mirror of
https://github.com/triqs/dft_tools
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819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
26 lines
972 B
ReStructuredText
26 lines
972 B
ReStructuredText
Code Structure
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.. toctree::
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vaspio
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plotools
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converter
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The program consists of three main parts:
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* :doc:`Import of data from VASP files </vaspio>`
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* Processing of projectors according to an input config-file
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* Conversion of the DFT data to TRIQS h5-file
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Import of data from VASP files is implemented in `vaspio.py`. The data
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is read from VASP files and then stored in objects in raw format
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(i.e. practically no processing is done at this stage).
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These objects are then combined into a dictionary which can be easily
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passed to other routines.
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The basic workflow is prescribed as follows:
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* raw data is read from VASP files and passed to the main part
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* in the main part the input config-file is read and the projectors are selected and process accordingly
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* the processed data is stored into output text-files
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* when the TRIQS-converter is requested the data is read from text-files and written into a h5-file in an appropriate format
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