Refactor: Replace nlm_save
in DeePKS by HContainer object phialpha
.
#5766
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Linked Issue
Fix #5744 , set_size() is defined in BaseMatrix now and will be called when set_size() is called in AtomPair.
Unit Tests and/or Case Tests for my changes
result.ref
file has been updated here.What's changed?
phialpha
in LCAO_Deepks to replacenlm_save
andnlm_save_k
, overlap between projected orbitals and basis are now saved in same form for both gamma-only case and multi-k case.psi
in DeePKS intophi
since they are actually NAO basis.Notice
deepks_psialpha.npy
is also changed intodeepks_phialpha.npy
, this may cause error for reading files when using deepks-kit (deepks-kit should be changed later as well, or users may need to change the file name into old version by hand).