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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Feature: enable user-defined weights partition on PSI and DPSI terms in Spillage function #3949

Closed kirk0830 closed 7 months ago

kirk0830 commented 7 months ago

Background

Seems the ratio of weights in Spillage function of PSI and DPSI plays crucial role

Describe the solution you'd like

enable the parameter spillage_coefs in new version orbital generation code

Task list only for developers

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

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Notice Possible Changes of Core Modules (Reminder only for developers)

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Additional Context

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Task list for Issue attackers (only for developers)

kirk0830 commented 7 months ago

https://github.com/kirk0830/abacus_orbital_generation/pull/28