Back to the main page of this manual  Input reference of CP2K version 2023.2 
CP2K_INPUT /
FORCE_EVAL /
DFT /
ALMO_SCF /
XALMO_OPTIMIZER_TRUSTR
ALGORITHM {Keyword} 

Selects an algorithm to solve the fixedradius subproblem  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
CAUCHY 

List of valid keywords:

CONJUGATOR {Keyword} 

Various methods to compute step directions in the PCG optimization  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
HAGER_ZHANG 

List of valid keywords:

EPS_ERROR {Real} 

Target value of the MAX norm of the error  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E005 
EPS_ERROR_EARLY {Real} 

Target value of the MAX norm of the error for truncated SCF (e.g. Langevincorrected MD). Negative values mean that this keyword is not used.  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
ETA {Real} 

Must be between 0.0 and 0.25. Rho value below which the optimization of the model function is not accepted and the optimization is restarted from the same point but decreased trust radius. Rho is the ratio of the actual over predicted change in the objective function  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
2.50000000E001 
INITIAL_TRUST_RADIUS {Real} 

Initial trust radius  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E001 
MAX_ITER {Integer} 

Maximum number of iterations  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
20 
MAX_ITER_EARLY {Integer} 

Maximum number of iterations for truncated SCF (e.g. Langevincorrected MD). Negative values mean that this keyword is not used.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 
MAX_ITER_OUTER_LOOP {Integer} 

Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
0 
MAX_TRUST_RADIUS {Real} 

Maximum allowed trust radius  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
2.00000000E+000 
MODEL_GRAD_NORM_RATIO {Real} 

Stop the fixedtrustradius (inner) loop optimization once the ratio of the current norm of the model gradient over the initial norm drops below this threshold  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E002 
PRECONDITIONER {Keyword} 

Select a preconditioner for the conjugate gradient optimization  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
DEFAULT 

List of valid keywords:

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