Discussion: What's the Suitable Framework for HSolver Module in LCAO Iterative Solver

[Cstandardlib]

Details

It is intended that iterative solvers will be used to solve smaller generalized eigenvalue problems in LCAO basis.
What's the suitable framwork?

1. Should the solver still take custom Psi and Hamilt class or should it take raw pointer data (pointer T*) and meta data (dimensions, how many eigenpairs to solve, etc.)?

2. How to decide whether to use iterative solver or library for solving eigenproblems?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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