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build:optpkgs

Optional packages

Overview

The following list includes plugin libraries which abinit can use to add features (DMFT, Wannier functions…) and interoperability (other pseudopotential formats…). They are listed in alphabetical order, not by order of importance. Several are available as fallbacks for abinit: see the options of the configure script for more details, and some links below on installation procedures.

AtomPAW

AtomPAW is a generation library for PAW atomic data sets (like pseudopotentials) created by Prof Nathalie Holzwarth and developed in close collaboration with the ABINIT team. It is the reference package to generate datasets for ABINIT, but several others can be used as well.

You can download AtomPAW from its Wake Forest University project page.

Our Installing AtomPAW page will give you useful instructions to install AtomPAW properly and make it work with Abinit.

Please note that AtomPAW depends on linear algebra and LibXC, which must be installed before.

Useful tip
AtomPAW is not necessary to build Abinit but will let you execute more test cases from the test suite and create your own PAW datasets.

BigDFT

BigDFT is a DFT code, solving the Kohn Sham equations in a Wavelet basis set. It is adapted for large systems with multiresolution and many nice features (PAW, fancy Poisson solvers, QM/MM…). BigDFT is interfaced with and can be called from ABINIT, to exploit some features of the latter.

You can download BigDFT from its Home page.

Our Installing BigDFT page will give you useful instructions to install BigDFT properly and make it work with Abinit.

Please note that BigDFT requires linear algebra and also depends on ETSF_IO and LibXC, which must be installed before.

ETSF_IO

ETSF_IO is a Fortran library allowing the platform-independent storage and exchange of electronic-structure data. It is of great interest to restart a calculation on a different computer, as well as to perform multi-step calculations involving other software projects. Thanks to ETSF_IO, Abinit can for instance calculate the ground-state properties of a system and provide input data for a GW calculation with Yambo.

You can download ETSF_IO from:

Our Installing ETSF_IO page will give you useful instructions to install ETSF_IO properly and make it work with Abinit.

Please note that ETSF_IO depends on NetCDF, which must be installed before.

GSL

GSL is the GNU Scientific Library, and implements many mathematical algorithms, optimization, minimization etc… Some of these features can be used by ABINIT if GSL is linked at make time.

You can download the GSL from the GNU website or your nearest mirror.

Our Installing GSL page will give you useful instructions to install the GSL properly and make it work with Abinit.

Levmar

Levmar is a library implementing the Levenberg-Marquardt optimization algorithm, which ABINIT can call and use.

You can download Levmar from its FORTH-ICS page.

Our Installing Levmar page will give you useful instructions to install Levmar properly and make it work with Abinit.

Libpspio

Libpspio is a library for interchange (input and output) of different pseudopotential file formats. It supports a number of them for many different codes.

You can download Libpspio from its Launchpad project page and soon from its ESL wiki page.

Our Installing Libpspio page will give you useful instructions to install Libpspio properly and make it work with Abinit.

PAPI

PAPI is a library for instruction counting and profiling, to know where your code is spending time.

You can download PAPI from its University of Tennessee page.

Our Installing PAPI page will give you useful instructions to install PAPI properly and make it work with Abinit.

PSML

PSML is a library pseudopotential file format in XML, with a corresponding library. PSML is supported by a number of codes, in particular ABINIT and SIESTA, to have inter-operable DFT calculations with different features.

You can download PSML from its Launchpad project page.

Our Installing PSML page will give you useful instructions to install PSML properly and make it work with Abinit.

TRIQS

TRIQS is a library for the quantum Monte Carlo solution of a quantum correlated impurity problem (within DMFT).

You can download TRIQS from its CNRS page.

Our Installing TRIQS page will give you useful instructions to install TRIQS properly and make it work with Abinit.

Wannier90

Wannier90 implements the maximally localized Wannier Function scheme from Marzari and Vanderbilt. It allows interpolation and post-processing of many electronic quantities, and is interfaced with most modern DFT codes.

You can download Wannier90 from:

Our Installing Wannier90 page will give you useful instructions to install Wannier90 properly and make it work with Abinit.

Please note that Wannier90 requires linear algebra, which must be installed before.

Warning!
The pristine version of Wannier90 has some bugs and must be patched to work with Abinit. If you decide to use it, please download our patches from the Installing Wannier90 page.

YAML

YAML is a human readable yet easy to parse file format, for some input and output files of ABINIT.

You can download YAML from the PyYAML repository.

Our Installing YAML page will give you useful instructions to install YAML properly and make it work with Abinit.

build/optpkgs.txt · Last modified: 2017/05/25 10:26 by Matthieu Verstraete