The CP2K project : input section ET_COUPLING

Section ET_COUPLING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%PROPERTIES%ET_COUPLING.

specifies the two constraints/restraints for extracting ET coupling elements. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

TYPE_OF_CONSTRAINT
TYPE_OF_CONSTRAINT DDAPC
Specifies the type of constraint
This optional keyword expects a keyword. Default value: NONE
valid keywords:
  • NONE: NONE
  • DDAPC: ddapc_restraint
  • BECKE: Sperical potential


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