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disable numerically unstable ga_pdsyevx

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https://github.com/nwchemgit/nwchem/issues/1132
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edoapra 2025-06-25 13:55:00 -07:00
parent 5687662257
commit 63109f2fa7
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GPG key ID: 9E6A0B70826967BA
2 changed files with 5 additions and 9 deletions
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5
src/nwdft/scf_dft/dft_diagn.F
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@ -242,6 +242,7 @@ c
implicit none
#include "dft_scaleig.fh"
#include "global.fh"
#include "errquit.fh"
integer g_s,g_svecs
double precision evals(*)
integer nocc,i
@ -251,7 +252,9 @@ c
if(yev.eq.'v') then
call ga_pdsyev(g_s, g_svecs, evals,nb)
elseif(yev.eq.'x') then
call ga_pdsyevx(g_s, g_svecs, evals,nb)
call errquit(' dft:scaladiag=x no longer supported', 0,
c CAPMIS_ERR)
c call ga_pdsyevx(g_s, g_svecs, evals,nb)
elseif(yev.eq.'d') then
call ga_pdsyevd(g_s, g_svecs, evals,nb)
#ifdef USE_PDSYEVR

9
src/nwdft/scf_dft/dft_main0d.F
View file

@ -124,14 +124,7 @@ c
#ifdef SCALAPACK
call slexit
call slexit2
if (.not. rtdb_cget(rtdb, 'dft:scaladiag',1,yev))
#ifdef USE_PDSYEVR__
& yev='r'
#else
& yev='d'
#endif
if (.not. rtdb_get(rtdb, 'dft:scalanb',mt_int,1,nb))
& nb=0
call dft_utilscal(rtdb)
#endif
c
c == Trash junk that may have remained in restart calcs ==