• 高性能计算 •

### 并行广义本征值求解器GenELPA

1. 1. 中国科学技术大学 超级计算中心，合肥 230026
2. 中国科学技术大学 计算机科学与技术学院，合肥 230026
• 出版日期:2018-01-01 发布日期:2018-01-09

### GenELPA: A Parallel General Eigenvalue Solver

SHEN Yu1+, SUN Guangzhong2

1. 1. Supercomputing Center, University of Science and Technology of China, Hefei 230026, China
2. School of Computer Science and Technology, University of Science and Technology of China, Hefei 230026, China
• Online:2018-01-01 Published:2018-01-09

Abstract: How to compute the generalized eigenvalues of positive definite matrices with ideal computing efficientcy for large scale parallel is one of the key problems in calculating electronic structure and many high performance computing subjects. It also has significant meaning in the development of future E-scale computing. Max Planck Society proposed an eigenvalue solver for petaflop-applications (ELPA) recently. Based on ELPA, this paper develops an open source general eigenvalue solver GenELPA, which can transform the generalized eigenvalue problems to standard eigenvalue problems automatically, and then use ELPA to do the calculation. It has decent performance on both computing speed and parallel efficiency, and also easy to use because of its ScaLAPACK-like interface. This paper applies it on the first principle software ABACUS (atomic-orbital based ab-initio computation at USTC), which is an open-source computer code package aiming for large-scale electronic structure simulations from first principles, and obtains ideal speedup.