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Density Functional Approaches

ABINITGNU7/OpenMPIhttps://www.abinit.org/

ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's functions (GW and DMFT) .
ABINIT can calculate molecules, nanostructures and solids with any chemical composition, and comes with several complete and robust tables of atomic potentials.

Code Block
languagebash
module load lapack
module load blas
module load abinit

Linear Algebra Operations

LAPACK http://www.netlib.org/lapack/LAPACK is written in Fortran 90 and provides routines for solving systems of simultaneous linear equations, least-squares solutions of linear systems of equations, eigenvalue problems, and singular value problems. 
Code Block
languagebash
module load lapack
SCALAPACKGNU7/OpenMPIhttp://www.netlib.org/scalapack/

ScaLAPACK is a library of high-performance linear algebra routines for parallel distributed memory machines. ScaLAPACK solves dense and banded linear systems, least squares problems, eigenvalue problems, and singular value problems.

ScaLAPACK is built with the GNU7/OPENMPI toolchain.

Code Block
languagebash
module load scalapack

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BLAShttp://netlib.org/blas/The BLAS (Basic Linear Algebra Subprograms) are routines that provide standard building blocks for performing basic vector and matrix operations.
(OpenBLAS is also available... see above)
Code Block
languagebash
module load blas

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