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k-ep

  • Openness:3 ★★★
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Fortran codes for computing the specified k-th eigenvalue and eigenvector for generalized symmetric definite eigenvalue problems. Sylvester’s law of inertia is employed as the fundamental principle in computations, and the sparse direct linear solver (MUMPS) is used in the main routine. By inputting Hamiltonian and its overlap matrices, user can compute electron’s energy and its wave function in the specified k-th energy level.

Information
Last Update:2021/03/06

Official site

https://github.com/lee-djl/k-ep

License

MIT License
Availability
Core Developers Dongjin Lee
Related keywords
Document D. Lee, T. Hoshi, T. Sogabe, Y. Miyatake, S.-L. Zhang, "Solution of the k-th eigenvalue problem in large-scale electronic structure calculations", J. Comput. Phys., 371 (2018), 618-632.
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