XALMO_NEWTON_PCG_SOLVER

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

Keywords

• EPS_ERROR

• EPS_ERROR_EARLY

• MAX_ITER

• MAX_ITER_EARLY

• MAX_ITER_OUTER_LOOP

• PRECONDITIONER

Keyword descriptions

EPS_ERROR: real = 1.00000000E-005

Usage: EPS_ERROR 1.E-6

Target value of the MAX norm of the error [Edit on GitHub]

EPS_ERROR_EARLY: real = -1.00000000E+000

Usage: EPS_ERROR_EARLY 1.E-2

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: integer = 20

Usage: MAX_ITER 100

Maximum number of iterations [Edit on GitHub]

MAX_ITER_EARLY: integer = -1

Usage: MAX_ITER_EARLY 5

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: integer = 0

Usage: MAX_ITER 10

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: enum = DEFAULT

Usage: PRECONDITIONER DOMAIN

Valid values:

• NONE Do not use preconditioner

• DEFAULT Same as DOMAIN preconditioner

• DOMAIN Invert preconditioner domain-by-domain. The main component of the linear scaling algorithm

• FULL Solve linear equations step=-H.grad on the entire space

Select a preconditioner for the conjugate gradient optimization [Edit on GitHub]