Section FORCE_MATCHING

• Specify the force matching input.

• Section path: CP2K_INPUT / OPTIMIZE_INPUT / FORCE_MATCHING

• This section can be repeated and cannot be optional.

• Subsections

  • COMPARE_ENERGIES
  • COMPARE_FORCES

• Keywords

  • ENERGY_WEIGHT
  • FRAME_COUNT
  • FRAME_START
  • FRAME_STOP
  • FRAME_STRIDE
  • GROUP_SIZE
  • OPTIMIZE_FILE_NAME
  • REF_CELL_FILE_NAME
  • REF_FORCE_FILE_NAME
  • REF_TRAJ_FILE_NAME
  • SHIFT_AVERAGE
  • SHIFT_MM
  • SHIFT_QM

• Keyword descriptions

  ENERGY_WEIGHT
  	ENERGY_WEIGHT 0.1
  	Relative weight of the energy RMSD vs the force RMSD
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01

  FRAME_COUNT
  	FRAME_COUNT 100
  	Use at most FRAME_COUNT frames from the reference trajectory, adjusting the stride to have them as fas apart as possible (all=-1).
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  FRAME_START
  	FRAME_START 1
  	starting frame to be used from the reference trajectory
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  FRAME_STOP
  	FRAME_STOP -1
  	final frame to be used from the reference trajectory (all=-1)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  FRAME_STRIDE
  	FRAME_STRIDE 1
  	stride when using the reference trajectory
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  GROUP_SIZE
  	GROUP_SIZE 2
  	Gives the preferred size of a working group, groups will always be equal or larger than this size.Usually this should take the number of cores per socket into account for good performance.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

  OPTIMIZE_FILE_NAME
  	OPTIMIZE_FILE_NAME MY_INPUT.INP
  	the filename of the input file which contains the parameters to be optimized
  	This required keyword cannot be repeated and it expects precisely one string.

  REF_CELL_FILE_NAME
  	REF_CELL_FILE_NAME PROJECT.CELL
  	the filename of the reference cell
  	This optional keyword cannot be repeated and it expects precisely one string.

  REF_FORCE_FILE_NAME
  	REF_FORCE_FILE_NAME FRC.XYZ
  	the filename of the reference forces, should also contain the energy
  	This optional keyword cannot be repeated and it expects precisely one string.

  REF_TRAJ_FILE_NAME
  	REF_TRAJ_FILE_NAME POS.XYZ
  	the filename of the reference coordinates.
  	This optional keyword cannot be repeated and it expects precisely one string.

  SHIFT_AVERAGE
  	SHIFT_AVERAGE
  	Shift averages of the energies before computing energy RMSD.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SHIFT_MM
  	SHIFT_MM 0.0
  	Shift of the fit energies applied before computing energy RMSD.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  SHIFT_QM
  	SHIFT_QM -17.0
  	Shift of the reference energies applied before computing energy RMSD.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00