Section ET_COUPLING

• specifies the two constraints/restraints for extracting ET coupling elements

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / ET_COUPLING

• This section cannot be repeated and can be optional.

• Subsections

  • BECKE_RESTRAINT_A
  • BECKE_RESTRAINT_B
  • DDAPC_RESTRAINT_A
  • DDAPC_RESTRAINT_B
  • PROGRAM_RUN_INFO

• Keywords

  • TYPE_OF_CONSTRAINT

• Keyword descriptions

  TYPE_OF_CONSTRAINT
  	TYPE_OF_CONSTRAINT DDAPC
  	Specifies the type of constraint
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: BECKE Sperical potential DDAPC ddapc_restraint NONE NONE