CP2K
CP2K Notes.
Basics¶
Input file format¶
Sections: .. code:
&BEGIN section_name [params] ... (keywords or more sections) &END
Keywords: .. code:
keyword_name value keyword_name [ON|OFF] [YES|NO] [TRUE|FALSE] keyword_name
Pre-processing: .. code:
@INCLUDE 'filename' @SET var_name value $VAR_NAME ${VAR_NAME} ${VAR_NAME-default_value} @IF / @ENDIF @IF ( $varname == TRUE ) ... @ENDIF
GLOBAL
section¶
For example:
ENERGY_FORCE
for static energy and force evaluation.
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