The CP2K project : input section QUADRUPOLES

Section QUADRUPOLES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%MULTIPOLES%QUADRUPOLES.

Specifies the quadrupoles of the particles. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

_DEFAULT_KEYWORD_
qxx qxy qxz qyy qyz qzz
The quadrupole components for each atom.
This optional keyword expects precisely 6 reals, and may repeat


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