| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
MAO_ANALYSIS&MAO_ANALYSIS {Keyword} |
|
| Level starting at which this property is printed | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEBUG |
|
List of valid keywords:
|
ABC_THRESHOLD {Real} |
|
| Threshold for printing of ABC shared electron numbers. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
AB_THRESHOLD {Real} |
|
| Threshold for printing of AB shared electron numbers. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
ADD_LAST {Keyword} |
|
| 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. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NO |
|
List of valid keywords:
|
ANALYZE_UNASSIGNED_CHARGE {Logical} |
|
| Calculate atomic contributions to the unassigned charge. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
COMMON_ITERATION_LEVELS {Integer} |
|
| How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
EPS_FILTER {Real} |
|
| Threshold for matrix elements in MAO determination. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-008 |
EPS_FUNCTION {Real} |
|
| Threshold for electron defect in MAO optimization. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
EPS_GRAD {Real} |
|
| Threshold for gradient in MAO optimization. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
FILENAME {String} |
|
| 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. | |
| This keyword cannot be repeated and it expects precisely one string. | |
Default value:
__STD_OUT__ |
LOG_PRINT_KEY {Logical} |
|
| This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
MAX_ITER {Integer} |
|
| Maximum allowed iterations for MAO optimization. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
NEGLECT_ABC {Logical} |
|
| Neglect 3 atom terms in MAO analysis. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
PRINT_BASIS {Logical} |
|
| Print out MAO reference basis. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
REFERENCE_BASIS {Keyword} |
|
| Basis set used to construct MAO's. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ORBITAL |
|
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |