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-6
Description: Target value of the MAX norm of the error [Edit on GitHub]
EPS_ERROR_EARLY
Type: real
Default: -1.00000000E+000
Usage: EPS_ERROR_EARLY 1.E-2
Description: 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. [Edit on GitHub]
MAX_ITER
Type: integer
Default: 20
Usage: MAX_ITER 100
Description: Maximum number of iterations [Edit on GitHub]
MAX_ITER_EARLY
Type: integer
Default: -1
Usage: MAX_ITER_EARLY 5
Description: Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used. [Edit on GitHub]
MAX_ITER_OUTER_LOOP
Type: integer
Default: 0
Usage: MAX_ITER_OUTER_LOOP 10
Description: 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. [Edit on GitHub]
PRECONDITIONER
Type: enum
Default: DEFAULT
Usage: PRECONDITIONER DOMAIN
Description: Select a preconditioner for the conjugate gradient optimization [Edit on GitHub]
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