Siesta max-r2

Second release, month 24 deliverable

Milestone information

Project:
Siesta
Series:
max-releases
Version:
max-r2
Released:
2017-08-31  
Registrant:
Alberto Garcia
Release registered:
2017-08-31
Active:
No. Drivers cannot target bugs and blueprints to this milestone.  

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File Description Downloads
download icon siesta-MaX-R2-pl2.tgz (md5, sig) Updated release tarball 28
last downloaded 38 weeks ago
download icon siesta-MaX-R2.tgz (md5, sig) Code, documentation, and examples 41
last downloaded 6 weeks ago
Total downloads: 69

Release notes 

Updated (pl2) release corrects some issues with the OpenMP parallelization

*** New features

 - Added the updated LinRes module to compute the force-constant
   matrix by using Density-Functional Perturbation Theory.

 - Added the CheSS solver as a new solution method. This is
   a linear scaling solver which calculates the density matrix and the
   energy density matrix.

 - Added the Cold-smearing method as another option to enhance the convergence
   for metallic systems.

 - TDDFT implemented by R. Ullah via older code from
   D. Sanchez-Portal.

 - Refactoring of the diagonalization subsystem: more choice of
   methods and performance and memory-use improvements.

 - Enhanced control of quantum engine operations through an
   embedded Lua interpreter

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