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 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.
Quick Start
Advanced
- Advanced Installation Options
- Running SCF
- Basis Set and Pseudopotentials
- ABACUS Pseudopotential-Numerical atomic orbital Square (APNS) project
- Geometry Optimization
- Molecular Dynamics
- Accelerate Performance
- Electronic Properties and Outputs
- Interfaces to Other Softwares
- Detailed Introduction of the Input Files
Citing ABACUS
Developing Team
Community
- 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