Section DEBUG

• Section to setup parameters for debug runs.

• Section path: CP2K_INPUT / DEBUG

• This section cannot be repeated.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • CHECK_ATOM_FORCE
  • CHECK_DIPOLE_DIRS
  • DE
  • DEBUG_DIPOLE
  • DEBUG_FORCES
  • DEBUG_POLARIZABILITY
  • DEBUG_STRESS_TENSOR
  • DX
  • EPS_NO_ERROR_CHECK
  • STOP_ON_MISMATCH

• Keyword descriptions

  CHECK_ATOM_FORCE
  	CHECK_ATOM_FORCE {Word} {Word}
  	Atom force directions to be checked [atom_number coordinates]
  	This keyword can be repeated and it expects precisely 2 words.

  CHECK_DIPOLE_DIRS
  	CHECK_DIPOLE_DIRS {Word}
  	Dipole coordinates to be checked
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: XYZ

  DE
  	DE {Real}
  	Increment for the calculation of the numerical electric field derivatives
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  DEBUG_DIPOLE
  	DEBUG_DIPOLE {Logical}
  	Activates the debugging of the dipole moment
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DEBUG_FORCES
  	DEBUG_FORCES {Logical}
  	Activates the debugging of the atomic forces
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DEBUG_POLARIZABILITY
  	DEBUG_POLARIZABILITY {Logical}
  	Activates the debugging of the polarizability
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DEBUG_STRESS_TENSOR
  	DEBUG_STRESS_TENSOR {Logical}
  	Activates the debugging of the stress tensor
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  DX
  	DX {Real}
  	Increment for the calculation of the numerical derivatives
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003

  EPS_NO_ERROR_CHECK
  	EPS_NO_ERROR_CHECK {Real}
  	The mismatch between the numerical and the analytical value is not checked for analytical values smaller than this threshold value
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  STOP_ON_MISMATCH
  	STOP_ON_MISMATCH {Logical}
  	Stop the debug run when a mismatch between the numerical and the analytical value is detected
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.