diff --git a/src/tce/tce_energy.F b/src/tce/tce_energy.F index 20e5d31ab4..533c8648fe 100644 --- a/src/tce/tce_energy.F +++ b/src/tce/tce_energy.F @@ -737,12 +737,13 @@ cold rec_mem=1 !QuantumComputing qrotation if (.not.rtdb_get(rtdb,'tce:qrotation', 4 mt_log,1,qrotation)) qrotation=.false. - if(qrotation) then nacto=0 + nrotv=0 + nrot=0 + if(qrotation) then if (.not.rtdb_get(rtdb,'tce:nacto',mt_int,1,nacto)) 1 call errquit('tce_energy:nacto=0 while qrotation T',0, 2 RTDB_ERR) - nrotv=0 if (.not.rtdb_get(rtdb,'tce:nrotv',mt_int,1,nrotv)) 1 call errquit('tce_energy:nrotv=0 while qrotation T',0, 2 RTDB_ERR) @@ -835,11 +836,7 @@ c if(res_log) ccsd_var='ic' ! slice=.false. - if (.not.rtdb_get(rtdb,'tce:xmem',mt_int,1,xmem)) then - continue - else - slice=.true. - end if + if (rtdb_get(rtdb,'tce:xmem',mt_int,1,xmem))slice=.true. ! d4d5=.false. if (.not.rtdb_get(rtdb,'tce:d4d5',mt_log,1,d4d5)) then diff --git a/src/tce/tce_eom_xguess.F b/src/tce/tce_eom_xguess.F index 04d8bc2646..6aa27a6506 100644 --- a/src/tce/tce_eom_xguess.F +++ b/src/tce/tce_eom_xguess.F @@ -101,15 +101,15 @@ cx call dfill(maxtrials,1.0d99,dbl_mb(k_diff),1) 110 continue if (.not.ma_pop_stack(l_diff)) 1 call errquit('tce_eom_xguess: MA problem',1,MA_ERR) + if (nodezero) write(LuOut,*) ' maxdiff = ',maxdiff c maxeorb=0.0d0 defmeo=.false. - if (.not.rtdb_get(rtdb,'tce:maxeorb',mt_dbl,1,maxeorb)) then - defmeo=.false. - else + if (rtdb_get(rtdb,'tce:maxeorb',mt_dbl,1,maxeorb)) then defmeo=.true. maxdiff=maxeorb end if + if (nodezero.and.defmeo) write(LuOut,*) ' maxeorb = ',maxeorb c c c Make trial X1 @@ -308,8 +308,13 @@ c c 300 continue c - if (nxtrials.lt.nroots_reduced) - 1 call errquit('there is a bug in the program',0,UNKNOWN_ERR) + if (nxtrials.lt.nroots_reduced) then + if(nodezero) then + write(luout,'(a,i15,a,i15)') ' nxtrials ',nxtrials, + c ' < ',nroots_reduced + endif + call errquit('there is a bug in the program',0,UNKNOWN_ERR) + endif if (nodezero) then write(LuOut,9000) nxtrials if (nroots.gt.nroots_reduced) then