howto:cdft
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howto:cdft [2018/01/10 06:39] – [CDFT in summary] nholmber | howto:cdft [2018/07/24 05:38] – Update to CP2K 6.1 nholmber | ||
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Settings for the CDFT SCF loop are controlled by the input section [[inp> | Settings for the CDFT SCF loop are controlled by the input section [[inp> | ||
+ | |||
+ | <note important> | ||
<code cp2k> | <code cp2k> | ||
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! Optimizer step size | ! Optimizer step size | ||
STEP_SIZE -1.0 | STEP_SIZE -1.0 | ||
- | ! Line search settings | + | |
- | MAX_LS 5 | + | ! Remove section for CP2K version 5.1 (keywords are unchanged) |
- | CONTINUE_LS | + | & |
- | FACTOR_LS 0.5 | + | |
- | ! Finite difference settings for calculation of Jacobian matrix | + | MAX_LS 5 |
- | JACOBIAN_STEP 1.0E-2 | + | CONTINUE_LS |
- | JACOBIAN_FREQ 1 1 | + | FACTOR_LS 0.5 |
- | JACOBIAN_TYPE FD1 | + | ! Finite difference settings for calculation of Jacobian matrix |
- | JACOBIAN_RESTART FALSE | + | JACOBIAN_STEP 1.0E-2 |
+ | JACOBIAN_FREQ 1 1 | ||
+ | JACOBIAN_TYPE FD1 | ||
+ | JACOBIAN_RESTART FALSE | ||
+ | &END CDFT_OPT | ||
&END OUTER_SCF | &END OUTER_SCF | ||
&END CDFT | &END CDFT | ||
Line 114: | Line 120: | ||
</ | </ | ||
- | The structure of this input section is quite straightforward. The keyword [[inp> | + | The structure of this input section is quite straightforward. The keyword [[inp> |
Above, for instance, the Jacobian is explicitly calculated every CDFT SCF iteration and MD step by perturbing each constraint Lagragian using a first order forward difference stencil with a step size of $10^{-2}$. The Newton step size is optimized with backtracking line search using the update formula $\alpha_n = 0.5*\alpha_{n-1}$ for a maximum of 5 steps as long as the CDFT constraint error decreases. | Above, for instance, the Jacobian is explicitly calculated every CDFT SCF iteration and MD step by perturbing each constraint Lagragian using a first order forward difference stencil with a step size of $10^{-2}$. The Newton step size is optimized with backtracking line search using the update formula $\alpha_n = 0.5*\alpha_{n-1}$ for a maximum of 5 steps as long as the CDFT constraint error decreases. |
howto/cdft.txt · Last modified: 2024/01/03 13:20 by oschuett