I have the data-HR and data-SR, I need an rR file without scf calculation

iduygnay commented 5 months ago

Background

rR is the output when I turn on "out_mat_r" tag. b6f443f71a7d3f630f2a2357042d787

Describe the solution you'd like

Is it possible to get the rR matrix without scf calculation?

Task list only for developers

[ ] Notice possible changes of behavior
[ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

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Notice any changes of core modules (Reminder only for developers)

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Additional Context

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Task list for Issue attackers (only for developers)

[ ] Review and understand the proposed feature and its importance.
[ ] Research on the existing solutions and relevant research articles/resources.
[ ] Discuss with the team to evaluate the feasibility of implementing the feature.
[ ] Create a design document outlining the proposed solution and implementation details.
[ ] Get feedback from the team on the design document.
[ ] Develop the feature following the agreed design.
[ ] Write unit tests and integration tests for the feature.
[ ] Update the documentation to include the new feature.
[ ] Perform code review and address any issues.
[ ] Merge the feature into the main branch.
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iduygnay commented 5 months ago

In detail, now I have the data-HR and data-SR, I need an rR file without scf calculation, and the number of R should be the same as the HR and SR I provided. data-SR-sparse_SPIN0.zip

iduygnay commented 5 months ago

data-HR-sparse_SPIN0.zip

dyzheng commented 5 months ago

You can wait for the merging of PR#4084 and try to set "calculation nscf" with "out_mat_r".

Or you can set "calculation scf" with "scf_nmax 1" and "out_mat_r" in current version.

iduygnay commented 5 months ago

rR.zip This is the rR I got with the calculation you mentioned above. But pyatb reported that the shape is different from the SR or HR. I offered the SR and HR files above. Can you check the shape of them? I think the main issue is the number of R. If you check the shapes for them are the same, I will contact with pyatb developers.

iduygnay commented 5 months ago

This could be solved by pyatb developers. Thanks!

iduygnay commented 4 months ago

I found that for the large system, it always goes to oom for scf calculation or I have to wait a long time for wfc initialization. But the only thing I want to get is the rR matrix. Is there any suggestion to get this matrix without a large memory? Or can it be quick?

I also tried nscf calculation, but I don't have the charge or wfc files, tho it can not give me the rR matrix.

mohanchen commented 11 hours ago

We will try to have a better solution to this feature.

deepmodeling / abacus-develop