External Libraries

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The following tables contains a list of required, optional, and removed external libraries used by Octopus.

List of required external libraries (in alphabetical order).
Name Purpose In external_libs/ Included by Revision where included Status in octopus License Supported version Notes
BLAS Array operations No Present at the creation Present at the creation Stable Free
bpdn Compressed sensing Yes
FFTW-3 Perform FFTs No
GSL Many different things No Miguel, apparently Present by 6aec565 Stable GPL-3 1.9 or later
ISF Poisson solver Yes
LAPACK Linear algebra No Present at the creation Present at the creation Stable Modified BSD
Libxc Evaluation of xc functionals No -- -- Stable LGPL 2.0-2.1
qshep interpolation Yes
spglib Calculation of symmetries in solids Yes
libyaml I/O operations for LibISF Yes Joseba
List of optional external libraries that expand the capabilities of Octopus (in alphabetical order).
Name Purpose In external_libs/ Requires [1] Required by [2] Included by Revision where included Status in octopus License Supported version Notes
ARPACK non-Hermitian solvers for complex scaling No BLAS PARPACK Ask
BerkeleyGW Output for BerkeleyGW No None None David b2ba5e8 Experimental BSD 1.0, 1.1
clBLAS Array operations No OpenCL OpenCL
clFFT Perform FFTs No OpenCL OpenCL
ELPA No BLAS, LAPACK, MPI, ScaLAPACK/BLACS None Xavier
ETSF IO output format No NetCDF None
FEAST non-Hermitian solvers for complex scaling No BLAS, LAPACK no Ask
FortranCL OpenCL Fortran interface Yes OpenCL OpenCL Xavier (originally part of Octopus) -- Stable LGPL 0.1
gdlib Simulation box from image No None None Miguel 41a1343 Stable BSD-type 2 --
libISF Poisson solver Yes None None Joseba -- Experimental GPL 1.7.6 Uses Fortran 2003 features.
libvdwxc van der Waals functionals No None None Ask 77ffedf Experimental GPL (no stable version yet)
METIS Mesh partitioning Yes ParMETIS MPI Micael/Joseba -- Stable Apache License, Version 2.0 5.1.0
MPI Execution in parallel No Metis None
NetCDF output format No None ETSF_IO
nfft Perform nonequispaced FFTs
NLOPT Nonlinear optimization No None None Alberto
OpenCL GPU calculations No FortranCL, clFFT, clBLAS FortranCL, clFFT, clBLAS
papi profiling No None None Xavier
PARPACK non-Hermitian solvers for complex scaling No ARPACK, BLAS, MPI None Ask
PFFT Perform FFTs in parallel No FFTW, MPI None
pnfft Perform nonequispaced FFTs in parallel
poke Solve Poisson's equation No  ? None Xavier
pspio I/O of pseudopotentials No None None Micael Experimental LGPL
ScaLAPACK/BLACS Array operations and linear algebra in parallel No BLAS, LAPACK, MPI ELPA Joseba
ParMETIS Mesh partitioning in parallel No MPI, METIS None Micael/Joseba -- Stable Proprietary (free for research) 4.0.3
SPARSKIT linear solvers for propagators No None None
List of external libraries not longer used by Octopus (in alphabetical order).
Name Purpose In external_libs/ Included by Revision where included Revision where removed License Supported version Notes
bader Yes
newuoa Optimization in optimal control Yes Alberto 172b7fa e5cf35f Uses archaic F77 features.
  1. This column indicates what other optional libraries are required to use a given optional library.
  2. This column indicates what other optional libraries require a given optional library.