lp:~albertog/siesta/4.1-wfs

Created by Alberto Garcia on 2019-02-14 and last modified on 2019-04-30
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Owner:
Alberto Garcia
Project:
Siesta
Status:
Development

Recent revisions

1103. By Alberto Garcia on 2019-04-30

Update manual for ol-stm. Print V(z) in vacpot

Re-designed vacpot using the functionality in m_gridfunc (also
available through Util/Grid/v_info).

Updated the manual.

Still need a proper set of examples.

1102. By Alberto Garcia on 2019-04-05

Enable processing of NC/SOC DMs for charge

So far only RHO and DRHO files are produced.

1101. By Alberto Garcia on 2019-04-05

Fix bugs in wavofr

1100. By Alberto Garcia on 2019-04-02

(wip) Update wfs plotter in denchar

1099. By Alberto Garcia on 2019-03-31

Fix minor bugs

* Util/Grid/v_info was not printing '#' in first line
* ol-stm stopped in fossil check for nspin=4

1098. By Alberto Garcia on 2019-03-31

Update plstm and make it more robust

* Add support for Zmin (origin of box)
* More comments and simpler code
* Prepare for more file formats
* More checks on input and on file values

1097. By Alberto Garcia on 2019-03-29

Extend STM-ol to spin-polarized and NC/SOC cases

A two- or four-component grid file is now generated for
the collinear or NC/SOC cases.

Further testing is necessary; in particular for the signs
of m_x and m_y

No optimization yet.

1096. By Alberto Garcia on 2019-03-29

Modify height of cell produced in STM-ol to have data for Z=Zmax

Also: honor origin settings in Util/Grid/g2c_ng

1095. By Alberto Garcia on 2019-03-29

Add origin and PBC support to grid files

Optional fields after 'cell' support origin and PBC flags
in the 'm_gridfunc' module in Util/Grid.
The 'v_info' program has been updated.

The STM-ol program uses the origin field to encode ZMIN.

1094. By Alberto Garcia on 2019-03-29

Fix import in print_spin

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