Back to the main page of this manual | Input reference of CP2K version 5.1 (Revision svn:18091) |
&FIT_KIND {Word} | |
The name of the kind described in this section. | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value: DEFAULT |
BASIS_SET {Word} | |
The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE. | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value: DEFAULT |
INITIAL_DEGREES_OF_FREEDOM {Keyword} | |
Specifies the initial degrees of freedom in the basis optimization.This can be used to make further specifications easier | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value: COEFFICIENTS | |
List of valid keywords:
|
SWITCH_COEFF_STATE {Integer} {Integer} {Integer} {Integer} | |
Allows to switch the state of a given coefficient from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum i'th contraction and i'th coefficient | |
This keyword can be repeated and it expects precisely 4 integers. |
SWITCH_CONTRACTION_STATE {Integer} {Integer} {Integer} | |
Allows to switch the state of a given contraction from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum and i'th contraction | |
This keyword can be repeated and it expects precisely 3 integers. |
SWITCH_EXP_STATE {Integer} {Integer} | |
Allows to switch the state of a given exponent from current state (varibale/fixed)) to the opposite state. The two integers indicate the set number and i'th exponent | |
This keyword can be repeated and it expects precisely 2 integers. |
SWITCH_SET_STATE {Integer} {Integer} | |
Allows to switch the states of in a set from current state (varibale/fixed)) to the opposite state. The two integers indicate the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set | |
This keyword can be repeated and it expects precisely 2 integers. |
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