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PairDiag: An exact diagonalization program for solving general pairing Hamiltonians
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.cpc.2020.107349 Xiao-Yu Liu , Chong Qi
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-02-01 , DOI: 10.1016/j.cpc.2020.107349 Xiao-Yu Liu , Chong Qi
We present a program for solving exactly the general pairing Hamiltonian based on diagonalization. The program generates the seniority-zero shell-model-like basis vectors via the `01' inversion algorithm. The Hamiltonian matrix is constructed in that seniority-zero space. The program evaluates all non-zero elements of the Hamiltonian matrix "on the fly" using the scattering operator and the search algorithm that act on the generated basis. The matrix is diagonalized by using the iterative Lanczos algorithm. The program thus developed, PairDiag, can calculate efficiently the ground-state eigenvalue and eigenvector of any pairing Hamiltonian. The program can be easily implemented to replace the BCS approximation in standard self-consistent mean-field calculations. The code is parallelized using OpenMP. For larger systems with dimension around 10$^{8-9}$, the calculation can be done within a day on standard desktop computers.
中文翻译:
PairDiag:用于解决一般配对哈密顿量的精确对角化程序
我们提出了一个基于对角化精确求解一般配对哈密顿量的程序。该程序通过“01”反演算法生成资历为零的壳模型类基向量。哈密顿矩阵是在那个资历为零的空间中构建的。该程序使用散射算子和基于生成的搜索算法“即时”评估哈密顿矩阵的所有非零元素。使用迭代 Lanczos 算法对矩阵进行对角化。这样开发的程序 PairDiag 可以有效地计算任何配对哈密顿量的基态特征值和特征向量。该程序可以轻松实现以替换标准自洽平均场计算中的 BCS 近似。代码使用 OpenMP 并行化。
更新日期:2021-02-01
中文翻译:
PairDiag:用于解决一般配对哈密顿量的精确对角化程序
我们提出了一个基于对角化精确求解一般配对哈密顿量的程序。该程序通过“01”反演算法生成资历为零的壳模型类基向量。哈密顿矩阵是在那个资历为零的空间中构建的。该程序使用散射算子和基于生成的搜索算法“即时”评估哈密顿矩阵的所有非零元素。使用迭代 Lanczos 算法对矩阵进行对角化。这样开发的程序 PairDiag 可以有效地计算任何配对哈密顿量的基态特征值和特征向量。该程序可以轻松实现以替换标准自洽平均场计算中的 BCS 近似。代码使用 OpenMP 并行化。