kirk0830

### Reminder - [ ] Have you linked an issue with this pull request? - [ ] Have you added adequate unit tests and/or case tests for your pull request?...

### Describe the Code Quality Issue ## Top-down viewpoint In ABACUS, there are high dimensional data organized in various ways, such as raw pointers (and nested), std::vector's (and nested), ct::Tensor,...

Rename output files to let their names more user-friendly

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### Background Present files output: ``` running_*.scf // log of job OLD1_SPIN_CHG.cube // not very clear NOW_SPIN_CHG.cube // seems the spin distribution of the latest state STRU_READIN_ADJUST.cif // seems the...

Test: the management of integrated test executables `sum_ENV_H2`, `sum_ENV_H2_cube`, ... is a little bit strange

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### Describe the Testing Issue Those executables would generate after compiling with flag `DBUILD_TESTING=1`, but `.gitignore` does not know they are files generated for integrated test, so each time these...

### Describe the Testing Issue In ABACUS there are may modules calculate on data and those calculations usually have clear physical meaning and analytical reference. For example the most general...

Note: theoretical framework of COHP may have strong basis set dependence

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### Details COHP is actually a Mulliken population analysis-like way decomposing DOS: $E^{\mathrm{band}}=\sum_{n\mathbf{k}}{w\left( \mathbf{k}\right)f_{n\mathbf{k}}\epsilon_{n\mathbf{k}}}=\sum_{\mathbf{k}}{w\left( \mathbf{k}\right)}\int_{-\infty}^{\epsilon_F}{\mathrm{d}\epsilon\sum_n{f_{n\mathbf{k}}\epsilon_{n\mathbf{k}}\delta \left( \epsilon _{n\mathbf{k}}-\epsilon \right)}}$ rewritten the eigenenergy as: $\epsilon_{n\mathbf{k}}=\sum_{Ii,Jj}{c_{Ii,n}^{*}\left(\mathbf{k} \right)H_{Ii,Ji}\left(\mathbf{k}\right) c_{Jj,n}\left(\mathbf{k}\right)}$ Band energy is then...

### Describe the Testing Issue see draft PR #3855, the addition of unittests on newly implemented functions should not cause crashes of old unittests, present failure might result from sharing...

### Details I am checking code correctness of upcoming new psi initializer, while checking dimension of initialized psi, I find the GlobalV::NLOCAL is, (1+3+5)*natom, it is because when it is...

Refactor&Feature: a new module Representation will be added for representation transform

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### Describe the Code Quality Issue # Overview This issue describes a refactor task and provides possibility on general representation transform for future need. - Feature On the need of...

### Describe the bug see issue #4695 My latest comment shows the case: https://github.com/deepmodeling/abacus-develop/issues/4695#issuecomment-2262732380 ### Expected behavior _No response_ ### To Reproduce _No response_ ### Environment _No response_ ### Additional...