This repository is designed for studying and testing some classes from the ABACUS software. It provides a platform for learning the implementation details and functionality of ABACUS components.
ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of pseudopotentials to describe the interactions between nuclear ions and valence electrons.
The main ABACUS repository is available at: https://github.com/deepmodeling/abacus-develop
In the source/source_base/ directory, CMake is used for compilation. This method allows you to compile all code together.
For each functionality, you can also compile separately by:
- Entering the corresponding
testdirectory - Running the
compile.shscript to compile - Modifying the
main.cppfile in each test directory to practice using the classes
