今日(きょう)(さわ)がしく(たわむ)れ生きる人々の漫画映画(まんがえいが)

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:

&GLOBAL
  PROJECT     Si_Bulk8
  RUN_TYPE    ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL

ENERGY_FORCE for static energy and force evaluation.

评论