Version:
git info: 0.95
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)
Running test jobs
Compiling and running on Frontier
2.2.4. ALCF Polaris
2.2.5. LLNL Sierra/Lassen
Environment
Configuration
Build, Install and Test
Open a shell in a node
Running interactively
2.2.6. LLNL Tioga (AMD)
2.2.7. OLCF Frontier (AMD)
2.2.8. NERSC Perlmutter (NVIDIA)
2.2.9. Quartz
Environment
Configuration
Build, Install and Test
Open a shell in a node
Running interactively
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
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