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add naming convention to the README file

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q-posev 2021-06-25 13:32:02 +02:00
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README.md
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@ -46,6 +46,24 @@ TREX library fo efficient I/O.
7. `sudo make install`
## Naming convention
The primary TREXIO API is composed of the following functions:
- `trexio_open`
- `trexio_write_[group]_[variable]`
- `trexio_read_[group]_[variable]`
- `trexio_has_[group]_[variable]`
- `trexio_close`
where `[group]` and `[variable]` substitutions correspond to the contents of the `trex.json` configuration file (for more details, see the corresponding [documentation](https://trex-coe.github.io/trexio/trex.html) page).
For example, consider the `coord` variable (array), which belongs to the `nucleus` group. The TREXIO user can write or read it using `trexio_write_nucleus_coord` or `trexio_read_nucleus_coord` functions, respectively.
Note: the `[variable]` names have to be unique only within the corresponding parent `[group]`.
There is no naming conflict when, for example, `num` variable exists both in the `nucleus` group (i.e. the number of nuclei) and in the `mo` group (i.e. the number of molecular orbitals).
These quantities can be accessed using the corresponding `trexio_[has|read|write]_nucleus_num` and `trexio_[has|read|write]_mo_num`, respectively.
## Tutorial
**TODO**