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deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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Output eigenvalues, eigenvectors and density matrix of Kohn-Sham equation #2006

Closed willyywt closed 1 year ago

willyywt commented 1 year ago

Details

I am currently developing ELSI which is a collection of various Kohn-Sham equation solvers. In abacus the input out_mat_hs can be used to output the Hamiltonian and Overlap Matrices. But I would like to compare the eigenvalues, eigenvectors and density matrix results from abacus and ELSI. Is there any way to output such result from abacus?

sunliang98 commented 1 year ago

The eigenvalues, eigenvectors, and density matrix can be output by turning on out_wfc_lcao, out_band, and out_dm, respectively. Detailed descriptions can be found at here.

willyywt commented 1 year ago

I see, thank you