abacus-develop

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### Linked Issue Partially Fix #4117 Due to the type difference, the HR data of tddft correction term must be added independently to get a correct HR matrix. I modified...

ESROAMER

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

denghuilu

### 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...

dyzheng

Feature: compute module_gint by GPU

3

### Linked Issue fix #3809, fix #3424, fix #3426, fix #3430 ### Unit Tests and/or Case Tests for my changes - Unit tests have been added for "spherical harmonics" and...

dzzz2001

### Linked Issue Fix #4113 ### Unit Tests and/or Case Tests for my changes - A unit test is added for reading upf100 uspp files.

YuLiu98

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 ###...

dyzheng

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

jinzx10

Ultrasoft pseudopotential from GBRV not available

2

### Describe the bug When ABACUS runs cell-relax with an ultrasoft pseudopotential (USPP) from GBRV, it stops and yields "Ultra Soft Pseudopotential not available yet." I'm not sure it's because...

FurinaWai77

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

kirk0830

Loading equivariant DeePKS model and carry out SCF calculations

wenfei-li