lp:~nickpapior/siesta/4.1-wfs

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Merged into lp:~albertog/siesta/4.1-wfs at revision 1116

Alberto Garcia: Approve on 2019-08-15

Diff: 813 lines (+196/-188)

6 files modified

Src/Makefile (+1/-1)
Src/bands.F (+25/-29)
Src/print_spin.F90 (+51/-58)
Src/siesta_analysis.F (+96/-73)
Src/writewave.F (+22/-26)
version.info (+1/-1)

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1116. By Nick Papior on 2019-08-08

Implemented tSpin in bands/writewave and fixed a few output options

Using tSpin cleans up a bit some of the *magic* variables used
here and there. Actually the use of tSpin suggests that we need
a new variable in tSpin to clarify whether it is NCol .or. SO
which could help in certain places.

The output files are now a bit weird when comparing format
for NC.
- ioeig uses no_u * 2, 1
- bands uses no_u, 4 for WFS file
- bands uses no_u * 2, 1 for .bands
- wwave uses no_u, 4 for WFSX

It is not clear to me why they are different, and/or
if they *should* be different.
I would prefer if we can use the same convention all-over.
This may require changes all-around.

I don't have any preference. Probably I would prefer:

   no_u, spin%H

which clarifies exactly which type of calculation it was.
This is probably opposite of my previous perception.

Also, I have cleaned up print_spin which did lots of
duplicate work for SO calculations.

1115. By Alberto Garcia on 2019-06-20

Sync to 4.1-1074

1114. By Alberto Garcia on 2019-06-20

Update contributors. Fix typo in Denchar manual

1113. By Alberto Garcia on 2019-06-19

Some cosmetic changes

1112. By Alberto Garcia on 2019-06-17

Pass wf-blocksize explicitly to 'writew'

In order to abstract its functionality, the effective wave-function
blocksize (used in the Scalapack block-cyclic distribution) is passed
explicitly to 'writew'.

1111. By Alberto Garcia on 2019-06-08

Add command-line options to plstm

1110. By Alberto Garcia on 2019-06-08

Note caveats and ideas for Denchar

1109. By Alberto Garcia on 2019-06-08

Allow selection of k-point and wf in denchar

By using command-line arguments, denchar can plot
only selected wave-functions, based on the k-point index
and the wf index. For example:

   denchar -k 3 -wf 4 file.fdf

or

   denchar -k 3 -wf 4 < file.fdf

To plot all the wfs at a given k-point, just use the -k option.
To plot all wfs, do not use any options.

1108. By Alberto Garcia on 2019-06-08

Remove STS functionality from Denchar

1107. By Alberto Garcia on 2019-06-07

More options and docs for spin texture