wqzhou

### Background Current ABACUS allocates Psi for all k-points at the same time, namely `npw*nks_ibz*nbands`. ### Describe the solution you'd like Can we provide a mode, where ABACUS performs calculations...

Feature: Restricted Molecular Dynamics Simulation

3

### Background Can ABACUS perform Molecular Dynamics Simulation under certain restrictions? ### Describe the solution you'd like please support it. ### Task list only for developers - [ ] Notice...

Feature: how can ABACUS perform metadynamics?

1

### Background Can we perform a metadynamics calculation based on ABACUS? I understand there is no home-built one in ABACUS. Can we calculate it with the help of LAMMPS? ###...

### Details Call for a doc to introduce the fixed-potential method ### Have you read the online manual http://abacus.deepmodeling.com/en/latest/ - [X] Yes, I have read the online manual. ### Task...

### Background Wavefunctions is a key physical quality in electronic calculations. Current ABACUS can output it in text-format by `out_wfc_pw`, `out_wfc_lcao` and `out_wfc_r`. Taken precision and efficiency into considerations, binary...