Kohn-Sham matrix in Hybrid.
Albert de J.
thealbe... at gmail.com
Thu Jan 19 11:18:43 UTC 2017
I made the test without ADMM, and indeed the problem originate from the use
of ADMM. However not using ADMM is very time expensive... Is there a way to
extract the ADMM corrected KS matrix ? Or better, directly get its
eigenvalues or the PDOS/MO contributions on each basis orbital (instead on
each atomic orbital) while using OT ?
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