PAO
References: Schuett2018, Berghold2002
Polarized Atomic Orbital Method [Edit on GitHub]
Mentions: ⭐PAO-ML
Subsections
Keywords
Keyword descriptions
CG_INIT_STEPS
Type: integer
Default: 2
Description: Number of steepest descent steps before starting the conjugate gradients optimization. [Edit on GitHub]
CG_RESET_LIMIT
Type: real
Default: 1.00000000E-001
Description: The CG is reseted if the cosine of the angle between the last search direction and the new gradient is larger that the limit. [Edit on GitHub]
CHECK_GRADIENT_TOL
Type: real
Default: -1.00000000E+000
Description: Tolerance for check of full analytic gradient against the numeric one. Negative values mean don’t check at all. [Edit on GitHub]
CHECK_UNITARY_TOL
Type: real
Default: -1.00000000E+000
Description: Check if rotation matrix is unitary. Negative values mean don’t check at all. [Edit on GitHub]
EPS_PAO
Type: real
Default: 1.00000000E-005
Description: Convergence criteria for PAO optimization. [Edit on GitHub]
Mentions: ⭐PAO-ML
EPS_PGF
Type: real
Description: Sets precision for potential and descriptor matrix elements. Overrides DFT/QS/EPS_DEFAULT value. [Edit on GitHub]
IGNORE_CONVERGENCE_FAILURE
Type: logical
Default: F
Lone keyword: T
Usage: IGNORE_CONVERGENCE_FAILURE logical_value
Description: If true, only a warning is issued if a PAO optimization has not converged. By default, a run is aborted if the required convergence criteria have not been achieved. [Edit on GitHub]
LINPOT_INITGUESS_DELTA
Type: real
Default: 0.00000000E+000
Description: Eigenvalue threshold used for calculating initial guess. [Edit on GitHub]
LINPOT_PRECONDITION_DELTA
Type: real
Default: 0.00000000E+000
Description: Eigenvalue threshold used for preconditioning. [Edit on GitHub]
LINPOT_REGULARIZATION_DELTA
Type: real
Default: 0.00000000E+000
Description: Eigenvalue threshold used for regularization. [Edit on GitHub]
Mentions: ⭐PAO-ML
LINPOT_REGULARIZATION_STRENGTH
Type: real
Default: 0.00000000E+000
Description: Strength of regularization on linpot layer. [Edit on GitHub]
MAX_CYCLES
Type: integer
Default: 75
Description: Maximum number of PAO line search cycles for a given hamiltonian. [Edit on GitHub]
Mentions: ⭐PAO-ML
MAX_PAO
Type: integer
Default: 1000
Description: Maximum number of PAO basis optimization steps. [Edit on GitHub]
Mentions: ⭐PAO-ML
MIXING
Type: real
Default: 5.00000000E-001
Description: Mixing fraction of new and old optimizied solutions. [Edit on GitHub]
Mentions: ⭐PAO-ML
NUM_GRADIENT_EPS
Type: real
Default: 1.00000000E-008
Description: Step length used for the numeric derivative when checking the gradient. [Edit on GitHub]
NUM_GRADIENT_ORDER
Type: integer
Default: 2
Description: Order of the numeric derivative when checking the gradient. Possible values are 2, 4, and 6. [Edit on GitHub]
OPTIMIZER
Type: enum
Default: CG
Description: Optimizer used to find PAO basis. [Edit on GitHub]
Valid values:
CGConjugate gradient algorithmBFGSBroyden-Fletcher-Goldfarb-Shanno algorithm
PARAMETERIZATION
Type: enum
Default: ROTINV
Description: Parametrization of the mapping between the primary and the PAO basis. [Edit on GitHub]
Valid values:
ROTINVRotational invariant parametrization (machine learnable)FOCKFock matrix parametrizationGTHParametrization based on GTH pseudo potentialsEXPOriginal matrix exponential parametrizationEQUIVARIANTEquivariant parametrization
PENALTY_DISTANCE
Type: real
Default: 1.00000000E-001
Description: Distance at which approaching eigenvalues are penalized to prevent degeneration. [Edit on GitHub]
PENALTY_STRENGTH
Type: real
Default: 5.00000000E-003
Description: Strength of the penalty term which prevents degenerate eigenvalues. [Edit on GitHub]
PRECONDITION
Type: logical
Default: F
Lone keyword: T
Description: Apply a preconditioner to the parametrization. [Edit on GitHub]
PREOPT_DM_FILE
Type: string
Description: Read pre-optimized density matrix from given file. [Edit on GitHub]
REGULARIZATION
Type: real
Default: 0.00000000E+000
Description: Strength of regularization term which ensures parameters remain small. [Edit on GitHub]