DOCUMENTATION

User Guide

• 1. README
  • 1.1. Components
  • 1.2. Basic installation
  • 1.3. Reference
  • 1.4. Introductory material
  • 1.5. Release information
  • 1.6. Acknowledgment
• 2. Compilation and installation
  • 2.1. Compiling and running on a local computer
    • 2.1.1. Install dependencies and setup environment
    • 2.1.2. Clone repository
    • 2.1.3. For CPU-only system
    • 2.1.4. For an Nvidia-GPU system (with NVCC 11.x)
    • 2.1.5. Specific computers
    • 2.1.6. Manually setting utilization of multiple GPU with MPI
    • 2.1.7. Installing GCC for CUDA
    • 2.1.8. Mac OS 14
    • 2.1.9. Recover from Nvidia device error
  • 2.2. Compiling INQ on Supercomputing Clusters
    • 2.2.1. Compiling on Perlmutter at NERSC
    • 2.2.2. Compiling on LBNL Generic Linux Supercluster
    • 2.2.3. Compiling on Frontera at TACC (FHJ, 9/26/22)
    • 2.2.4. ALCF Polaris
    • 2.2.5. LLNL Sierra/Lassen
    • 2.2.6. LLNL Tioga (AMD)
    • 2.2.7. OLCF Frontier (AMD)
    • 2.2.8. NERSC Perlmutter (NVIDIA)
    • 2.2.9. Quartz
  • 2.3. Compiling Parallel (MPI) HDF5 for INQ
  • 2.4. CMake
  • 2.5. BOOST
    • 2.5.1. Install BOOST libraries
    • 2.5.2. Install BOOST
• 3. Theory
  • 3.1. Total energy
  • 3.2. Pseudopotential application
  • 3.3. k-points
  • 3.4. Hartree-Fock with k-points
  • 3.5. Electric fields and gauges
  • 3.6. Coordinates
    • 3.6.1. Mini cell circumscribing a sphere
  • 3.7. Preconditioner
  • 3.8. Exact factorization
    • 3.8.1. Nuclear EOM
    • 3.8.2. Electronic equation of motion
  • 3.9. Self-consistency acceleration
  • 3.10. Magnetization
• 4. Interface
  • 4.1. The ‘cell’ command
  • 4.2. The ‘clear’ command
  • 4.3. The ‘electrons’ command
  • 4.4. The ‘ground-state’ command
  • 4.5. The ‘history’ command
  • 4.6. The ‘ions’ command
  • 4.7. The ‘kpoints’ command
  • 4.8. The ‘perturbations’ command
  • 4.9. The ‘real-time’ command
  • 4.10. Results
  • 4.11. The ‘results ground-state’ command
  • 4.12. The ‘results real-time’ command
  • 4.13. The ‘run’ command
  • 4.14. The ‘species’ command
  • 4.15. The ‘spectrum’ command
  • 4.16. The ‘status’ command
  • 4.17. The ‘theory’ command
  • 4.18. Units in inq
  • 4.19. The ‘util’ command
• 5. Tutorial (Shell and Python)
  • 5.1. Nitrogen molecule
    • 5.1.1. Setting up the run directory
    • 5.1.2. Defining the simulation parameters
    • 5.1.3. Running the simulation
    • 5.1.4. Querying the ground-state results
    • 5.1.5. Changing the ion positions
    • 5.1.6. Scripting: the potential energy surface of N2
  • 5.2. Benzene optical absorption spectrum
    • 5.2.1. Simulation parameters
    • 5.2.2. Ground state calculation
    • 5.2.3. First time propagation, finding the optimal time-step
    • 5.2.4. Adding a perturbation
    • 5.2.5. Defining the observables
    • 5.2.6. Run the propagation
    • 5.2.7. Analyzing the results and obtaining the spectrum
• 6. Tutorial (C++)
  • 6.1. Nitrogen molecule
    • 6.1.1. Header
    • 6.1.2. Electronic system
    • 6.1.3. Single point energy calculation
    • 6.1.4. Potential energy surface
    • 6.1.5. Finding the minimum energy (advanced)
  • 6.2. Hydrogen fluoride molecule
    • 6.2.1. Partial charges
    • 6.2.2. Hartee-Fock
    • 6.2.3. Parallelization
  • 6.3. Benzene optical absorption spectrum
    • 6.3.1. First time propagation, finding the optimal time-step
    • 6.3.2. Adding a perturbation and observables
  • 6.4. Electronic stopping
    • 6.4.1. Aluminum supercell
    • 6.4.2. Adding a proton
    • 6.4.3. Ground state calculation
    • 6.4.4. Time propagation
    • 6.4.5. Results
• 7. Developers Guide
  • 7.1. Repository
  • 7.2. Coding
  • 7.3. Debugging code

Reference

• inq::magnitude
  • inq::magnitude::energy
  • inq::magnitude::length
  • inq::magnitude::time
• inq::systems
  • inq::systems::cell
  • inq::systems::electrons
  • inq::systems::ions