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461. By Alberto Garcia on 2016-07-25

Sync to trunk-531

460. By Alberto Garcia on 2016-07-21

Updated manual

Note that ELPA code is embedded in the Siesta distribution for now.
Eventually, Siesta should link to an external pre-compiled ELPA library.

459. By Alberto Garcia on 2016-07-21

Sync to trunk-525

458. By Alberto Garcia on 2016-05-27

Sync with trunk-503

Update NOTICE.txt to include a mention of ELPA.

457. By Alberto Garcia on 2015-10-09

Sync to trunk-479

456. By Alberto Garcia on 2015-10-01

Sync to trunk-478. Added MRRR example

* Added Tests/sih-mrrr

455. By Alberto Garcia on 2014-01-19

Added real solver based on the MRRR method in Scalapack.

This method allows to compute only a subset of eigenpairs.

First version with query for sizing of work arrays.
It could probably be optimized for memory in Z, since
only a subset of eigenvectors is dealt with.

Set the option with

 Diag.MRRR T

and specify number of eigenstates to compute by

NumberOfEigenstates N

(A. Garcia)

added:
  Src/rdiag_mrrr.F
modified:
  Src/Makefile
  Src/diagg.F

454. By Alberto Garcia on 2014-01-17

Ported ELPA interface to trunk

The version interfaced is that nicknamed 'ELPA_2011.12'.
So far there is only functionality for real matrices.

added:
  Docs/ELPA.CHANGES
  Src/Sys/macosx-gfortran-openmpi.make
  Src/elpa1.f90
  Src/elpa2.f90
  Src/elpa2_kernels.f90
  Src/rdiag_elpa.F
modified:
  Src/Makefile
  Src/diagg.F

453. By Alberto Garcia on 2014-01-16

Added a simple ps-->inp converter for ATOM

This program is useful when the INP file is no longer available.

It has a few limitations: note in particular that it cannot possibly
reconstruct the partial core radius.

(A. Garcia)

added:
  Pseudo/atom/Util/Ps2Inp/
  Pseudo/atom/Util/Ps2Inp/die.F
  Pseudo/atom/Util/Ps2Inp/flib_spline.f90
  Pseudo/atom/Util/Ps2Inp/make_ps_input.f90
  Pseudo/atom/Util/Ps2Inp/pseudopotential.f

452. By Nick Papior Andersen on 2014-01-15

Fixed a wrong threshold for the bias for transiesta runs

* Due to a programming error, at low bias the Voltage was considered
  to be too low at 0.1 V instead of at 10^(-4) V.

modified:
  Src/m_ts_options.F90