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| FILTER_FACTOR {Real} | |
| Allows to set a seperate EPS_FILTER in the newton iterations. The new EPS is EPS_FILTER*FILTER_FACTOR. | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| FILTER_FACTOR_SCALE {Real} | |
| Allows for dynamic EPS_FILTER. Updates the filter factor every scf-newton step by FILTER_FACTOR=FILTER_FACTOR*FILTER_FACTOR_SCALE | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| LINE_SEARCH {Keyword} | |
| Line serch type used in the curvy_setp optimization. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
| Default value: 3POINT | |
List of valid keywords:
|
| MIN_FILTER {Real} | |
| Lowest EPS_FILTER in dynamic filtering. Given as multiple of EPS_FILTER: EPS_FILTER_MIN=EPS_FILTER*MIN_FILTER | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 1.00000000E+00 |
| MIN_HESSIAN_SHIFT {Real} | |
| Minimal eigenvalue shift for the Hessian in the Newton iteration. Useful for small band gap systems (0.5-1.0 recommended). | |
| This keyword cannot be repeated and it expects precisely one real. | |
| Default value: 0.00000000E+00 |
| N_BCH_HISTORY {Integer} | |
| Number of stored matrices in the Baker-Campbell-Hausdorff series. Reduces the BCH evaluation during line search but can be memory intense. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
| Default value: 7 |
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