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ab_initio_multiple_spawning_dynamics [2020/06/13 10:42] – Fix tables [Control.dat] qianliab_initio_multiple_spawning_dynamics [2022/08/16 14:15] (current) – external edit 127.0.0.1
Line 242: Line 242:
 If ''Constraint=.true.'' then Constraints.dat must be supplied. This is a fortran NAMELIST file that defines the geometric constraints in the system. These constraints are enforced with the RATTLE algorithm. The parameters contained in this file are: If ''Constraint=.true.'' then Constraints.dat must be supplied. This is a fortran NAMELIST file that defines the geometric constraints in the system. These constraints are enforced with the RATTLE algorithm. The parameters contained in this file are:
  
-Constraint parameters+^Constraint parameters  ^^^
 ^Parameter                          ^Options (Default)        ^Description                           ^ ^Parameter                          ^Options (Default)        ^Description                           ^
-|''NumBonds''                   |''%%Integer (0)%%''      |Number of bond lengths to constrain   | +|''NumBonds''                   |''%%Integer (0)%%''      |Number of bond lengths to constrainDefine IBondPtcles below.             | 
-|                                                           |Define IBondPtcles below.             | +|''%%IBondPtcles(2,NumBonds)%%''    |''%%Integer (0)%%''      |List of atom indices that are bonded. See NumBonds above.           | 
-|''%%IBondPtcles(2,NumBonds)%%''    |''%%Integer (0)%%''      |List of atom indices that are         | +|''NumAngles''                  |''%%Integer (0)%%''      |Number of bond angles to constrain. Define IAnglePtcles below.            | 
-|                                                           |bonded. See NumBonds above.           | +|''%%IAnglePtcles(3,NumAngles)%%''  |''%%Integer (0)%%''      |List of atom indices that define bond angles.                   | 
-|''NumAngles''                  |''%%Integer (0)%%''      |Number of bond angles to constrain.   | +|''NComAtoms''                  |''%%Integer (0)%%''      |Number of atoms that define the center-of-mass constraint. Define ICOMPtcles below.                     | 
-|                                                           |Define IAnglePtcles below.            | +|''%%ICOMPtcles(NComAtoms)%%''      |''%%Integer (0)%%''      |List of atom indices that define the center of mass.                       |
-|''%%IAnglePtcles(3,NumAngles)%%''  |''%%Integer (0)%%''      |List of atom indices that             | +
-|                                                           |define bond angles.                   | +
-|''NComAtoms''                  |''%%Integer (0)%%''      |Number of atoms that define the       | +
-|                                                           |center-of-mass constraint. Define     | +
-|                                                           |ICOMPtcles below.                     | +
-|''%%ICOMPtcles(NComAtoms)%%''      |''%%Integer (0)%%''      |List of atom indices that define the  | +
-|                                                           |center of mass.                       |+
 |''Toler''                      |''%%Real (1E-4)%%''      |Rattle tolerance                      | |''Toler''                      |''%%Real (1E-4)%%''      |Rattle tolerance                      |
 |''MaxIts''                     |''%%Integer (10000)%%''  |Maximum number of Rattle iterations   | |''MaxIts''                     |''%%Integer (10000)%%''  |Maximum number of Rattle iterations   |
Line 466: 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 507: 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 519: 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 542: 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 553: 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 565: 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 578: 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;