Siesta

lp:~nickpapior/siesta/trunk-kpoint-dos

Created by Nick Papior on 2018-06-26 and last modified on 2018-06-28

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Merged into lp:siesta at revision 709

Alberto Garcia: Pending requested 2018-06-26

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Branch information

Owner:: Nick Papior

Project:: Siesta

Status:: Merged

Recent revisions

710. By Nick Papior on 2018-06-28

Added Alberto's suggestions for the documentation

I have moved the note into the DOS.kgrid specification because
I think it will be more highlighted.

709. By Nick Papior on 2018-06-26

Merged trunk-708

708. By Nick Papior on 2018-06-26

Enabled LDOS and PDOS energy specification with respect to EF

Converted projected_DOS to F90.

Documented the new DOS.kgrid.* and L/PDOS.kgrid.* input options.

Now LDOS and PDOS may be prefixed with EF to specify that the energies
are with respect to the Fermi level. This may help users who want to use the same input for various systems.

707. By Nick Papior on 2018-06-26

Enabled an LDOS kgrid instead of the SCF one

This enables one to fine-tune the LDOS calculation
although it should be less sensitive it may be useful.

This commit also changes the following:

1) All kpoints_* are renamed to kpoint_* for clarity.

2) The LDOS and PDOS k-points are defaulted to the DOS k-points
   and thus have a common reference. This means that one can specify:
      DOS.kgrid.Cutoff
   which will act as k-grid for LDOS and PDOS calculations.

3) reset_kpoint* routines have been added which cleans the memory
upon siesta exit.

4) Changed local_DOS.F to local_DOS.F90

706. By Nick Papior on 2018-06-18

Merged r927-932, ion table precision, transiesta fixes and FA/FC precision

705. By Nick Papior on 2018-06-18

Enabled kgrid.MonkhorstPack as list input (only if block is not present)

When the MonkhorstPack block is not present the kgrid can be read
from the kgrid.MonkhorstPack list, i.e.

kgrid.MonkhorstPack [10 10 10]

which will create a 10 x 10 x 10 MP grid.

704. By Alberto Garcia on 2018-06-08

Merged 4.1, r926, fix for overfsm conversion

703. By Alberto Garcia on 2018-06-08

Improve and document the handling of the SOC SR-SO split. New ref. outputs

The splitting procedure for the off-site flavor of SOC (involving full
lj projectors) can sometimes be ill-defined, and in those cases the
program relies on a heuristic to compute the two contributions. A
(single) warning is printed (this is a fix from a previous patch).

The use of

soc-split-sr-so F

will prevent the program from attempting the splitting (but it still
will be able to detect a possible problem and report an informational
message).

The reference outputs for the 'SOC' tests had been generated by a
non-tracked version during merging, and showed irreproducible
differences with other versions. They have been re-generated.

(+ some easy optimizations in nlefsm_SO_off)

702. By Nick Papior on 2018-06-08

Merged r924-925, overfsm removes S, wave-io and iosockets fixes

701. By Nick Papior on 2018-06-07

Merged r922-923, pivoting errors in electrodes and numberofeigenstates

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