lp:~nickpapior/siesta/4.1-naive-aux-cell

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Merged into lp:siesta/4.1 at revision 934

Alberto Garcia: Pending requested 2018-06-25

Diff: 149 lines (+54/-15)

6 files modified

Docs/siesta.tex (+26/-1)
Src/read_options.F90 (+10/-0)
Src/siesta_init.F (+6/-5)
Src/siesta_options.F90 (+3/-0)
Src/state_init.F (+8/-8)
version.info (+1/-1)

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934. By Nick Papior on 2018-06-25

Reimplemented the NaiveAuxiliaryCell option

And further enhanced it by forcing the aux-cell size to
be the largest one for anything but single-shot calculations.

This does not fix *all* cases of error handling since when performing
variable cell calculations the auxiliary cell may again change.

One solution could be if naive aux-cell is used then the aux-cell is
forced to be the same for cell_can_change calculations?

933. By Nick Papior on 2018-06-19

Corrected EDM setting when using electrode bulk DM

Also added a flag TS.Hartree.Offset which specifies a
global offset that will be added to the Hartree potential.

Also enabled TS.Elecs.DM.Init force-bulk to also do it
in V /= 0 bias calculations.

932. By Nick Papior on 2018-06-18

Fixed electrode names and TBT.*nc output

Now electrodes may not be named Device/Buffer or
having an "+" in the name.

Secondly, the atomic indices of the electrode regions are now stored
in the nc file-outputs.

This enables sisl to attach group-names.

931. By Nick Papior on 2018-06-15

Limited integer field size in ofc

930. By Nick Papior on 2018-06-15

Increased precision for FA/FC files (also added some meta-data)

The FC files now contain the number of atoms and the displacement used.

Both the FC and FA files now use an increased precision.

929. By Alberto Garcia on 2018-06-12

Increase precision of tables in .ion files

928. By Nick Papior on 2018-06-12

Added print-out of buffer charge (if present)

When doing charge corrections in the buffer region it
is a nice tool to check the charge fluctuations in the buffer
region.

927. By Nick Papior on 2018-06-12

Fixed TS.Elecs.DM.Init to diagon for bias calculations

Since the DM should only be copied in the V == 0 case
we now disable this when requesting it for bias calculations.

926. By Alberto Garcia on 2018-06-08

Fix argument errors in new overfsm routine

A few errors were introduced in the conversion of overfsm to .f90 format

925. By Nick Papior on 2018-06-08

Merged r577-578, merged wave-io and iosockets fix