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

  • PRINT
  • RESPONSE_SOLVER
  • XC

• Keywords

  • SECTION_PARAMETERS
  • ALGORITHM
  • CHECK_S_INV
  • DYNAMIC_THRESHOLD
  • ENERGY_FUNCTIONAL
  • EPS_DEFAULT
  • EPS_FILTER
  • EPS_LANCZOS
  • FACTORIZATION
  • FIXED_MU
  • HARRIS_BASIS
  • MAO
  • MAO_EPS1
  • MAO_EPS_GRAD
  • MAO_IOLEVEL
  • MAO_MAX_ITER
  • MATRIX_CLUSTER_TYPE
  • MAX_ITER_LANCZOS
  • MU
  • NON_MONOTONIC
  • OT_INITIAL_GUESS
  • REPORT_ALL_SPARSITIES
  • SIGN_METHOD
  • SIGN_ORDER
  • SINGLE_PRECISION_MATRICES
  • SKIP_EC
  • S_INVERSION
  • S_PRECONDITIONER
  • S_SQRT_METHOD
  • S_SQRT_ORDER

• 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: DIAGONALIZATION Diagonalization of KS matrix. MATRIX_SIGN Matrix Sign algorithm OT_DIAG OT diagonalization TC2 Trace resetting tc2 algorithm TRS4 Trace resetting trs4 algorithm

  CHECK_S_INV
  	CHECK_S_INV {Logical}
  	Perform an accuracy check on the inverse/sqrt of the s matrix.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DYNAMIC_THRESHOLD
  	DYNAMIC_THRESHOLD {Logical}
  	Should the threshold for the purification be chosen dynamically
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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: DCDFT Density-corrected DFT 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-007

  EPS_FILTER
  	EPS_FILTER {Real}
  	Threshold used for filtering matrix operations.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  EPS_LANCZOS
  	EPS_LANCZOS {Real}
  	Threshold used for lanczos estimates.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003

  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

  FIXED_MU
  	FIXED_MU {Logical}
  	Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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_EPS1
  	MAO_EPS1 {Real}
  	Occupation threshold used to determine number of MAOs. KIND section MAO keyword sets the minimum.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+003

  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_IOLEVEL
  	MAO_IOLEVEL {Integer}
  	Verbosity of MAO output: (0) no output ... (3) fully verbose
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  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

  MATRIX_CLUSTER_TYPE
  	MATRIX_CLUSTER_TYPE {Keyword}
  	Specify how atomic blocks should be clustered in the used matrices, in order to improve flop rate, and possibly speedup the matrix multiply. Note that the atomic s_preconditioner can not be used.Furthermore, since screening is on matrix blocks, slightly more accurate results can be expected with molecular.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC Using atomic blocks MOLECULAR Using molecular blocks.

  MAX_ITER_LANCZOS
  	MAX_ITER_LANCZOS {Integer}
  	Maximum number of lanczos iterations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 128

  MU
  	MU {Real}
  	Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E-001

  NON_MONOTONIC
  	NON_MONOTONIC {Logical}
  	Should the purification be performed non-monotonically. Relevant for TC2 only.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  OT_INITIAL_GUESS
  	OT_INITIAL_GUESS {Keyword}
  	Initial guess of density matrix used for OT Diagonalization
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC Generate an atomic density using the atomic code GROUND_STATE Using the ground-state density.

  REPORT_ALL_SPARSITIES
  	REPORT_ALL_SPARSITIES {Logical}
  	Run the sparsity report at the end of the SCF
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SIGN_METHOD
  	SIGN_METHOD {Keyword}
  	Method used for the computation of the sign matrix.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NEWTONSCHULZ
  	List of valid keywords: NEWTONSCHULZ Newton-Schulz iteration. PROOT p-th order root iteration
  	This keyword cites the following references: [Niklasson2003] [VandeVondele2012]

  SIGN_ORDER
  	SIGN_ORDER {Integer}
  	Order of the method used for the computation of the sign matrix.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  SINGLE_PRECISION_MATRICES
  	SINGLE_PRECISION_MATRICES {Logical}
  	Matrices used within the LS code can be either double or single precision.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SKIP_EC
  	SKIP_EC {Logical}
  	Skip EC calculation if ground-state calculation has not converged.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  S_INVERSION
  	S_INVERSION {Keyword}
  	Method used to compute the inverse of S.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SIGN_SQRT
  	List of valid keywords: HOTELLING Using the Hotellign iteration. SIGN_SQRT Using the inverse sqrt as obtained from sign function iterations.

  S_PRECONDITIONER
  	S_PRECONDITIONER {Keyword}
  	Preconditions S with some appropriate form.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC Using atomic blocks MOLECULAR Using molecular sub-blocks. Recommended if molecules are defined and not too large. NONE No preconditioner

  S_SQRT_METHOD
  	S_SQRT_METHOD {Keyword}
  	Method for the caclulation of the sqrt of S.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NEWTONSCHULZ
  	List of valid keywords: NEWTONSCHULZ Using a Newton-Schulz-like iteration PROOT Using the p-th root method.

  S_SQRT_ORDER
  	S_SQRT_ORDER {Integer}
  	Order of the iteration method for the calculation of the sqrt of S.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3
  	Alias names for this keyword: SIGN_SQRT_ORDER