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_PCG
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 |
LIN_SEARCH_EPS_ERROR {Real} |
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Target value of the gradient norm during the linear search [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
LIN_SEARCH_STEP_SIZE_GUESS {Real} |
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The size of the first step in the linear search [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
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 |
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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PRECOND_FILTER_THRESHOLD {Real} |
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Select eigenvalues of the preconditioner that are smaller than the threshold and project out the corresponding eigenvectors from the gradient. No matter how large the threshold is the maximum number of projected eienvectors for a fragment equals to the number of occupied orbitals of fragment's neighbors. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
Back to the main page of this manual or the CP2K home page | (Last update: 31.5.2023) |