| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
AO_MATRICES&AO_MATRICES {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:
|
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:
|
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:
0 |
COMMUTATOR_HR {Logical} |
|
| Controls the printing of the [H,r] commutator matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CORE_HAMILTONIAN {Logical} |
|
| If the printkey is activated controls the printing of the hamiltonian matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DENSITY {Logical} |
|
| If the printkey is activated controls the printing of the density (P) matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
DERIVATIVES {Logical} |
|
| If the printkey is activated controls the printing of derivatives (for the matrixes that support this) | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EFG {Logical} |
|
| If the printkey is activated controls the printing of the electric field gradient matrices | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
FERMI_CONTACT {Logical} |
|
| If the printkey is activated controls the printing of the Fermi contact matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
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__ |
KINETIC_ENERGY {Logical} |
|
| If the printkey is activated controls the printing of the kinetic energy matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
KOHN_SHAM_MATRIX {Logical} |
|
| If the printkey is activated controls the printing of the kohn-sham matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
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. |
MATRIX_VXC {Logical} |
|
| If the printkey is activated compute and print the matrix of the exchange and correlation potential.Only the GGA part for GPW is printed | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
NDIGITS {Integer} |
|
| Specify the number of digits used to print the AO matrices | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
6 |
OCE_HARD {Logical} |
|
| If the printkey is activated controls the printing of the OCE HARD matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OCE_SOFT {Logical} |
|
| If the printkey is activated controls the printing of the OCE SOFT matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OMIT_HEADERS {Logical} |
|
| Print only the matrix data, not the row and column headers | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ORTHO {Logical} |
|
| If the printkey is activated controls the printing of the orthogonalization matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OVERLAP {Logical} |
|
| If the printkey is activated controls the printing of the overlap matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
POTENTIAL_ENERGY {Logical} |
|
| If the printkey is activated controls the printing of the potential energy matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
PSO {Logical} |
|
| If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
W_MATRIX {Logical} |
|
| If the printkey is activated controls the printing of the w matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
W_MATRIX_AUX_FIT {Logical} |
|
| If the printkey is activated controls the printing of the w matrix | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
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