From 1c8b2437405cce94a7a142ae56ff6cb2b47c0da6 Mon Sep 17 00:00:00 2001 From: edoapra Date: Wed, 28 Jun 2023 17:00:45 -0700 Subject: [PATCH] ELPA: disabled buggy ga_evp_real when requesting a subset of evals --- src/nwdft/scf_dft/dft_diagn.F | 1 + 1 file changed, 1 insertion(+) diff --git a/src/nwdft/scf_dft/dft_diagn.F b/src/nwdft/scf_dft/dft_diagn.F index d128e278e9..24dbea820b 100644 --- a/src/nwdft/scf_dft/dft_diagn.F +++ b/src/nwdft/scf_dft/dft_diagn.F @@ -268,6 +268,7 @@ c patching non computed eigenvectors with identity nmoout=0 call ga_evp_real(g_s, g_svecs, evals,nb,nmoout) elseif(yev.eq.'l') then + call errquit('yev=l disabled ',0,0) nmoout=nocc call ga_evp_real(g_s, g_svecs, evals,nb,nmoout) call dft_idtyvecs(g_svecs,nmoout+1)