LS_SCF
References: VandeVondele2012
Specifies the parameters of the linear scaling SCF routines [Edit on GitHub]
Mentions: ⭐Kim-Gordon, ⭐PAO-ML
Subsections
Keywords
Keyword descriptions
CHECK_S_INV
Type: logical
Default: F
Lone keyword: T
Usage: CHECK_S_INV
Description: Perform an accuracy check on the inverse/sqrt of the s matrix. [Edit on GitHub]
DYNAMIC_THRESHOLD
Type: logical
Default: F
Lone keyword: T
Usage: DYNAMIC_THRESHOLD .TRUE.
Description: Should the threshold for the purification be chosen dynamically [Edit on GitHub]
EPS_DIIS
Type: real
Default: 1.00000000E-001
Usage: EPS_DIIS 1.e-1
Description: Threshold on the convergence to start using DIIS [Edit on GitHub]
EPS_FILTER
Type: real
Default: 1.00000000E-006
Usage: EPS_FILTER 1.0E-7
Description: Threshold used for filtering matrix operations. [Edit on GitHub]
Mentions: ⭐PAO-ML
EPS_LANCZOS
Type: real
Default: 1.00000000E-003
Usage: EPS_LANCZOS 1.0E-4
Description: Threshold used for lanczos estimates. [Edit on GitHub]
EPS_SCF
Type: real
Default: 1.00000000E-007
Usage: EPS_SCF 1.e-6
Description: Target accuracy for the SCF convergence in terms of change of the total energy per electron. [Edit on GitHub]
Mentions: ⭐PAO-ML
EXTRAPOLATION_ORDER
Type: integer
Default: 4
Usage: EXTRAPOLATION_ORDER 3
Description: Number of previous matrices used for the ASPC extrapolation of the initial guess. 0 implies that an atomic guess is used at each step. low (1-2) will result in a drift of the constant of motion during MD. high (>5) might be somewhat unstable, leading to more SCF iterations. [Edit on GitHub]
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 [Edit on GitHub]
INI_DIIS
Type: integer
Default: 2
Usage: INI_DIIS 2
Description: Iteration cycle to start DIIS Kohn-Sham matrix update [Edit on GitHub]
LS_DIIS
Type: logical
Default: F
Lone keyword: T
Usage: LS_DIIS
Description: Perform DIIS within linear scaling SCF [Edit on GitHub]
MATRIX_CLUSTER_TYPE
Type: enum
Default: ATOMIC
Usage: MATRIX_CLUSTER_TYPE MOLECULAR
Description: 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. [Edit on GitHub]
Valid values:
ATOMICUsing atomic blocksMOLECULARUsing molecular blocks.
MAX_DIIS
Type: integer
Default: 4
Usage: MAX_DIIS 4
Description: Size of LS_DIIS buffer [Edit on GitHub]
MAX_ITER_LANCZOS
Type: integer
Default: 128
Usage: MAX_ITER_LANCZOS
Description: Maximum number of lanczos iterations. [Edit on GitHub]
MAX_SCF
Type: integer
Default: 20
Usage: MAX_SCF 200
Description: Maximum number of SCF iteration to be performed for one optimization [Edit on GitHub]
MIXING_FRACTION
Type: real
Default: 4.50000000E-001
Usage: MIXING_FRACTION 0.4
Description: Mixing density matrices uses the specified fraction in the SCF procedure. [Edit on GitHub]
MU
Type: real
Default: -1.00000000E-001
Usage: MU 0.0
Description: Value (or initial guess) for the chemical potential, i.e. some suitable energy between HOMO and LUMO energy. [Edit on GitHub]
NMIXING
Type: integer
Default: 2
Usage: NMIXING 2
Description: Minimal number of density mixing before start DIIS [Edit on GitHub]
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. [Edit on GitHub]
PERFORM_MU_SCAN
Type: logical
Default: F
Lone keyword: T
Usage: PERFORM_MU_SCAN
Description: Do a scan of the chemical potential after the SCF [Edit on GitHub]
PURIFICATION_METHOD
Type: enum
Default: SIGN
Usage: PURIFICATION_METHOD TRS4
Description: Scheme used to purify the Kohn-Sham matrix into the density matrix. [Edit on GitHub]
Valid values:
SIGNSign matrix iteration.TRS4Trace resetting 4th order schemeTC2Trace conserving 2nd order schemePEXSIPEXSI method
References: VandeVondele2012, Niklasson2003
REPORT_ALL_SPARSITIES
Type: logical
Default: T
Lone keyword: T
Usage: REPORT_ALL_SPARSITIES
Description: Run the sparsity report at the end of the SCF [Edit on GitHub]
RESTART_READ
Type: logical
Default: F
Lone keyword: T
Usage: RESTART_READ
Description: Read the density matrix before the (first) SCF. [Edit on GitHub]
RESTART_WRITE
Type: logical
Default: F
Lone keyword: T
Usage: RESTART_WRITE
Description: Write the density matrix at the end of the SCF (currently requires EXTRAPOLATION_ORDER>0). Files might be rather large. [Edit on GitHub]
Mentions: ⭐PAO-ML
SIGN_METHOD
Type: enum
Default: NEWTONSCHULZ
Usage: SIGN_METHOD NEWTONSCHULZ
Description: Method used for the computation of the sign matrix. [Edit on GitHub]
Valid values:
NEWTONSCHULZNewton-Schulz iteration.PROOTp-th order root iterationSUBMATRIXSubmatrix method
References: VandeVondele2012, Niklasson2003
SIGN_ORDER
Type: integer
Default: 2
Usage: SIGN_ORDER 2
Description: Order of the method used for the computation of the sign matrix. [Edit on GitHub]
SIGN_SYMMETRIC
Type: logical
Default: F
Lone keyword: T
Usage: SIGN_SYMMETRIC .TRUE.
Description: Use symmetric orthogonalization when generating the input for the sign function. [Edit on GitHub]
SUBMATRIX_SIGN_METHOD
Type: enum
Default: NEWTONSCHULZ
Usage: SUBMATRIX_SIGN_METHOD NEWTONSCHULZ
Description: Method used for the computation of the sign matrix of all submatrices. [Edit on GitHub]
Valid values:
NEWTONSCHULZNewton-Schulz iteration.DIRECTDirect method calculating all eigenvalues.DIRECT_MUADJDirect method with internal adjustment of muDIRECT_MUADJ_LOWMEMDirect method with internal adjustment of mu, using two passes to save memory
S_INVERSION
Type: enum
Default: SIGN_SQRT
Usage: S_INVERSION MOLECULAR
Description: Method used to compute the inverse of S. [Edit on GitHub]
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 MOLECULAR
Description: Preconditions S with some appropriate form. [Edit on GitHub]
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 NEWTONSCHULZ
Description: Method for the caclulation of the sqrt of S. [Edit on GitHub]
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 3
Description: Order of the iteration method for the calculation of the sqrt of S. [Edit on GitHub]