ALMO_OPTIMIZER_TRUSTR
Controls the trust-region optimization of block-diagonal ALMOs. See XALMO_OPTIMIZER_TRUSTR section for brief explanations. [Edit on GitHub]
Keywords
Keyword descriptions
- ALGORITHM
Type: enum
Default: CAUCHY
Usage: ALGORITHM CGDescription: Selects an algorithm to solve the fixed-radius subproblem
Valid values:
CGSteihaug’s iterative CG algorithm that does not invert model HessianCAUCHYCompute simple Cauchy pointDOGLEGDogleg optimizer
- CONJUGATOR
Type: enum
Default: HAGER_ZHANG
Usage: CONJUGATOR POLAK_RIBIEREDescription: Various methods to compute step directions in the PCG optimization
Valid values:
ZEROSteepest descentPOLAK_RIBIEREPolak and RibiereFLETCHER_REEVESFletcher and ReevesHESTENES_STIEFELHestenes and StiefelFLETCHERFletcher (Conjugate descent)LIU_STOREYLiu and StoreyDAI_YUANDai and YuanHAGER_ZHANGHager and Zhang
- EPS_ERROR
Type: real
Default: 1.00000000E-005
Usage: EPS_ERROR 1.E-6Description: Target value of the MAX norm of the error
- EPS_ERROR_EARLY
Type: real
Default: -1.00000000E+000
Usage: EPS_ERROR_EARLY 1.E-2Description: Target value of the MAX norm of the error for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.
- ETA
Type: real
Default: 2.50000000E-001
Usage: ETA 0.1Description: Must be between 0.0 and 0.25. Rho value below which the optimization of the model function is not accepted and the optimization is restarted from the same point but decreased trust radius. Rho is the ratio of the actual over predicted change in the objective function
- INITIAL_TRUST_RADIUS
Type: real
Default: 1.00000000E-001
Usage: INITIAL_TRUST_RADIUS 0.1Description: Initial trust radius
- MAX_ITER
Type: integer
Default: 20
Usage: MAX_ITER 100Description: Maximum number of iterations
- MAX_ITER_EARLY
Type: integer
Default: -1
Usage: MAX_ITER_EARLY 5Description: Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used.
- MAX_ITER_OUTER_LOOP
Type: integer
Default: 0
Usage: MAX_ITER_OUTER_LOOP 10Description: Maximum number of iterations in the outer loop. Use the outer loop to update the preconditioner and reset the conjugator. This can speed up convergence significantly.
- MAX_TRUST_RADIUS
Type: real
Default: 2.00000000E+000
Usage: MAX_TRUST_RADIUS 1.0Description: Maximum allowed trust radius
- MODEL_GRAD_NORM_RATIO
Type: real
Default: 1.00000000E-002
Usage: MODEL_GRAD_NORM_RATIO 1.E-2Description: Stop the fixed-trust-radius (inner) loop optimization once the ratio of the current norm of the model gradient over the initial norm drops below this threshold
- PRECONDITIONER
Type: enum
Default: DEFAULT
Usage: PRECONDITIONER DOMAINDescription: Select a preconditioner for the conjugate gradient optimization
Valid values:
NONEDo not use preconditionerDEFAULTSame as DOMAIN preconditionerDOMAINInvert preconditioner domain-by-domain. The main component of the linear scaling algorithmFULLSolve linear equations step=-H.grad on the entire space