build:optpkgs
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build:optpkgs [2016/04/20 17:58] – [Wannier90] Yann Pouillon | build:optpkgs [2017/05/23 12:20] – Matthieu Verstraete | ||
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===== AtomPAW ===== | ===== AtomPAW ===== | ||
- | xxx | + | AtomPAW is a generation library for PAW atomic data sets (like pseudopotentials). It is the reference package to generate datasets for ABINIT, but several others can be used as well. |
You can download AtomPAW from its [[http:// | You can download AtomPAW from its [[http:// | ||
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===== BigDFT ===== | ===== BigDFT ===== | ||
- | xxx | + | 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 [[http:// | You can download BigDFT from its [[http:// | ||
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===== GSL ===== | ===== GSL ===== | ||
- | xxx | + | GSL is the GNU Scientific Library, and implements many mathematical algorithms, optimization, |
You can download the GSL from the [[http:// | You can download the GSL from the [[http:// | ||
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===== Levmar ===== | ===== Levmar ===== | ||
- | xxx | + | Levmar is a library implementing the Levenberg-Marquardt optimization algorithm, which ABINIT can call and use. |
You can download Levmar from its [[http:// | You can download Levmar from its [[http:// | ||
Our [[build: | Our [[build: | ||
- | |||
- | ===== Libpspio ===== | ||
- | |||
- | xxx | ||
- | |||
- | You can download Libpspio from its [[https:// | ||
- | |||
- | Our [[build: | ||
===== LibXC ===== | ===== LibXC ===== | ||
- | xxx | + | LibXC is a library implementing almost all known exchange correlation functionals. It is almost a strict requirement for abinit usage - you gain access to many xc approximations, |
You can download LibXC from its [[http:// | You can download LibXC from its [[http:// | ||
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===== NetCDF ===== | ===== NetCDF ===== | ||
- | xxx | + | NetCDF is a binary portable file format used for many outputs of abinit. It is strongly recommended to use it for portability, |
You can download NetCDF from its [[http:// | You can download NetCDF from its [[http:// | ||
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===== PAPI ===== | ===== PAPI ===== | ||
- | xxx | + | PAPI is a library for instruction counting and profiling, to know where your code is spending time. |
You can download PAPI from its [[http:// | You can download PAPI from its [[http:// | ||
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===== PSML ===== | ===== PSML ===== | ||
- | xxx | + | 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 [[https:// | You can download PSML from its [[https:// | ||
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===== TRIQS ===== | ===== TRIQS ===== | ||
- | xxx | + | TRIQS is a library for the quantum Monte Carlo solution of a quantum correlated impurity problem (within DMFT). |
You can download TRIQS from its [[https:// | You can download TRIQS from its [[https:// | ||
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===== Wannier90 ===== | ===== Wannier90 ===== | ||
- | xxx | + | 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: | You can download Wannier90 from: | ||
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===== YAML ===== | ===== YAML ===== | ||
- | xxx | + | 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 [[http:// | You can download YAML from the [[http:// | ||
Our [[build: | Our [[build: | ||
+ | |||
+ | ===== 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 [[https:// | ||
+ | |||
+ | Our [[build: | ||
+ |
build/optpkgs.txt · Last modified: 2020/08/10 12:22 by Xavier Gonze