Section ENERGY_CORRECTION

• Sets the various options for the Energy Correction

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ENERGY_CORRECTION

• This section cannot be repeated.

• Subsections

  • LS_SOLVER
  • XC

• Keywords

  • SECTION_PARAMETERS
  • ALGORITHM
  • ENERGY_FUNCTIONAL
  • EPS_DEFAULT
  • FACTORIZATION
  • HARRIS_BASIS
  • MAO
  • MAO_EPS_GRAD
  • MAO_MAX_ITER

• Keyword descriptions

  SECTION_PARAMETERS
  	&ENERGY_CORRECTION {Logical}
  	Controls the activation of the energy_correction
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ALGORITHM
  	ALGORITHM {Keyword}
  	Algorithm used to solve KS equation
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DIAGONALIZATION
  	List of valid keywords: CURVY_STEPS Head-Grodon curvy step algorithm DIAGONALIZATION Diagonalization of KS matrix. MATRIX_SIGN Matrix Sign algorithm TC2 Trace resetting tc2 algorithm TRS4 Trace resetting trs4 algorithm

  ENERGY_FUNCTIONAL
  	ENERGY_FUNCTIONAL {Keyword}
  	Functional used in energy correction
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HARRIS
  	List of valid keywords: HARRIS Harris functional

  EPS_DEFAULT
  	EPS_DEFAULT {Real}
  	Threshold used for accuracy estimates within energy correction.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  FACTORIZATION
  	FACTORIZATION {Keyword}
  	Algorithm used to calculate factorization of overlap matrix
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CHOLESKY
  	List of valid keywords: CHOLESKY Cholesky factorization of overlap matrix

  HARRIS_BASIS
  	HARRIS_BASIS {Word} ...
  	Specifies the type of basis to be used for the KG energy correction.Options are: (1) the default orbital basis (ORBITAL);(2) the primitive functions of the default orbital basis (PRIMITIVE);(3) the basis set labeled in Kind section (HARRIS)
  	This keyword cannot be repeated and it expects a list of words.
  	Default value: ORBITAL

  MAO
  	MAO {Logical}
  	Use modified atomic orbitals (MAO) to solve Harris equation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAO_EPS_GRAD
  	MAO_EPS_GRAD {Real}
  	Threshold used for MAO iterations.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  MAO_MAX_ITER
  	MAO_MAX_ITER {Integer}
  	Maximum iterations in MAO optimization.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0