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Merge pull request #1157 from edoapra/ses-pull

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use faster eigensolver for geometry optimization
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NWChem: Open Source High-Performance Computational Chemistry 2025-09-18 16:52:45 -07:00 • committed by GitHub
commit 4137074569
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2 changed files with 601 additions and 295 deletions
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885
QA/tests/etf_hcons/etf_hcons.out
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11
src/driver/opt_drv.F
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@ -1135,8 +1135,15 @@ c
if (.not.rtdb_get(rtdb,'driver:diagonal_hessian',
$ mt_log,1,diagonal_hessian))
$ diagonal_hessian = .false.
if (.not. rtdb_get(rtdb,'driver:ofast_diag',mt_log,1,ofast_diag))
$ ofast_diag = .false.
if (modsad.eq.0) then
if (.not. rtdb_get(rtdb,'driver:ofast_diag',
M mt_log,1,ofast_diag))
$ ofast_diag = .true.
else
if (.not. rtdb_get(rtdb,'driver:ofast_diag',
M mt_log,1,ofast_diag))
$ ofast_diag = .false.
endif
c
c Force sensible options