LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity

DIIS stability

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/scf_utils/roothaan_hall_scf.irp.f
View File

@ -277,7 +277,7 @@ END_DOC
return
endif
if (rcond == 0.d-10) then
if (rcond < 1.d-14) then
dim_DIIS = 0
return
endif