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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
<herd>sci-physics</herd>
<longdescription lang="en">
ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and nuclei
(molecules and periodic solids) within Density Functional Theory (DFT), using
pseudopotentials and a planewave basis. ABINIT also includes options to optimize
the geometry according to the DFT forces and stresses, or to perform molecular
dynamics simulations using these forces, or to generate dynamical matrices,
Born effective charges, and dielectric tensors. Excited states can be computed
within the Time-Dependent Density Functional Theory (for molecules), or within
Many-Body Perturbation Theory (the GW approximation). In addition to the main
ABINIT code, different utility programs are provided.
</longdescription>
<use>
<flag name="atompaw">Enable support for atompaw, a Projector Augmented Waves atomic data generator</flag>
</use>
<use>
<flag name="bigdft">Enable support for BigDFT, DFT package using wavelet basis set</flag>
</use>
<use>
<flag name="cuda">Enable support for nVidia CUDA</flag>
</use>
<use>
<flag name="cuda-double">
Enable support for double precision nVidia CUDA
</flag>
</use>
<use>
<flag name="etsf_io">
Enable support for reading and writing the European Theoretical
Spectroscopy facility (ETSF) file format.
</flag>
</use>
<use>
<flag name="fftw-threads">
Use the threaded (openMP or pthreads) version of <pkg>sci-libs/fftw</pkg>
</flag>
</use>
<use>
<flag name="fftw-mpi">
Use the MPI version of <pkg>sci-libs/fftw</pkg> (always with either openMP or pthreads too)
</flag>
</use>
<use>
<flag name="fox">Enable support for FoX Fortran XML library</flag>
</use>
<use>
<flag name="levmar">
Enable support for <pkg>sci-libs/levmar</pkg>,
the Levenberg-Marquardt least-squares optimisation
</flag>
</use>
<use>
<flag name="libabinit">
Build the libabinit used by <pkg>sci-libs/bigdft</pkg>
(usage not tested yet, circular dependency not resolved)
</flag>
</use>
<use>
<flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag>
</use>
<use>
<flag name="lotf">Activate the Learn on The Fly method (LOTF) for Molecular Dynamics</flag>
</use>
<use>
<flag name="scalapack">
Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing
</flag>
</use>
<use>
<flag name="scripts">Install helper scripts, mostly Python</flag>
</use>
<use>
<flag name="vdwxc">
Activate van der Waals exchange-correlation correction. Since 7.4.0
no longer optional
</flag>
</use>
<use>
<flag name="wannier">
Enable support for wannier90, a maximally localized Wannier functions (MLWFs) calculator
</flag>
</use>
</pkgmetadata>
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