Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
E_DENSITY_BQB
&E_DENSITY_BQB {Keyword} |
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Level starting at which this property is printed [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
OFF |
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List of valid keywords:
|
ADD_LAST {Keyword} |
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If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NO |
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List of valid keywords:
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CHECK {Logical} |
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Performs an on-the-fly decompression of each compressed BQB frame to check whether the volumetric data exactly matches, and aborts the run if not so. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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Default value:
.FALSE. |
COMMON_ITERATION_LEVELS {Integer} |
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How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
FILENAME {String} |
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controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one string. |
HISTORY {Integer} |
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Controls how many previous steps are taken into account for extrapolation in compression. Use a value of 1 to compress the frames independently. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
LOG_PRINT_KEY {Logical} |
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This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OPTIMIZE {Keyword} |
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Controls the time spent to optimize the parameters for compression efficiency. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
QUICK |
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List of valid keywords:
|
OVERWRITE {Logical} |
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Specify this keyword to overwrite the output BQB file if it already exists. By default, the data is appended to an existing file. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PARAMETER_KEY {Word} |
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Allows to supply previously optimized compression parameters via a parameter key (alphanumeric character sequence starting with 'at'). Just leave away the 'at' sign here, because CP2k will otherwise assume it is a variable name in the input [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. |
SKIP_FIRST {Logical} |
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Skips the first step of a MD run (avoids duplicate step if restarted). [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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Default value:
.FALSE. |
STORE_STEP_NUMBER {Logical} |
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Stores the step number and simulation time in the comment line of each BQB frame. Switch it off for binary compatibility with original CP2k CUBE files. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
Back to the main page of this manual or the CP2K home page | (Last update: 21.3.2023) |