Back to the main page of this manual  Input reference of CP2K version 2023.1 (Development Version) 
CP2K_INPUT /
ATOM /
METHOD /
XC /
WF_CORRELATION /
CANONICAL_GRADIENTS /
CPHF
DO_POLAK_RIBIERE {Logical} 

Use a PolakRibiere update of the search vector in CG instead of the Fletcher Reeves update. Improves the convergence with modified step sizes. Ignored with other methods than CG. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
ENFORCE_DECREASE {Logical} 

Restarts if residual does not decrease. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
EPS_CONV {Real} 

Convergence threshold for the solution of the Zvector equations. The Zvector equations have the form of a linear system of equations Ax=b, convergence is achieved when Axb<=EPS_CONV. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E004 
MAX_ITER {Integer} 

Maximum number of iterations allowed for the solution of the Zvector equations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
30 

Alias names for this keyword: MAX_NUM_ITER 
RECALC_RESIDUAL {Logical} 

Recalculates residual in every step. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
RESTART_EVERY {Integer} 

Restart iteration every given number of steps. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
5 
SCALE_STEP_SIZE {Real} 

Scaling factor of each step. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E+000 
SOLVER_METHOD {Keyword} 

Chose solver of the zvector equations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
POPLE 

List of valid keywords:

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