mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
9a70c98248
A brief description of the charge self-consistency scripts is added.
27 lines
991 B
ReStructuredText
27 lines
991 B
ReStructuredText
Code Structure
|
|
##############
|
|
|
|
.. toctree::
|
|
|
|
vaspio
|
|
plotools
|
|
converter
|
|
charge_selfcons
|
|
|
|
The program consists of three main parts:
|
|
* :doc:`Import of data from VASP files </vaspio>`
|
|
* Processing of projectors according to an input config-file
|
|
* Conversion of the DFT data to TRIQS h5-file
|
|
|
|
Import of data from VASP files is implemented in `vaspio.py`. The data
|
|
is read from VASP files and then stored in objects in raw format
|
|
(i.e. practically no processing is done at this stage).
|
|
These objects are then combined into a dictionary which can be easily
|
|
passed to other routines.
|
|
|
|
The basic workflow is prescribed as follows:
|
|
* raw data is read from VASP files and passed to the main part
|
|
* in the main part the input config-file is read and the projectors are selected and process accordingly
|
|
* the processed data is stored into output text-files
|
|
* when the TRIQS-converter is requested the data is read from text-files and written into a h5-file in an appropriate format
|