dyzheng

### Describe the bug In esolver_ks_pw.cpp: ``` this->kspw_psi = GlobalV::device_flag == "gpu" || GlobalV::precision_flag == "single" ? new psi::Psi(this->psi[0]) : reinterpret_cast(this->psi); ``` the constructor of Psi used the function of...

Refactor: use less memory to calculate stress in pw base

4

I have refactored stress code structure in this PR. In case Mg16Al16, the memory cost of stress calculation from 16752 MB to 194 MB. ### Linked Issue Fix #3714 ###...

### Details TDDFT method is implemented in ABACUS since X version, I want to get documentation or notebook to learn how to use it. ### Have you read FAQ on...

### Details Such as generating INPUT files, or analyzing the ABACUS output by VASP-kit. ### Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html - [X] Yes, I have read...

`out_mat_dh` will lead to different result with MPI-1core with MPI-4core

2

### Describe the bug [207_NO_KP_OH_nscf.zip](https://github.com/deepmodeling/abacus-develop/files/15231935/207_NO_KP_OH_nscf.zip) Result files of `data-dHRx-sparse_SPIN0.csr` and `data-dHRy-sparse_SPIN0.csr` and `data-dHRz-sparse_SPIN0.csr` should not change with different MPI cores ### Expected behavior _No response_ ### To Reproduce _No response_...

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

Question: the second parameter for `out_mat_hs` and the use of `out_ndigits`

1

### Details https://github.com/deepmodeling/abacus-develop/blob/develop/tests/integrate/207_NO_KP_OH/INPUT#L28 https://github.com/deepmodeling/abacus-develop/blob/develop/tests/integrate/207_NO_KP_OH/INPUT#L30 ``` out_mat_hs 1 5 ks_solver scalapack_gvx out_ndigits 5 ``` 1. I want to know if the second parameter of `out_mat_hs` is different with `out_ndigits`, what will...

Fix: calculate energy density matrix using 0.5(S^-1HD + DHS^-1)

1

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

### 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 bug DONE(1.11466 SEC) : INIT BASIS ------------------------------------------- SELF-CONSISTENT : ------------------------------------------- START CHARGE : atomic DONE(1.21536 SEC) : INIT SCF * * * * * * Leave SCF...