*STEP CONTROL  

Purpose:

User control of the NEO restricted step optimization.

.DAMPING FACTOR  

Default = 1.0
READ (LUINP,*) BETA
Initial value of damping (BETA) 

.DECREMENT FACTOR  

Default = 0.67
READ (LUINP,*) STPRED
Decrement factor on trust radius 

.GOOD RATIO  

Default = 0.8
READ (LUINP,*) RATGOD
Threshold ratio for good second order agreement: the trust radius can be increased if ratio is better than RATGOD.

.INCREMENT FACTOR  

Default = 1.2
READ (LUINP,*) STPINC
Increment factor on trust radius 

.MAX DAMPING  

Default = 1.0D6
READ (LUINP,*) BETMAX
Maximum damping value 

.MAX STEP LENGTH  

Default = 0.7
READ (LUINP,*) STPMAX
Maximum acceptable step length, trust radius will never be larger than STPMAX even if the ratio is good as defined by GOOD RATIO.

.MIN DAMPING  

Default = 0.2
READ (LUINP,*) BETMIN
Minimum damping value

.MIN RATIO  

Default = 0.4 for ground state, 0.6 for excited states
READ (LUINP,*) RATMIN
Threshold ratio for bad second order agreement: the trust radius is to be decreased if ratio is worse than RATMIN.

.NO EXTRA TERMINATION TESTS  

Skip extra termination tests and converge micro iterations to threshold. Normally the micro iterations are terminated if the reduced NEO matrix has more negative eigenvalues than corresponding to the desired state, because then we are in a "superglobal" region and we just want to step as quickly as possible to the region where the Hessian (and NEO matrix) has the correct structure. Further convergence is usually wasted.

.REJECT THRESHOLD  

Default = 0.25 for ground state, 0.4 for excited states
READ (LUINP,*) RATREJ
Threshold ratio for unacceptable second order agreement: the step must be rejected if ratio is worse than RATREJ.

.THQKVA  

Default: 8.0 for MCSCF; 0.8 for QCHF
READ (LUINP,*) THQKVA
Convergence factor for micro iterations in local (quadratic) region: THQKVA*(norm of gradient)**2

.THQLIN  

Default: 0.2
READ (LUINP,*) THQLIN
Convergence factor for micro iterations in global (linear) region:
THQLIN*(norm of gradient)

.THQMIN  

Default: 0.1
READ (LUINP,*) THQMIN
Convergence threshold for auxilliary roots in NEO MCSCF optimization.

.TIGHT STEP CONTROL  

Tight step control also for ground state calculations (tight step control is always enforced for excited states)

.TOLERANCE  

Default = 1.1
READ (LUINP,*) RTTOL
Acceptable tolerance in deviation of actual step from trust radius (the default value of 1.1 corresponds to max 10

.TRUST RADIUS  

Default = STPMAX or, if restart, trust radius determined by previous iteration. 
READ (LUINP,*) RTRUST
Initial trust radius.