Section CANONICAL_GRADIENTS

• Parameters influencing gradient calculations of canonical RI methods. Ignored if the IM_TIME section is set.  [Edit on GitHub]

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / KG_METHOD / XC / WF_CORRELATION / CANONICAL_GRADIENTS

• This section cannot be repeated.

• Subsections

  • CPHF

• Keywords

  • EPS_CANONICAL
  • FREE_HFX_BUFFER
  • USE_OLD_GRADIENT_CODE

• Keyword descriptions

  EPS_CANONICAL
  	EPS_CANONICAL {Real}
  	Threshold under which a given ij or ab pair is considered to be degenerate and its contribution to the density matrix is calculated directly. Ignored in case of energy-only calculation.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-007

  FREE_HFX_BUFFER
  	FREE_HFX_BUFFER {Logical}
  	Free the buffer containing the 4 center integrals used in the Hartree-Fock exchange calculation. This will be effective only for gradients calculations, since for the energy only case, the buffers are released by default. (Right now debugging only).  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  USE_OLD_GRADIENT_CODE
  	USE_OLD_GRADIENT_CODE {Logical}
  	Use the original RI-MP2 gradient code.  [Edit on GitHub]
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.