Add support for aiida-quantumespress-hp

[superstar54]

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 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 Feature DFT+U  #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