The CP2K project : input section AO_MATRICES

Section AO_MATRICES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%PRINT%AO_MATRICES.

Controls the printing of the ao (i.e. contracted gaussian) matrices (debug). This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
silent
Level starting at which this proprety is printed
This optional keyword expects a keyword
This keyword behaves as a switch SILENT . Default value: DEBUG
valid keywords: ON, OFF, SILENT, LOW, MEDIUM, HIGH, DEBUG
ADD_LAST
ADD_LAST NUMERIC
If the last iteration should be added, and if it should be marked symbolically (with 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 optional keyword expects a keyword. Default value: NO
valid keywords: NO, NUMERIC, SYMBOLIC
COMMON_ITERATION_LEVELS
COMMON_ITERATION_LEVELS
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 optional keyword expects an integer. Default value: 0
FILENAME
FILENAME ./filename
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 optional keyword expects a string. Default value: __STD_OUT__
LOG_PRINT_KEY
LOG_PRINT_KEY
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 optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
__CONTROL_VAL
hidden parameter that controls storage, printing,... of the print_key
This optional keyword expects an integer. Default value: 8
CORE_HAMILTONIAN
If the printkey is activated controls the printing of the hamiltonian matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DENSITY
If the printkey is activated controls the printing of the density (P) matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
KINETIC_ENERGY
If the printkey is activated controls the printing of the kinetic energy matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
KOHN_SHAM_MATRIX
If the printkey is activated controls the printing of the kohn-sham matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
ORTHO
If the printkey is activated controls the printing of the orthogonalization matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
OVERLAP
If the printkey is activated controls the printing of the overlap matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
FERMI_CONTACT
If the printkey is activated controls the printing of the Fermi contact matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
PSO
If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
EFG
If the printkey is activated controls the printing of the electric field gradient matrices
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
POTENTIAL_ENERGY
If the printkey is activated controls the printing of the potential energy matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
OCE_HARD
If the printkey is activated controls the printing of the OCE HARD matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
OCE_SOFT
If the printkey is activated controls the printing of the OCE SOFT matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
W_MATRIX
If the printkey is activated controls the printing of the w matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DERIVATIVES
If the printkey is activated controls the printing of derivatives (for the matrixes that support this)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


Back to the CP2K homepage or the latest version of this manual