aiidalab / aiidalab/aiidalab-qe

Add support for aiida-quantumespress-hp

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#639 0 commentaires 0 réactions 1 personne assignée Réclamée par @superstar54 Voir sur GitHub
enhancement
Langage dominant
Python
Étoiles
33
Forks
25
Merge moyen
6 h 7 min
PR mergées (30 j)
8

Description

`aidia-quantumespresso-hp` is another important feature to add. It can calculate the Hubbard `U` and `V` automatically. For the moment, we can add it as a plugin. But in the long term, we should think a new design for the main workflow, so that, the `quantumespresso-hp` can run before all other plugins, after getting the `U` and `V` values, and then pass them to the other plugins.

Note, for the moment, the [aiida-quantumespresso-hp](https://github.com/aiidateam/aiida-quantumespresso-hp) is a private repository.

In order to make hp run in QEApp, we need:
- [ ] add `hp` code in the `setup_code`.
- [ ] input the initial U and V values. Thus, we need to improve #577 to include the `V`.
- [ ] Update the core workchain, so that plugin can can use the scf_folder

## Result

### Q1
I got Hubbard card
```
HUBBARD ortho-atomic
V Co-3d Co-3d 1 1 6.4242
V Co-3d O-2p 1 11 0.6044
V Co-3d O-2p 1 22 0.605
```
Does the order matter?.e.g., `Co-3d O-2p` vs `O-2p Co-3d`.
what does these number means? What should I show in the result?

### Q2
When setting Hubbard parameters
```
Co 3d 6
O 2p 0
C 2p 0
```
Is there any difference if I set `0` for O, or not set it? Same question for V.

### To be discussed
which repository should the plugin go?
- aiidalab-qe
- aiidalab-qe-plugin
- aiida-quantumespresso-hp
-

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