Back to the main page of this manual | Input reference of CP2K version 10.0 |
CP2K_INPUT /
ATOM /
PRINT /
GEOMETRICAL_RESPONSE_BASIS
&GEOMETRICAL_RESPONSE_BASIS {Keyword} |
|
Level starting at which this property is printed [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
HIGH |
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List of valid keywords:
|
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. [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:
|
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 |
CONFINEMENT {Real} |
|
Onset value of barrier confinement potential [Bohr] [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.00000000E+000 |
DELTA_CHARGE {Real} |
|
Variation of charge used in finite difference calculation [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-002 |
DERIVATIVES {Integer} |
|
Number of wavefunction derivatives to calculate [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
3 |
EXTENSION_BASIS {Integer} ... |
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Number of basis functions for s, p, d, ... for the extension set [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of integers. | |
Default value:
-1 |
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. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one string. | |
Default value:
__STD_OUT__ |
GEOMETRICAL_FACTOR {Real} |
|
Geometrical basis: factor C in a*C^k (initial value for optimization) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.30000000E+000 |
GEO_START_VALUE {Real} |
|
Geometrical basis: starting value a in a*C^k (initial value for optimization) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.00000000E-002 |
GRID_POINTS {Integer} |
|
Number of radial grid points [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
400 |
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. |
NAME_BODY {Word} ... |
|
Specifies the body of the basis set name [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of words. | |
Default value:
GRB |
NUM_GTO_CORE {Integer} |
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Number of Gaussian type functions for s, p, d, ... for the main body of the basis [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_GTO_EXTENDED {Integer} |
|
Number of Gaussian type functions for s, p, d, ... for the extension set [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_GTO_POLARIZATION {Integer} |
|
Number of Gaussian type functions for the polarization set [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
QUADRATURE {Keyword} |
|
Algorithm to construct the atomic radial grids [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GC_LOG |
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List of valid keywords:
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Back to the main page of this manual or the CP2K home page | (Last update: 17.5.2022) |