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ABACUS Documentation
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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.

.. toctree::
   :maxdepth: 2
   :caption: Quick Start

   quick_start/easy_install
   quick_start/hands_on
   quick_start/input
   quick_start/output

.. toctree::
   :maxdepth: 2
   :caption: Advanced

   advanced/install
   advanced/scf/index
   advanced/pp_orb
   advanced/opt
   advanced/md
   advanced/acceleration/index
   advanced/elec_properties/index
   advanced/interface/index
   advanced/input_files/index

.. toctree::
   :maxdepth: 2
   :caption: Citing ABACUS

   CITATIONS

.. toctree::
   :maxdepth: 2
   :caption: Developing Team

   DevelopingTeam

.. toctree::
   :maxdepth: 2
   :caption: Community

   community/contribution_guide
   CONTRIBUTING
   community/cicd.md

.. toctree::
   :glob:
   :titlesonly:

   community/faq