howto:cdft
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howto:cdft [2018/01/09 16:30] – [Structure of input file] nholmber | howto:cdft [2018/01/10 06:39] – [CDFT in summary] 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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The converged CDFT states are used as input for the mixed CDFT calculation. The calculation does not take long to run as a result. The mixed CDFT input file uses template files to keep the input tidy, as was discussed in the previous section. Find and study the corresponding section in the '' | The converged CDFT states are used as input for the mixed CDFT calculation. The calculation does not take long to run as a result. The mixed CDFT input file uses template files to keep the input tidy, as was discussed in the previous section. Find and study the corresponding section in the '' | ||
- | A number of files are generated by the mixed CDFT calculation. The main output from the calculation can be found in file the '' | + | A number of files are generated by the mixed CDFT calculation. The main output from the calculation can be found in the file '' |
< | < | ||
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</ | </ | ||
- | Other files created during the execution are related to the individual CDFT states. The '' | + | Other files created during the execution are related to the individual CDFT states. The '' |
howto/cdft.txt · Last modified: 2024/01/03 13:20 by oschuett