The CP2K project : input section QUADRUPOLES
Section
QUADRUPOLES
Index of all sections
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__ROOT__
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FORCE_EVAL
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SUBSYS
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MULTIPOLES
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QUADRUPOLES
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Specifies the quadrupoles of the particles. This section can not be repeated and can not be optional.
Subsections
None
Section keywords
_DEFAULT_KEYWORD_
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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