Hongxu Ren

Feature: Add PEXSI Support for Gamma Only LCAO Calculation

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### Reminder - [x] Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable) ### What's changed? -...

Tests building doesn't build when ELPA version is 2023.05.001-1

3

### Describe the Testing Issue In `module_hsolver/my_elpa.h`, ``` c++ // ELPA only provides a C interface header, causing inconsistence of complex // between C99 (e.g. double complex) and C++11 (std::complex)....

Unoccupied state energy mismatches with q-e results when using PBE functionals in LibXC in PW basis

6

### Describe the bug When using LibXC for planewave basis, ABACUS and quantum espresso give similar total energies, but different unoccupied state energies, which is shown as below: **State energies:**...

- [ ] **Refactors related to HsolverLCAO** See #4767 for details. Temporarily we can just add a pointer mark "*" and the program will run (fixes new issues in #4750),...