howto:cdft
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howto:cdft [2018/01/09 16:33] – [Example: Electronic coupling of Zn cation dimer] nholmber | howto:cdft [2018/11/01 08:45] – [Using the CDFT module] nholmber | ||
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\begin{equation} | \begin{equation} | ||
- | \vec\lambda_n = \vec\lambda_{n-1} - \alpha \mathbf{J}_n^{-1}[\vec c(\vec\lambda_n)-\vec c(\vec\lambda_n)] | + | \vec\lambda_n = \vec\lambda_{n-1} - \alpha \mathbf{J}_n^{-1}\vec c(\vec\lambda_{n-1}) |
\end{equation} | \end{equation} | ||
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===== Using the CDFT module ===== | ===== Using the CDFT module ===== | ||
- | The input sections | + | The input section |
==== Defining CDFT SCF parameters | ==== Defining CDFT SCF parameters | ||
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 | ||
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</ | </ | ||
- | 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