ABACUS Documentation
ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is an open-source computer code package based on density functional theory (DFT). The package utilizes both plane wave and numerical atomic basis sets with the usage of norm-conserving pseudopotentials to describe the interactions between nuclear ions and valence electrons. ABACUS supports LDA, GGA, meta-GGA, and hybrid functionals. Apart from single-point calculations, the package allows geometry optimizations and ab-initio molecular dynamics with various ensembles. The package also provides a variety of advanced functionalities for simulating materials, including the DFT+U, VdW corrections, and implicit solvation model, etc. In addition, ABACUS strives to provide a general infrastructure to facilitate the developments and applications of novel machine-learning-assisted DFT methods (DeePKS, DP-GEN, DeepH, etc.) in molecular and material simulations.
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Citing ABACUS
Developing Team
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- ABACUS Contribution Guide
- Contributing to ABACUS
- Table of Contents
- Got a question?
- Structure of the package
- Submitting an Issue
- Comment style for documentation
- Code formatting style
- Adding a unit test
- Running unit tests
- Adding an integrate test
- Debugging the codes
- Adding a new building component
- Generating code coverage report
- Submitting a Pull Request
- Commit message guidelines
- Lists of continuous integration (CI) actions