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636. By Miguel Pruneda on 2017-09-29

A few changes in delrho, and related subroutines

635. By Miguel Pruneda on 2017-09-05

Added delrhokp, to compute delrho with parallelization over k-points

634. By Alberto Garcia on 2017-09-04

Fix OpenMP issues and refactor some code in LR section

* The LinRes code would not work correctly with OpenMP.
  This has been fixed.

* Some extra optimizations, and modifications for code
  and output clarity, have been applied to the LinRes
  code.

(Thanks to Nick Papior)

633. By Alberto Garcia on 2017-08-31

MaX-R2 release

632. By Alberto Garcia on 2017-08-30

Added documentation for the BN_Linres test. Update main README

631. By Alberto Garcia on 2017-08-29

Incorporation of linear-response functionality

SIESTA now includes an implementation of the Density Functional
Perturbation Theory (DFPT). The present implementation of DFPT was
coded with the aim of calculating the vibrational properties of
clusters and solids via the Force Constant matrix (FC), i.e. the
second derivatives of the energy with respect to atomic displacements.

This implementation is based on the old LINRES module by
J. M. Pruneda, J. Junquera and P. Ordejon for the SIESTA-0.12 version
(J. M. Pruneda, PhD. Thesis, Universidad de Oviedo (2002)). For the
calculation of the FC matrix, a standard SIESTA run is performed in
order to calculate the unperturbed density matrix. Once the system
reaches the self-consistent solution, the LINRES method is called.

The density matrix is calculated using DFPT for each perturbed atom
(external loop over the perturbed atoms) and the contributions to the
second energy derivative are added. It is important to note that the
calculated perturbed density matrix for each perturbed atom is
independent of the rest, but it is currently not possible to run
LINRES with more than one MPI process. Once the atom loop ends, the FC
matrix is written to a file that can be processed to extract phonon
frequencies and vectors.

An example can be found in Tests/BN_Linres.

630. By Nick Papior on 2017-08-29

Merged 4.1 r748-756

629. By Nick Papior on 2017-08-22

Merged CheSS branch

Added developments by Stephan Mohr.

The full capability of CheSS is added to enable the CheSS solver.
For more information about the CheSS solver we refer to the manual
of SIESTA or the CheSS development page:
  https://launchpad.net/chess

I have tested the merge after building CheSS and linking.
Also I have checked some of the other tests with no change.

628. By Nick Papior on 2017-08-07

Merged 4.1 r747

627. By Nick Papior on 2017-08-07

Merged 4.1 r739-746