SCF

Parameters needed to perform an SCF run. [Edit on GitHub]

Subsections

• DIAGONALIZATION
• MIXING
• MOM
• OT
• OUTER_SCF
• PRINT
• SMEAR

Keywords

• ADDED_MOS

• CHOLESKY

• EPS_DIIS

• EPS_EIGVAL

• EPS_LUMO

• EPS_SCF

• EPS_SCF_HISTORY

• IGNORE_CONVERGENCE_FAILURE

• LEVEL_SHIFT

• MAX_DIIS

• MAX_ITER_LUMO

• MAX_SCF

• MAX_SCF_HISTORY

• NCOL_BLOCK

• NROW_BLOCK

• ROKS_F

• ROKS_PARAMETERS

• ROKS_SCHEME

• SCF_GUESS

Keyword descriptions

ADDED_MOS: integer = 0

Usage: ADDED_MOS

Number of additional MOS added for each spin. Use -1 to add all available. alpha/beta spin can be specified independently (if spin-polarized calculation requested). [Edit on GitHub]

CHOLESKY: enum = RESTORE

Usage: CHOLESKY REDUCE

Valid values:

• OFF The cholesky algorithm is not used

• REDUCE Reduce is called

• RESTORE Reduce is replaced by two restore

• INVERSE Restore uses operator multiply by inverse of the triangular matrix

• INVERSE_DBCSR Like inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible

If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines [Edit on GitHub]

EPS_DIIS: real = 1.00000000E-001

Usage: EPS_DIIS 5.0e-2

Threshold on the convergence to start using DIAG/DIIS [Edit on GitHub]

EPS_EIGVAL: real = 1.00000000E-005

Usage: EPS_EIGVAL 1.0

Throw away linear combinations of basis functions with a small eigenvalue in S [Edit on GitHub]

EPS_LUMO: real = 1.00000000E-005

Aliases: EPS_LUMOS

Usage: EPS_LUMO 1.0E-6

Target accuracy for the calculation of the LUMO energies with the OT eigensolver. [Edit on GitHub]

EPS_SCF: real = 1.00000000E-005

Usage: EPS_SCF 1.e-6

Mentions: ⭐Molecular Dynamics, ⭐Monte Carlo

Target accuracy for the SCF convergence. [Edit on GitHub]

EPS_SCF_HISTORY: real = 0.00000000E+000

Aliases: EPS_SCF_HIST

Lone keyword: 1.00000000E-005

Usage: EPS_SCF_HISTORY 1.e-5

Target accuracy for the SCF convergence after the history pipeline is filled. [Edit on GitHub]

IGNORE_CONVERGENCE_FAILURE: logical = F

Lone keyword: T

Usage: IGNORE_CONVERGENCE_FAILURE logical_value

If true, only a warning is issued if an SCF iteration has not converged. By default, a run is aborted if the required convergence criteria have not been achieved. [Edit on GitHub]

LEVEL_SHIFT: real = 0.00000000E+000 [hartree]

Aliases: LSHIFT

Usage: LEVEL_SHIFT 0.1

Use level shifting to improve convergence [Edit on GitHub]

MAX_DIIS: integer = 4

Aliases: MAX_DIIS_BUFFER_SIZE

Usage: MAX_DIIS 3

Maximum number of DIIS vectors to be used [Edit on GitHub]

MAX_ITER_LUMO: integer = 299

Aliases: MAX_ITER_LUMOS

Usage: MAX_ITER_LUMO 100

Maximum number of iterations for the calculation of the LUMO energies with the OT eigensolver. [Edit on GitHub]

MAX_SCF: integer = 50

Usage: MAX_SCF 200

Mentions: ⭐Monte Carlo

Maximum number of SCF iteration to be performed for one optimization [Edit on GitHub]

MAX_SCF_HISTORY: integer = 0

Aliases: MAX_SCF_HIST

Lone keyword: 1

Usage: MAX_SCF_HISTORY 1

Maximum number of SCF iterations after the history pipeline is filled [Edit on GitHub]

NCOL_BLOCK: integer = 32

Usage: NCOL_BLOCK 31

Sets the number of columns in a scalapack block [Edit on GitHub]

NROW_BLOCK: integer = 32

Usage: NROW_BLOCK 31

sets the number of rows in a scalapack block [Edit on GitHub]

ROKS_F: real = 5.00000000E-001

Aliases: F_ROKS

Usage: ROKS_PARAMETER 1/2

Allows to define the parameter f for the general ROKS scheme. [Edit on GitHub]

ROKS_PARAMETERS: real[6] = -5.00000000E-001 1.50000000E+000 5.00000000E-001 5.00000000E-001 1.50000000E+000 -5.00000000E-001

Aliases: ROKS_PARAMETER

Usage: ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2

Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv [Edit on GitHub]

ROKS_SCHEME: enum = HIGH-SPIN

Usage: ROKS_SCHEME HIGH-SPIN

Valid values:

• GENERAL

• HIGH-SPIN

Selects the ROKS scheme when ROKS is applied. [Edit on GitHub]

SCF_GUESS: enum = ATOMIC

Usage: SCF_GUESS RESTART

Valid values:

• ATOMIC Generate an atomic density using the atomic code

• RESTART Use the RESTART file as an initial guess (and ATOMIC if not present).

• RANDOM Use random wavefunction coefficients.

• CORE Diagonalize the core hamiltonian for an initial guess.

• HISTORY_RESTART Extrapolated from previous RESTART files.

• MOPAC Use same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methods

• SPARSE Generate a sparse wavefunction using the atomic code (for OT based methods)

• NONE Skip initial guess (only for NON-SCC DFTB).

Mentions: ⭐Molecular Dynamics

Change the initial guess for the wavefunction. [Edit on GitHub]