lp:~albertog/siesta/4.1-wfs

Created by Alberto Garcia on 2019-02-14 and last modified on 2019-03-18
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Owner:
Alberto Garcia
Project:
Siesta
Status:
Development

Recent revisions

1086. By Alberto Garcia on 2019-03-18

Update Util/WFS

1085. By Alberto Garcia on 2019-03-02

Upgrade Util/WFS/readwfx

More options to filter output, by band number or energy.

(+ small fix to Eig2DOS 'emin' initialization)

1084. By Alberto Garcia on 2019-02-27

Keep backwards compatibility for curve output.

See Util/COOP/UnitsAndMeaningOfCurves.txt

No factors of two are included for spin-less curves, but
extra columns are added for easier comparisons.

1083. By Alberto Garcia on 2019-02-27

Sync to 4.1

1082. By Alberto Garcia on 2019-02-27

Add bi2se3_sql test for spin texture

1081. By Alberto Garcia on 2019-02-27

Update comments in spin_texture

1080. By Alberto Garcia on 2019-02-27

New program Util/COOP/spin_texture. Extend wfs list for spinor case

* An off-line calculator of spin-texture, based on code from Roberto
  Robles, is now in Util/COOP/spin_texture.f90.

* Pass a properly doubled maximum number of bands to
  wavefunction-writing routines in the spinor case.

1079. By Alberto Garcia on 2019-02-26

Update dm_creator

* Include support for full spinors.
* Remove DOS and E_fermi calculation support.

1078. By Alberto Garcia on 2019-02-25

Update Eig2DOS for NC/SOC case

* Routine 'ioeig' now prints 'nspin' (1, 2, or 4) in the header
  of the EIG file. This is needed to signal the NC/SOC case to Eig2DOS,
  but it might confuse older versions of the utility if they are used
  with new files.

* Eig2DOS deals correctly with the NC/SOC case.

1077. By Alberto Garcia on 2019-02-24

Update diag2g for wfs output. mprop handles more species names

* mprop would choke if an species name was of the form 'Si_surf'.
  It would try to interpret 'surf' as a shell specification, and
  fail.

* Update diag2g for wave-function output.

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