Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ALMO_SCF /
XALMO_OPTIMIZER_TRUSTR
ALGORITHM {Keyword} |
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Selects an algorithm to solve the fixed-radius subproblem [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
CAUCHY |
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List of valid keywords:
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CONJUGATOR {Keyword} |
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Various methods to compute step directions in the PCG optimization [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
HAGER_ZHANG |
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List of valid keywords:
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EPS_ERROR {Real} |
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Target value of the MAX norm of the error [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EPS_ERROR_EARLY {Real} |
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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] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
ETA {Real} |
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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 [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.50000000E-001 |
INITIAL_TRUST_RADIUS {Real} |
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Initial trust radius [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-001 |
MAX_ITER {Integer} |
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Maximum number of iterations [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
20 |
MAX_ITER_EARLY {Integer} |
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Maximum number of iterations for truncated SCF (e.g. Langevin-corrected MD). Negative values mean that this keyword is not used. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
MAX_ITER_OUTER_LOOP {Integer} |
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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] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
MAX_TRUST_RADIUS {Real} |
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Maximum allowed trust radius [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+000 |
MODEL_GRAD_NORM_RATIO {Real} |
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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 [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
PRECONDITIONER {Keyword} |
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Select a preconditioner for the conjugate gradient optimization [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
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List of valid keywords:
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Back to the main page of this manual or the CP2K home page | (Last update: 30.3.2023) |