨道都变化时，能量也必须相对于正交变换是平稳的。在这样一个稳定点的非对角拉格朗日乘子可以通过投影算子消除。自洽场方法具有良好的收敛性。可以同时考虑几个原子状态，包括一些组态相互作用计算。该程序提供了几个选项的治疗Breit相互作用和QED校正。直到Z = 104的原子的信息由程序存储。沿着通过命令行参数的简单界面，这些信息允许用户以最少的初始准备运行程序。程序摘要程序标题：DBSR_HF目录标识符：AEZK_v1_0程序摘要URL：http：//cpc。CS. qub. AC. uk/summaries/AEZK_v1_0。html程序可从：CPC程序图书馆，皇后大学，贝尔法斯特，N。爱尔兰许可证条款：标准CPC许可证，http：//cpc。CS. qub. AC.英国/许可证/许可证。html分布式程序的行数，包括测试数据等：22643分布式程序中的字节数，包括测试数据等：354629分发格式：tar。编程语言：Fortran 95.电脑：对电脑没有特殊要求。操作系统：任何带有Fortran 95编译器的系统。分类：2.1.外部例程：LAPACK（http：//www. netlib。org/lapack/）问题的性质：确定了束缚态原子的相对论性Dirac-Hartree-Fock波函数。这些波函数可以用来预测各种原子性质。求解方法：将单电子旋量大小分量的径向函数在B样条基上展开。应用于能量泛函的变分原理，包括正交约束的拉格朗日乘子，定义了每个轨道的Dirac-Hartree-Fock矩阵。对固定解进行正交变换，并通过投影算子消除拉格朗日乘子。限制条件：对于角动量小于或等于9/2的壳层的任何原子组态的平均或比项能量的计算没有限制。不寻常的特点：该程序允许同时考虑几个原子状态。通过命令行参数提供的简单界面允许用户以最少的初始准备运行程序。运行时间：从几秒到几分钟，取决于所考虑的原子。
A B-spline version of a general Dirac–Hartree–Fock program is described. The usual differential equations are replaced by a set of generalized eigenvalue problems of the form (H a− ε a B) P a= 0, where H a and B are the Hamiltonian and overlap matrices, respectively, and P a is the two-component relativistic orbit in the B-spline basis. A default universal grid allows for flexible adjustment to different nuclear models. When two orthogonal orbitals are both varied, the energy must also be stationary with respect to orthonormal transformations. At such a stationary point the off-diagonal Lagrange multipliers may be eliminated through projection operators. The self-consistent field procedure exhibits excellent convergence. Several atomic states can be considered simultaneously, including some configuration-interaction calculations. The program provides several options for the treatment of Breit interaction and QED corrections. The information about atoms up to Z= 104 is stored by the program. Along with a simple interface through command-line arguments, this information allows the user to run the program with minimal initial preparations. Program summary Program title: DBSR_HF Catalogue identifier: AEZK_v1_0 Program summary URL: http://cpc. cs. qub. ac. uk/summaries/AEZK_v1_0. html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc. cs. qub. ac. uk/licence/licence. html No. of lines in distributed program, including test data, etc.: 22643 No. of bytes in distributed program, including test data, etc.: 354629 Distribution format: tar. gz Programming language: Fortran 95. Computer: No specific requirements to the computer. Operating system: Any system with a Fortran 95 compiler. Classification: 2.1. External routines: LAPACK (http://www. netlib. org/lapack/) Nature of problem: Relativistic Dirac–Hartree–Fock wavefunctions are determined for atoms in a bound state. These wavefunctions may be used to predict a variety of atomic properties. Solution method: The radial functions for large and small components of the one-electron spinor are expanded in B-spline bases. The variational principle applied to an energy functional that includes Lagrange multipliers for orthonormal constraints defines the Dirac–Hartree–Fock matrix for each orbital. Orthonormal transformations for a stationary solution were applied and Lagrange multipliers eliminated through projection operators. Restrictions: There is no restriction on calculations for the average or specific term energy of any atomic configuration with shells whose angular momenta are less than or equal to 9/2. Unusual features: The program allows the consideration of a few atomic states simultaneously. A simple interface through the command-line arguments allows the user to run the program with minimal initial preparations. Running time: From a few seconds to a few minutes depending on the atom under consideration.