# Alphabetical list of topics¶

## A¶

- Abipy: How to use the Abipy python package
- APPA: How to use the APPA post-processing tool for the analysis of molecular dynamics output files (trajectories)
- Artificial: How to perform some artificial modifications of the physics
- AtomManipulator: How to manipulate atoms and groups of atoms to generate the set of atomic positions
- AtomTypes: How to specify the types of atoms that form the system

## B¶

- Bader: How to perform a Bader analysis
- Band2eps: How to plot phonon band structures
- Berry: How to compute the polarisation and take into account a finite homogeneous electric field
- BandOcc: How to to specify bands and occupation numbers, for metals or insulators
- BoundingProcess: How to bound a model in multibinit
- BSE: How to perform a Bethe-Salpeter calculation of neutral excitation energies and dielectric function

## C¶

- ConstrainedPol: How to optimize the geometry under constrained polarization
- Control: How to control the flow of ABINIT
- Coulomb: How to treat adequately the Coulomb interaction, especially in charged cells,
- CrossingBarriers: How to calculate crossing barriers
- CRPA: How to calculate the effective Coulomb interaction
- crystal: How to to specify a crystal, with atomic positions and symmetries

## D¶

- DFT+U: How to perform a DFT+U calculation
- DeltaSCF: How to to perform a Δ-SCF calculation of neutral excitations
- DensityPotential: How to analyze the densities and potentials
- Dev: How to modify ABINIT behaviour for developers
- DFPT: How to generically perform DFPT calculations
- DMFT: How to perform a DMFT calculation
- DynamicsMultibinit: How to perform a molecular dynamics calculation with Multibinit

## E¶

- EffectiveMass: How to perform an effective mass calculation
- EFG: How to calculate electric fields gradients and Mossbauer Fermi contact interaction
- Elastic: How to compute elastic, piezoelectric and internal strain tensors from DFPT
- ElPhonInt: How to compute the matrix elements of the electron-phonon interaction
- ElPhonTransport: How to compute transport properties that are determined by the electron-phonon interaction (electrical resistivity, superconductivity, thermal conductivity)
- ElecDOS: How to generate the electronic DOS and related topics
- ElecBandStructure: How to generate the electronic band structure related topics

## F¶

- FileFormats: How to manage file formats, and the interfacing with other applications outside of the ABINIT organisation
- FitProcess: How to fit the anharmonic part of a model in multibinit
- ForcesStresses: How to to tune the computation of forces and stresses
- FrequencyMeshMBPT: How to define frequency meshes (on the imaginary and real axes) for MBPT calculations

## G¶

- GeoConstraints: How to constrain the geometry of the system in geometry optimization, molecular dynamics or searches
- GeoOpt: How to perform a geometry optimization
- Git: How to use git with Abinit
- GSintroduction: How to build an input file for a ground state calculation
- GW: How to perform a GW calculation, including self-consistency
- GWls: How to perform a GW- Lanczos-Sternheimer calculation

## H¶

- Hybrids: How to use hybrid functionals

## K¶

- k-points: How to set parameters related to the electronic wavevectors (k-points)

## L¶

- LatticeModel: How to fit build a lattice model in Multibinit
- LDAminushalf: How to perform a LDA-½ calculation
- LOTF: How to use the Learn-of-the-flight feature

## M¶

- MagField: How to take into account an external magnetic field
- MagMom: How to perform calculation with constrained atomic magnetic moments
- MolecularDynamics: How to perform a molecular dynamics calculation
- Macroave: How to perform macroscopic averages of the densities and potentials
- multidtset: How to set parameters for a multi dataset calculation

## N¶

- nonlinear: How to compute Raman intensity, and the related electro-optic coefficients

## O¶

- Optic: How to compute linear and non-linear optical properties in the independent-particle approximation
- Output: How to tune the output of computed quantities

## P¶

- parallelism: How to set parameters for a parallel calculation
- PAW: How to set parameters for a PAW calculation
- PIMD: How to perform a PIMD calculation
- Planewaves: How to perform numerically precise calculations with planewaves or projector- augmented waves and pseudopotentials
- Phonons: How to compute phonon frequencies and modes, IR and Raman spectra, Born effective charges, IR reflectivity …
- PhononBands: How to compute phonon bands, density of states, interatomic force constants, sound velocity …
- PhononWidth: How to compute the linewidth (or lifetime) of phonons, due to the electron-phonon interaction
- PortabilityNonRegression: How to check for regressions.
- positron: How to set parameters for a calculation with a positron in the system.
- printing: How to print some useful quantities
- PseudosPAW: How to master the use of norm-conserving pseudopotentials and PAW atomic data, and their consequences

## Q¶

- q-points: How to set parameters related to the phonon wavevectors (q-points) in DFPT calculations

## R¶

- RandStopPow: How to perform random stopping power calculation
- Recursion: How to perform orbital-free calculations
- RPACorrEn: How to calculate the RPA correlation energy

## S¶

- SCFControl: How to control the SCF cycle
- SCFAlgorithms: How to select the SCF algorithm
- SelfEnergy: How to compute the electronic self-energy (due to electron-electron interaction)
- SmartSymm: How to use the symetry information to build the system from the irreducible part of the primitive cell
- spinpolarisation: How to set parameters for a spin-polarized calculation
- STM: How to obtain a Scanning Tunneling Microscopy map
- Susceptibility: How compute the frequency-dependent susceptibility matrix, and related screened interaction matrix, and inverse dielectric marix

## T¶

- TDDFT: How to perform time-dependent density-functional theory calculations of neutral excitation energies
- Tdep: How to perform a Tdep calculation
- TDepES: To to calculate the temperature dependence of the electronic structure
- Temperature: How to compute vibrational free energy, entropy, specific heat, thermal expansion, as well as atomic temperature factors
- TransPath: How to calculate transition paths
- TuningSpeed: How to tune the speed and memory usage

## U¶

## V¶

- vdw: How to use Van der Waals functionals
- Verification: How to become convinced that results are numerically correct

## W¶

- Wannier: How to perform Wannier functions calculation
- Wavelets: How to perform calculations on a wavelet basis

## X¶

- xc: How to set parameters related to the exchange and correlation functionals