kirk0830

Bug: atomic position in charge density Gaussian cube file is not written correctly

1

### Describe the bug Just run the example/lcao_Si2 with `out_chg 1`, open the SPIN1_CHG.cube, you can find:  This is definitely not an expected result. ### Expected behavior _No response_...

### Details For any development, benchmarking is usually needed. However, there are plenty of functions left un-recorded, so the analysis on performance hotspot may be biased. To proceed, I suggest...

Test: our CICD auto test workflow does not work fully as expected

4

### Describe the Testing Issue see Action: https://github.com/deepmodeling/abacus-develop/actions/runs/9412701654/job/25928061867?pr=4324 The cell_parallel_kpoints_test also failed but in the summary it was like: ``` 99% tests passed, 1 tests failed out of 296 Total...

### Describe the bug clang-tidy gives following warning: ``` Potential leak of memory pointed to by 'ctot'C/C++clang-analyzer-cplusplus.NewDeleteLeaks read_wfc_nao.cpp(98, 9): Assuming 'DRANK' is not equal to 0: read_wfc_nao.cpp(98, 5): Taking false...

### Describe the bug please see action https://github.com/deepmodeling/abacus-develop/actions/runs/11089849200/job/30811481597, there are several tests failed: ``` Warning: NG] 2 test cases out of 1499 failed. 1: 102_PW_PINT_UKS 1: 392_NO_GO_LR_HF 1: 1: [ERROR...

Request: further refactor the cube file i/o functions

1

### Describe the Code Quality Issue in PR #5109, the functions read/write cube file have been refactored partially, in which the trilinear interpolation functions has been moved out, this is...

Question: remove the check on `dft_functional` attribute in pseudopotentials?

2

### Background For some pseudopotentials, the PBE functional will be written as "SLA-PW-PBX-PBC" instead of simply PBE. The pseudopotential converted from CP2K will have value "DFT" for this attribute. ###...

### Describe the bug ## Test case 260_NO_DJ_PK_PU_SO ### On process id asan.95394 ```bash ================================================================= ==95394==ERROR: LeakSanitizer: detected memory leaks Direct leak of 165888 byte(s) in 1 object(s) allocated from:...

Bug: undefined behavior found in 286_NO_KP_CR_HSE integrated test case

8

### Describe the bug in the integrated tests of PR#5023, the case 286_NO_KP_CR_HSE accidentally failed. However, there is no change on relevant codes. In the latest commit this problem disappears,...

Discussion: numerical error of functions recip2real&real2recip and MPI scatter&gather

1

### Describe the Code Quality Issue Recently @QuantumMisaka finds there is a case that ABACUS cannot restart SCF well (I mean ABACUS cannot get SCF convergence within only 1 SCF...