Back to the main page of this manual  Input reference of CP2K version 7.1 
CP2K_INPUT /
OPTIMIZE_BASIS /
FIT_KIND /
CONSTRAIN_EXPONENTS
BOUNDARIES {Real} {Real} 

Defines the boundaries to which the optimization is restricted. First value is the lower bound, second value is the upper bound.  
This keyword cannot be repeated and it expects precisely 2 reals. 
MAX_VAR_FRACTION {Real} 

Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.  
This keyword cannot be repeated and it expects precisely one real. 
USE_EXP {Integer} {Integer} 

Defines the exponent to be constraint. The two integers indicate the set number and i'th exponent. The value 1 can be used to mark all sets/expoenents in a set.  
This keyword cannot be repeated and it expects precisely 2 integers. 
Back to the main page of this manual or the CP2K home page  (Last update: 14.12.2021) 