Section CPHF

• Parameters influencing the solution of the Z-vector equations in MP2 gradients calculations.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / WF_CORRELATION / CPHF

• This section cannot be repeated.

• This section cites the following reference: [DelBen2013]

• Subsections

  • none

• Keywords

  • EPS_CONV
  • MAX_ITER

• Keyword descriptions

  EPS_CONV
  	EPS_CONV {Real}
  	Convergence threshold for the solution of the Z-vector equations. The Z-vector equations have the form of a linear system of equations Ax=b, convergence is achieved when |Ax-b|<=EPS_CONV.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations allowed for the solution of the Z-vector equations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30
  	Alias names for this keyword: MAX_NUM_ITER