Siesta

lp:~albertog/siesta/4.1-scf-first

Created by Alberto Garcia and last modified
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Owner:
Alberto Garcia
Project:
Siesta
Status:
Merged

Recent revisions

1093. By Alberto Garcia

Longer explanation in manual. Change in warning

1092. By Nick Papior

Updated makefiles in Src and Util folders

1091. By Nick Papior

Merged fix on 4.1-scf

1090. By Nick Papior

Update of tools for NC/SOC wave-function-related analysis

* NC and SOC diagonalizations can now write wavefunctions (spinors) to a .WFSX
  file. (Bands, COOP, selected k-points. See manual)

* Analysis:

 — COOP/mprop, COOP/fat(bands): They can now process spinors. There is
 currently no extra filtering by spin component.

 — COOP/spin_texture.f90: New program to generate spin-texture from
 wavefunctions, after code from Roberto Robles.

 — Denchar: The program is now aware of NC/SOC wavefunctions. It works
            in streaming mode, and individual wfs can be selected.
            See Util/Denchar/Src/README for some caveats and further
            ideas. STS functionality moved to the STM directory.

 — STM: Major restructuring. See Util/STM/README.md

  — The plstm program has many more features and is the main
  post-processor for STM info. Type ‘plstm -h'

  — The 'stm' program in STM/ol-stm (also known as ‘wfs2ldos’) can
    work in both “normal” and “projection” mode. It now generates a
    single ‘Siesta grid-style file’ that can be later processed by
    ‘plstm’. It can currently generate STS information on a complete
    plane, and even on a set of planes.

It is expected that the tools will be refined and extended in the
near future, as more experience is gained.

Caveats:

  The 'diagk_file' and diagkp routines cannot write wavefunctions in the WFSX format.

1089. By Nick Papior

Minor performance improvements in atmfuncs

atmfuncs:
 There were 3 global variables which was accessed by nearly
 all routines/functions in the module.
 This meant that it was not thread safe.
 I have moved these variables into the functions that use
 them. This should make many of them thread safe.

 There are still two functions which are *not* thread safe:
   - phiatm (calls rlylm)
   - all_phi (calls rlylm)

 all_phi has changed interface to get the correct size passed
 for the maximum arrays. This helps the compiler with
 optimizations for the loops. I have also added an explicit
 unroll call which should help for low optimizations.
 (Note, I have done a test which shows that explicit
 size passing in arguments is ~ 3 times faster than
 using assumed shape arrays).

All routines calling all_phi has been updated with the extra
argument.

spher_harm: Manual unrolling of loop.

Tested this with SOC_Pt2_xx (direct-phi) and found no differences
in numerics.

1088. By Nick Papior

Merged r594-596, fixed cell transpose in socket

1087. By Nick Papior

Changed default of DM-bulk to true for non-bias calculations

This should stabilize a bit the SCF cycles.

1086. By Nick Papior

Added NEGF energy calculations and print-out

A minor addition to calculate NEGF-part energies.
This means that we now only calculate energies from atoms
in the density matrix elements that are updated which depends
on the options of the electrodes.
This energy calculation is *still* wrong, but it at least removes
elements that are not part of transiesta (and in particular
buffer atoms which *could* really fuck up energies).

Added a comment on energies for the documentation to let people
know that energies are not to be trusted.

All energies lives in m_energies and are prefixed with NEGF_ for clarity.

1085. By Nick Papior

Debugging DHSCF now also prints the DRho values used for poisson

1084. By Nick Papior

Allowed Broyden prime-weight specification in mixing scheme

Also added checks to ensure that weights are [0;1]

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