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ab_initio_multiple_spawning_dynamics [2020/06/13 10:44] – Fix table [Constraints.dat] qianliab_initio_multiple_spawning_dynamics [2022/08/16 14:15] (current) – external edit 127.0.0.1
Line 459: Line 459:
   orbital,orbrec   orbital,orbrec
   ciguess,cirec   ciguess,cirec
-  save,ci=cirec+  save,det=cirec
   if (status.lt.0) then   if (status.lt.0) then
     text, MCSCF failed in MPINIT.     text, MCSCF failed in MPINIT.
     text, Attempting uncoupled iterations.     text, Attempting uncoupled iterations.
-    {multi+    {multi,so
     pspace,10.0     pspace,10.0
     wf;state,nstate     wf;state,nstate
     orbital,orbrec     orbital,orbrec
     ciguess,cirec     ciguess,cirec
-    save,ci=cirec +    save,det=cirec
-    {iterations +
-      do,uncouple,1,to,15}+
     maxiter,50}     maxiter,50}
   endif   endif
Line 500: Line 498:
 ciguess,cirec ciguess,cirec
 dm,orbrec dm,orbrec
-save,ci=cirec+save,det=cirec
 diab,diabrec,save=orbrec diab,diabrec,save=orbrec
 } }
Line 512: Line 510:
   ciguess,cirec   ciguess,cirec
   dm,orbrec   dm,orbrec
-  save,ci=cirec+  save,det=cirec
   {iterations   {iterations
     do,uncouple,1,to,10}     do,uncouple,1,to,10}
Line 535: Line 533:
   orbital,orbrec   orbital,orbrec
   ciguess,cirec   ciguess,cirec
-  save,ci=cirec+  save,det=cirec
   diab,diabrec,save=orbrec   diab,diabrec,save=orbrec
   cpmcscf,grad,stateind,save=gradrec0;   cpmcscf,grad,stateind,save=gradrec0;
Line 546: Line 544:
   orbital,orbrec   orbital,orbrec
   ciguess,cirec   ciguess,cirec
-  save,ci=cirec+  save,det=cirec
   diab,diabrec,save=orbrec   diab,diabrec,save=orbrec
   cpmcscf,grad,stateind,save=gradrec0;   cpmcscf,grad,stateind,save=gradrec0;
Line 558: Line 556:
   orbital,orbrec   orbital,orbrec
   ciguess,cirec   ciguess,cirec
-  save,ci=cirec+  save,det=cirec
   diab,diabrec,save=orbrec   diab,diabrec,save=orbrec
   cpmcscf,grad,stateind,save=gradrec0;   cpmcscf,grad,stateind,save=gradrec0;
Line 571: Line 569:
   orbital,orbrec   orbital,orbrec
   ciguess,cirec   ciguess,cirec
-  save,ci=cirec+  save,det=cirec
   diab,diabrec,save=orbrec   diab,diabrec,save=orbrec
   cpmcscf,grad,stateind,save=gradrec0;   cpmcscf,grad,stateind,save=gradrec0;