Low-performance, hard-to-use quantum chemistry C++ code, currently in its very early stage and only supports closed-shell HF, LDA and GGA calculation.
The code is designed to be input-file-free (or use .json file to pass tasks in future), users should use this code as third-party library and incorporate it into computational tasks and use corresponding APIs.
- xtensor (header only)
- libint-2.11.2
- libxc-7.0.0
- (optional but strongly recommended) intel mkl and intel icpx compiler (version 2025.3).
source /path/to/intel/oneapi/setvars.sh
./worker.sh
cd install/bin/
./segfault /path/to/mol.xyz /path/to/gbs [X_id C_id]see main.cc
This project welcomes (and urgently needs) contributions of any kinds, include but not not limited to adding new features, performance optimization, bug fixing, docs update, etc.