ENERGY_CORRECTION
Sets the various options for the Energy Correction [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &ENERGY_CORRECTION TDescription: Controls the activation of the energy_correction
- ADMM
Type: logical
Default: F
Lone keyword: T
Usage: ADMMDescription: Decide whether to perform ADMM in the exact exchange calc. for DC-DFT. The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, ADMM can however provide significant speedup and memory savings in case of diffuse basis sets.
- ALGORITHM
Type: enum
Default: DIAGONALIZATION
Usage: ALGORITHM DIAGONALIZATIONDescription: Algorithm used to solve KS equation
Valid values:
DIAGONALIZATIONDiagonalization of KS matrix.MATRIX_SIGNMatrix Sign algorithmTRS4Trace resetting trs4 algorithmTC2Trace resetting tc2 algorithmOT_DIAGOT diagonalization
- CHECK_S_INV
Type: logical
Default: F
Lone keyword: T
Usage: CHECK_S_INVDescription: Perform an accuracy check on the inverse/sqrt of the s matrix.
- DEBUG_EXTERNAL_METHOD
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_EXTERNAL_METHOD TDescription: Uses an internal pseudo-energy to test EXTERNAL energy method.
- DEBUG_FORCES
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_FORCES TDescription: Additional output to debug energy correction forces.
- DEBUG_STRESS
Type: logical
Default: F
Lone keyword: T
Usage: DEBUG_STRESS TDescription: Additional output to debug energy correction forces.
- DYNAMIC_THRESHOLD
Type: logical
Default: F
Lone keyword: T
Usage: DYNAMIC_THRESHOLD .TRUE.Description: Should the threshold for the purification be chosen dynamically
- ELECTRONIC_TEMPERATURE
Type: real
Default: 0.00000000E+000 [K]
Aliases: ELEC_TEMP, FD_TEMP
Usage: ELECTRONIC_TEMPERATURE [K] 300Description: Electronic temperature for Harris functional with Fermi-Dirac smearing.
- ENERGY_FUNCTIONAL
Type: enum
Default: HARRIS
Usage: ENERGY_FUNCTIONAL HARRISDescription: Functional used in energy correction
Valid values:
HARRISHarris functionalDCDFTDensity-corrected DFTEXTERNALExternal calculated energy
- EPS_DEFAULT
Type: real
Default: 1.00000000E-007
Usage: EPS_DEFAULT 1.0E-7Description: Threshold used for accuracy estimates within energy correction.
- EPS_FILTER
Type: real
Default: 1.00000000E-012
Usage: EPS_FILTER 1.0E-12Description: Threshold used for filtering matrix operations.
- EPS_LANCZOS
Type: real
Default: 1.00000000E-003
Usage: EPS_LANCZOS 1.0E-4Description: Threshold used for lanczos estimates.
- ERROR_CUTOFF
Type: real
Default: 1.00000000E-005
Usage: ERROR_CUTOFF 1.E-6Description: Cutoff value for error estimation.
- ERROR_ESTIMATION
Type: logical
Default: F
Lone keyword: T
Usage: ERROR_ESTIMATIONDescription: Perform an error estimation for the response forces/stress. Requires error estimates for the RHS of the response equation from input.
- ERROR_ESTIMATION_METHOD
Type: string
Default: E
Usage: ERROR_ESTIMATION_METHOD EDescription: Method used for error estimation: F(ull); D(ifferenc); E(xtrapolate).
- ERROR_SUBSPACE_SIZE
Type: integer
Default: 250
Usage: ERROR_SUBSPACE_SIZE 100Description: MAX. size of subspace for response vector extrapolation.
- EXTERNAL_RESPONSE_ERROR_FILENAME
Type: string
Default: TREXIO
Usage: EXTERNAL_RESPONSE_ERROR_FILENAMEDescription: Name of the file that contains response error information.
- EXTERNAL_RESPONSE_FILENAME
Type: string
Default: TREXIO
Usage: EXTERNAL_RESPONSE_FILENAMEDescription: Name of the file that contains response information.
- EXTERNAL_RESULT_FILENAME
Type: string
Default: CP2K_EXRESP.result
Usage: EXTERNAL_RESULT_FILENAMEDescription: Name of the file that contains results from external response calculation.
