XALMO_NEWTON_PCG_SOLVER
Controls an iterative solver of the Newton-Raphson linear equation. [Edit on GitHub]
Keywords
Keyword descriptions
- 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.
- 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.
- 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