Section FORCE_EVAL

• parameters needed to calculate energy and forces and describe the system you want to analyze.

• Section path: CP2K_INPUT / FORCE_EVAL

• This section can be repeated.

• Subsections

  • BSSE
  • DFT
  • EIP
  • EMBED
  • EXTERNAL_POTENTIAL
  • MIXED
  • MM
  • PRINT
  • PROPERTIES
  • QMMM
  • RESCALE_FORCES
  • SUBSYS

• Keywords

  • EMBED
  • METHOD
  • STRESS_TENSOR

• Keyword descriptions

  EMBED
  	EMBED {Logical}
  	Activates exporting electronic densities of the subsystems in DFET.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  METHOD
  	METHOD {Keyword}
  	Which method should be used to compute forces
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: QS
  	List of valid keywords: EIP Empirical Interatomic Potential EMBED Perform an embedded calculation FIST Molecular Mechanics MIXED Use a combination of two of the above QMMM Hybrid quantum classical QS Alias for QUICKSTEP QUICKSTEP Electronic structure methods (DFT, ...)

  STRESS_TENSOR
  	STRESS_TENSOR {Keyword}
  	Controls the calculation of the stress tensor. The combinations defined below are not implemented for all methods.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ANALYTICAL Compute the stress tensor analytically (if available). DIAGONAL_ANALYTICAL Compute the diagonal part only of the stress tensor analytically (if available). DIAGONAL_NUMERICAL Compute the diagonal part only of the stress tensor numerically NONE Do not compute stress tensor NUMERICAL Compute the stress tensor numerically.