- FACTORIZATION
Type: enum
Default: CHOLESKY
Usage: FACTORIZATION CHOLESKYDescription: Algorithm used to calculate factorization of overlap matrix
Valid values:
CHOLESKYCholesky factorization of overlap matrix
- FIXED_MU
Type: logical
Default: F
Lone keyword: T
Usage: FIXED_MU .TRUE.Description: Should the calculation be performed at fixed chemical potential, or should it be found fixing the number of electrons
- HARRIS_BASIS
Type: string[ ]
Default: ORBITAL
Usage: HARRIS_BASIS ORBITALDescription: 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)
- MAO
Type: logical
Default: F
Lone keyword: T
Usage: MAO TDescription: Use modified atomic orbitals (MAO) to solve Harris equation
- MAO_EPS1
Type: real
Default: 1.00000000E+003
Usage: MAO_EPS1 0.001Description: Occupation threshold used to determine number of MAOs. KIND section MAO keyword sets the minimum.
- MAO_EPS_GRAD
Type: real
Default: 1.00000000E-005
Usage: MAO_EPS_GRAD 1.0E-4Description: Threshold used for MAO iterations.
- MAO_IOLEVEL
Type: integer
Default: 1
Usage: MAO_IOLEVEL 0Description: Verbosity of MAO output: (0) no output … (3) fully verbose
- MAO_MAX_ITER
Type: integer
Default: 0
Usage: MAO_MAX_ITER 100Description: Maximum iterations in MAO optimization.
- MATRIX_CLUSTER_TYPE
Type: enum
Default: ATOMIC
Usage: MATRIX_CLUSTER_TYPE MOLECULARDescription: 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.
Valid values:
ATOMICUsing atomic blocksMOLECULARUsing molecular blocks.
- MAX_ITER_LANCZOS
Type: integer
Default: 128
Usage: MAX_ITER_LANCZOSDescription: Maximum number of lanczos iterations.
- MU
Type: real
Default: -1.00000000E-001
Usage: MU 0.0Description: Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy.
- NON_MONOTONIC
Type: logical
Default: T
Lone keyword: T
Usage: NON_MONOTONIC .TRUE.Description: Should the purification be performed non-monotonically. Relevant for TC2 only.
- OT_INITIAL_GUESS
Type: enum
Default: ATOMIC
Usage: OT_INITIAL_GUESS ATOMICDescription: Initial guess of density matrix used for OT Diagonalization
Valid values:
ATOMICGenerate an atomic density using the atomic codeGROUND_STATEUsing the ground-state density.
- REPORT_ALL_SPARSITIES
Type: logical
Default: F
Lone keyword: T
Usage: REPORT_ALL_SPARSITIESDescription: Run the sparsity report at the end of the SCF
- SIGN_METHOD
Type: enum
Default: NEWTONSCHULZ
Usage: SIGN_METHOD NEWTONSCHULZDescription: Method used for the computation of the sign matrix.
Valid values:
NEWTONSCHULZNewton-Schulz iteration.PROOTp-th order root iteration
References: VandeVondele2012, Niklasson2003
- SIGN_ORDER
Type: integer
Default: 2
Usage: SIGN_ORDER 2Description: Order of the method used for the computation of the sign matrix.
- SKIP_EC
Type: logical
Default: F
Lone keyword: T
Usage: SKIP_EC TDescription: Skip EC calculation if ground-state calculation has not converged.
- S_INVERSION
Type: enum
Default: SIGN_SQRT
Usage: S_INVERSION MOLECULARDescription: Method used to compute the inverse of S.
Valid values:
SIGN_SQRTUsing the inverse sqrt as obtained from sign function iterations.HOTELLINGUsing the Hotellign iteration.
- S_PRECONDITIONER
Type: enum
Default: ATOMIC
Usage: S_PRECONDITIONER MOLECULARDescription: Preconditions S with some appropriate form.
Valid values:
NONENo preconditionerATOMICUsing atomic blocksMOLECULARUsing molecular sub-blocks. Recommended if molecules are defined and not too large.
- S_SQRT_METHOD
Type: enum
Default: NEWTONSCHULZ
Usage: S_SQRT_METHOD NEWTONSCHULZDescription: Method for the caclulation of the sqrt of S.
Valid values:
NEWTONSCHULZUsing a Newton-Schulz-like iterationPROOTUsing the p-th root method.
- S_SQRT_ORDER
Type: integer
Default: 3
Aliases: SIGN_SQRT_ORDER
Usage: S_SQRT_ORDER 3Description: Order of the iteration method for the calculation of the sqrt of S.