The CP2K project : input section EP_RHO_CUBE

Section EP_RHO_CUBE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%EP%PRINT%EP_RHO_CUBE.

Prints out a cube file with the calculated rho. 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: EP_RHO
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
RHO0
rho0 OFF
print the cube of rho0,the psi0 derived density matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
RHO1
rho1 F
print the value of the blocs of rho1, the psi1 (and psi0) derived density matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
STRIDE
STRIDE 2 2 2
The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
This optional keyword expects a list of integers. Default value: 2 2 2
MO_S_INV
mo_s_inv
print the value of the inverse of the mo overlap matrix
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T


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