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DIIS stability

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This commit is contained in:
Anthony Scemama 2020-05-25 23:34:51 +02:00
parent a460863632
commit 465737c85a
1 changed files with 1 additions and 1 deletions
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2
src/scf_utils/roothaan_hall_scf.irp.f
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@ -277,7 +277,7 @@ END_DOC
return return
endif endif
if (rcond == 0.d-10) then if (rcond < 1.d-14) then
dim_DIIS = 0 dim_DIIS = 0
return return
endif endif