Back to the main page of this manual  Input reference of CP2K version 8.1 
CP2K_INPUT /
FORCE_EVAL /
DFT /
XAS /
SCF /
OUTER_SCF /
CDFT_OPT
BROYDEN_TYPE {Keyword} 

Specifies the Broyden optimizer variant to use.  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
BT1 

List of valid keywords:

CONTINUE_LS {Logical} 

Continue backtracking line search until MAX_LS steps are reached or the norm of the CDFT gradient no longer decreases. Default (false) behavior exits the line search procedure on the first step that the gradient decreases.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
FACTOR_LS {Real} 

Control parameter for backtracking line search. The step size is reduced by this factor on every line search iteration. Value must be between 0 and 1 (exclusive).  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
5.00000000E001 
JACOBIAN_FREQ {Integer} {Integer} 

Defines parameters that control how often the explicit Jacobian is built, which is needed by some optimizers. Expects two values. The first value determines how many consecutive CDFT SCF iterations should skip a rebuild, whereas the latter how many MD steps. The values can be zero (meaning never rebuild) or positive. Both values cannot be zero.  
This keyword cannot be repeated and it expects precisely 2 integers.  
Default values:
1 1 
JACOBIAN_RESTART {Logical} 

Restart the inverse Jacobian using the vector defined with keyword JACOBIAN_VECTOR.  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
JACOBIAN_STEP {Real} ... 

Step size to use in the calculation of the inverse Jacobian with finite differences. Expects one value for all constraints, or one value per constraint.  
This keyword cannot be repeated and it expects a list of reals.  
Default value:
5.00000000E003 
JACOBIAN_TYPE {Keyword} 

Finite difference method used to calculate the inverse Jacobian needed by some optimizers. Compatible only with CDFT constraints.  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
FD1 

List of valid keywords:

JACOBIAN_VECTOR {Real} ... 

Defines the inverse Jacobian matrix. Useful for restarting calculations. Expects n^2 values where n is the total number of constraints. The matrix should be given in row major order.  
This keyword cannot be repeated and it expects a list of reals. 
MAX_LS {Integer} 

The maximum number of backtracking line search steps to perform.  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
5 
Back to the main page of this manual or the CP2K home page  (Last update: 14.12.2021) 