IrRep：从头算能带结构的对称本征值和不可约表示
IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
摘要：
我们提出了IrRep -一个Python代码，计算晶体固体中电子布洛赫态的对称本征值和它们变换的不可约表示。作为输入，它接收使用最先进的密度泛函理论代码（如VASP、Quantum Espresso或Abinit）计算的能带结构，以及任何其他与Wannier 90有接口的代码。我们的代码是适用于在任何230空间群和双组保留时间反演对称性或不包括自旋轨道耦合，原始或传统的单位细胞的材料。这使得IrRep成为一个强大的工具，可以系统地分析能带的连通性和拓扑分类，以及检测具有非平凡拓扑的绝缘体，遵循拓扑量子化学形式主义：IrRep可以使用毕尔巴鄂晶体服务器的CheckTopologicalMat例程生成计算（物理）基本能带表示和基于拓扑的指标所需的输入文件。由于其灵活的结构，它也特别适合与其他基于平面波的代码的接口。
英文摘要：
We present IrRep - a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with state-of-the-art Density Functional Theory codes such as VASP, Quantum Espresso, or Abinit, as well as any other code that has an interface to Wannier90. Our code is applicable to materials in any of the 230 space groups and double groups preserving time-reversal symmetry with or without spin-orbit coupling included, for primitive or conventional unit cells. This makes IrRep a powerful tool to systematically analyze the connectivity and topological classification of bands, as well as to detect insulators with non-trivial topology, following the Topological Quantum Chemistry formalism: IrRep can generate the input files needed to calculate the (physical) elementary band representations and the symmetry-based indicators using the CheckTopologicalMat routine of the Bilbao Crystallographic Server. It is also particularly suitable for interfaces with other plane-waves based codes, due to its flexible structure.
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