lp:~nickpapior/siesta/esm

Created by Nick Papior on 2017-10-08 and last modified on 2017-10-08
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Branch information

Owner:
Nick Papior
Project:
Siesta
Status:
Development

Recent revisions

515. By Nick Papior on 2016-06-07

When using ESM a citation is added

514. By Nick Papior on 2016-06-07

Updated ESM code for better readability

- Only cosmetic changes

513. By Nick Papior on 2016-06-07

Added inital ESM patch for 4.0-b2

- Through correspondance with:
  Minoru Otani, Yoshinari Takimoto and Osamu Sugino
  the ESM model has been fully included in siesta.

512. By Nick Papior on 2016-06-06

Fixed OpenMP statement in mixer

- The default clause is not applicable to
  lone workshare constructs

511. By Nick Papior on 2016-06-05

Fixed makefile for tbtrans

- The diagon changed routine name

510. By Nick Papior on 2016-06-05

Redid all tests using r509

- r509 introduced the default DM.MixSCF1 .true.
  which in many cases improves on the convengence.

- r509 also re-implemented the mixing routines which
  is one reason for the increased stability in the convergence.

- All tests have been checked and they are deemed correct.

509. By Nick Papior on 2016-06-04

Merge of ts-scf branch (BIG MERGE)

- Fully re-implemented transiesta
  * N-terminal support in transiesta
  * Added different mechanisms for integration control of the
    contours in transiesta
  * Made the convergence of transiesta much better.
    This is accommodated by better handling of the Hartree potential.
  * Different ways of handling charge-reductions in SCF is enabled
  * All electrodes have settings _per electrode_ for full customization
  * Greatly reduced memory usage
  * Does not use xij as phases, enables skewed axis
  * Implemented MUMPS method for inversion
  * Implemented LAPACK for inversion
  * Implemented BTD method for inversion (extremely fast)
  * Implemented two different ways of calculation Gf.G.Gf MM
  * 12 different weighting schemes are available
  * Many different pivoting routines available
  * OpenMP threaded
  * Start directly from transiesta enabled
  * Temperature gradients as non-equilibrium a possibility

- tbtrans fully reimplemented
  * EXTREME SCALE version (BTD-only)
    - Memory consumption _only_ dependent on "device" region
  * N-electrode support
  * region projections for transmission through "eigenstates"
  * Custom change of the self-energies
  * Enabled tight-binding using MPI-parallelised tbtrans (easily)
  * k -> k' transmissions
  * Interpolation of bias Hamiltonians
  * Bond-currents
  * DOS and bulk transmission for electrodes
  * Gf-DOS/spectral-DOS for device region

- Special considerations for siesta
  * New and more robust mixing schemes (Pulay/Pulay-GR/Broyden)
  * Constraints are verbose and many new ways of using constraints exists
  * Added complete NetCDF4 file format for siesta (parallel IO)
  * LUA scripting for MD simulations
    - can also be used for regular constraints
  * Threading for a few routines in siesta
  * Phonon calculations now produces TSHS files more conveniently
  * Enabled gate-calculations (also for transiesta)
    - Charge gate
    - Hartree gate
  * Extended class objects for reference counting objects
  * Allowed fdf-flags on the command line:
     -fdf <flag>:<value>[:<unit>]
    only possible for non-blocks.
  * Changed default DM.MixSCF1 to .true.
    In many cases this is preferred, especially for restarts.
  * Will die if there are more processors than orbitals

- Utilities
  * All make-files are now made to enable parallel builds
    - this makes compilation *MUCH* faster:
       make -j4
      will compile using 4 cores.
  * Grimme utility
    - easy creation of FDF block for Grimme parameters
      Enables one to read an FDF file and print out the correct
      quantites
  * SpPivot, pivot sparsity pattern using several different routines
  * TS/** different utilities related to transiesta

- All tests have been re-runned and checked against trunk

508. By Nick Papior on 2016-06-01

Merged in spin-orbit coupling code from Ramon

- All tests have been runned to check consistency

- This merge includes the full re-implementation
  of the spin-orbit coupling code implemented by
     Ramon Cuadrado

- This merge also contains a fix for non-collinear
  GGA-XC.
  The fix corrects issues for calculations with vanishing density
  at certain grid points.

507. By Nick Papior on 2016-05-31

Updated reference tests

- All tests have been re-runned.

- The graphite_vdw_df test has been added more steps
  to actually make it converge.

506. By Nick Papior on 2016-05-30

Fixes lp:1587060

Fixes bug about de-allocation tracking (not per see a bug)

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