Setting up DIRAC¶
Installation: Requirements | Linux, Unix, Mac | Windows | Expert options | System administrators
Math libraries: Detection and linking | MKL 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
Data storage: Extracting data from the checkpoint file
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: xamfX2C: 2e picture change corrections for the X2C Hamiltonian | 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 | Calculation of molecular rotational g-tensors | Calculation of parity-violation contribution to 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 | X-ray absorption spectroscopy beyond the electric-dipole approximation
Spectroscopy: Excitation energies at the SCF-level | Electronic excitations using the POLPRP module | Full scope application: Excitation spectrum of an osmium complex
Analysis: Projection analysis | Localization of orbitals
Visualization: General overview | Orbital densities | Magnetizability density | Molecular electrostatic potential | Radial distributions
Open-shell SCF: Basics | Converging atoms
Coupled-Cluster: The high spin oxygen molecule | Coupled Cluster memory count | Hybrid-parallel run
Case studies: Ir(16+) cation | CmF molecule | MnO6 system | UF6 molecule | UF6(-) anion | UO6(-6) anion | LuF3 molecule
ADC: Triatomic molecule | Atom
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
Python interface with OpenFermion: Openfermion-Dirac
Outdated tutorials (need update): DIRRCI | GOSCIP | LUCITA | MOLTRA | MP2 | Open shells
Exercises¶
Development¶
Public and private repositories: Working with multiple remotes | Contributing changes
Code review: Code review workflow
Releasing: Release preparation | Patch 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
Data schema and the CHECKPOINT file: How data is organized on the checkpoint file
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