How deepmodeling/abacus-develop works
ABACUS is a DFT-based electronic-structure package supporting plane-wave and numerical atomic-orbital bases, pseudopotentials, geometry optimization, molecular dynamics, and advanced functionals and corrections. The principal workflow is to launch a calculation, interpret its atomic structure and settings, construct a basis, solve the electronic state, and produce results. The graph also captures documented capabilities and the Python and interoperability surfaces visible in the tree. The sampled runtime excerpts confirm the executable entry point and selected specialized components; several central solver links are based on the documented product workflow, not inspected implementation calls.
Main entry points: source_main Calculation Driver · source Electronic Solver · source_basis Basis Construction · main.cpp ABACUS Entry
Components 21
Calculation Runtime
- ABACUS Entry
source/source_main/main.cpp - Calculation Driver
source/source_main - Structure And Inputs
source/source_cell/read_stru.cpp - Calculation Results
source/source_base/output.cpp
Electronic Structure
- Basis Construction
source/source_basis - Plane-Wave Basis
source/source_basis/module_pw/pw_basis.cpp - Atomic-Orbital Basis
source/source_basis/module_ao/orb_atomic.cpp - Electronic Solver
source - SCF Iteration
python/pyabacus/src/ModuleESolver/components/scf_controller_lcao.hpp
Simulation Capabilities
- Geometry Optimization
source - Ab-Initio Dynamics
source - DFT Functionals
source - Advanced Corrections
source - Orbital-Free KEDF
source/source_pw/module_ofdft/kedf_manager.cpp - Time-Dependent Fields
source/source_estate/module_pot/td_field_manager.cpp
Python And Interfaces
- Python Bindings
python/pyabacus/src/pyabacus - ASE Interface
interfaces/ASE_interface/abacuslite/core.py - Wannier90 Interface
interfaces/Wannier90_interface/abacusw90/interface.py - Plotting Tools
tools/02_postprocessing/plot-tools/abacus_plot/main.py - ShengBTE Conversion
interfaces/ShengBTE_interface
Other components
- Calculation User
Connections 21
- Calculation User → ABACUS Entry: starts calculation
- ABACUS Entry → Calculation Driver: calls init
- Calculation Driver → Structure And Inputs: reads structure
- Calculation Driver → Basis Construction: prepares calculation
- Basis Construction → Plane-Wave Basis: constructs
- Basis Construction → Atomic-Orbital Basis: constructs
- Calculation Driver → Electronic Solver: runs electronic solve
- Electronic Solver → SCF Iteration: iterates state
- Calculation Driver → Calculation Results: writes results
- Electronic Solver → DFT Functionals: evaluates
- Electronic Solver → Advanced Corrections: applies
- Electronic Solver → Orbital-Free KEDF: uses when selected
- Electronic Solver → Time-Dependent Fields: uses for field runs
- Calculation Driver → Geometry Optimization: supports optimization
- Calculation Driver → Ab-Initio Dynamics: supports dynamics
- Calculation User → Python Bindings: uses Python API
- Python Bindings → SCF Iteration: controls LCAO SCF
- Calculation User → ASE Interface: runs through ASE
- Calculation User → Wannier90 Interface: uses interface
- Calculation User → ShengBTE Conversion: converts data
- Calculation Results → Plotting Tools: plots results