How to customize the atomic orbitals

[Lonya0]

Details

I looked through the document of ABACUS and have NOT found a single way to set own atomic orbitals, in 7.2 (of document) it says 'Users may also choose to generate their own atomic obitals.'(a little typeo too) but cannot find how to set own atomic orbitals.

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

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

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[kirk0830]

Noted. Later I will provide a hands-on.

[kirk0830]

There are, presently three versions of orbital generation code, the v1.0 tutorial can be found here: https://mcresearch.github.io/abacus-user-guide/abacus-nac2.html v2.0 can be found here: https://mcresearch.github.io/abacus-user-guide/abacus-nac3.html Another, developement v2.1 can be found in my personal repo which is maintained by @jinzx10 and I: https://github.com/kirk0830/abacus_orbital_generation , you can follow the readme.md.