Setting up DIRAC¶
- Installation: Requirements | Linux, Unix, Mac | Windows | Expert options | System administrators
- Math libraries: Detection and linking | MKL environment variables
- MPI: Forwarding environment variables
- 64-bit integer support: Do I need it? | Math libraries | 64-bit OpenMPI | Troubleshooting
- Testing: Running the test set
- Example installations and run scripts: HPC cluster (Strasbourg)
- pam script: Setting the scratch directory | Alternative MPI launcher and passing arguments for it | String replacement
Updates and patches¶
First steps in DIRAC territory¶
- Getting started: First calculation
- Molecule input formats: mol format | xyz format | ecp input | Troubleshooting
- Basis sets: General information | Howto uncontract basis sets
- Troubleshooting: Known problems | Memory problems
Reference manual¶
Tutorials and walkthrus¶
- Basis sets: Basis sets for relativistic calculations | Augmenting basis sets
- SCF start guess : Atomic start | Extended Hückel start |
- Restarting and multi-step jobs: SCF | X2C | Coupled Cluster restart | DFCOEF and DFPCMO | Troubleshooting
- 2-component Hamiltonians: X2C and local X2C | Molecular mean-field X2C | Selecting a 2-component Hamiltonian other than X2C | Case study
- Relativistic effective core potentials: Getting started
- Nonrelativistic limit: Reproducing nonrelativistic results
- DFT: TDDFT | BSSE | CAM functional | Troubleshooting
- Frozen orbitals: Frozen orbitals
- Long-range WFT/short-range DFT: General
- Property calculations: Calculation of NMR shieldings using simple magnetic balance | An introduction to complex reponse | Magnetizabilities with London Atomic Orbitals | Dipole moment and polarizability of open-shell molecule | Calculation of nuclear spin-rotation constants
- X-ray spectroscopy: Core ionization in the CO and N2 molecules | Core electron excitations and ionization in water at the HF and DFT levels
- Spectroscopy: Electronic excitations using the POLPRP module | Full scope application: Excitation spectrum of an osmium complex
- Analysis: Projection analysis
- Visualization: General overview | Orbital densities | Magnetizability density | Molecular electrostatic potential | Radial distributions
- Open-shell SCF: Basics | Nb atom | Np atom
- Coupled-Cluster: The high spin oxygen molecule | Coupled Cluster memory count | Hybrid-parallel run
- Case studies: W atom | Ir(16+) cation | CmF molecule | MnO6 system | UF6 molecule | UF6(-) anion | UO6(-6) anion | LuF3 molecule
- ADC: Triatomic molecule | Atom
- ECP: First calculation | Correlation calculations
- Polarizable continuum model: Basics | Hartree-Fock and DFT calculations in solution with the polarizable continuum model | Calculation of polarizabilities in solution: response theory approach
- Polarizable embedding (PE) model: PE-HF calculations on micro-solvated H2O | PE-TDDFT calculations on micro-solvated H2O
- Frozen density embedding (FDE): NMR shieldings in Frozen Density Embedding (FDE) scheme with London atomic orbitals (LAOs)
- Davidson corrections for relCI (LUCITA and KRCI): +Q corrections
- Utility programs: TWOFIT | VIBCAL | CFREAD | LABREAD
- Python interface with OpenFermion: Openfermion-Dirac
- Outdated tutorials (need update): DIRRCI | GOSCIP | LUCITA | MOLTRA | MP2 | Open shells
Developers¶
- Code review: Code review workflow
- Releasing: Release preparation | Beta testing | Where to commit after the release is out
- Programming: Rules | How to add new tests | How to add/move/remove sources | runtest_dirac.py | Input parsing | Git submodules | Nightly tests | Dirac on Windows | Profiling | Debugging | History | Further development | Good Fortran 90 practices | FAQ
- Basis sets: Testing basis sets in DIRAC
- Moving code between machines: Transfering uncommitted code
- Notes: DFCOEF | Screening | 64bit integers | Numerical constants | XML | Static linking | Problems with lapack’s DSYEVR | How this documentation works