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.
|
- ↑ This column indicates what other optional libraries are required to use a given optional library.
- ↑ This column indicates what other optional libraries require a given optional library.
