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Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soon
Description
Background
Now, ABACUS mix charge density each iteration. For some calculations which require density matrix, the mixture of density matrix is also needed.
Now I use plan-2 and implement it in PR #3549
Describe the solution you'd like
- construct initial density matrix, and mix it as same as charge density.
Issue Feature: require initial density matrix for further density matrix mixing #3536 - enable ABACUS to restart mixing during SCF after certain steps.
Issue Feature: enable ABACUS can restart mixing during SCF #3538
PR Feature: enable restart charge density mixing during SCF #3542
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Feature DiscussedThe features will be discussed first but will not be implemented soonThe features will be discussed first but will not be implemented soon