Feature: Use hartree-like sum to unify the definition of drho #3258
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Linked Issue
Fix #3225 after PR #3226
What's changed?
Before: use simple sum in
mix_rho_recip_new
Now: reuse hartree-like sum to cooperate with
get_drho()
Any changes of core modules? (ignore if not applicable)
calculated results may be changed.
Please Notes:
I find some old ref-data in current CI refers to wrong magnetic configuration. For example:
in
104_PW_AF_magnetic
, inresult.ref
, we haveetotref -5866.174728188967
This energy refers to non-magnetic configuration instead of FM.
Same wrong results appear in
104_PW_FM_magnetic
, and127_PW_15_PK_AF
.To correct these errors, I will change
INPUT
and make corresponding replacement ofresult.ref
.