lp:~albertog/siesta/elsi-integration

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664. By Alberto Garcia on 2018-02-09

Implement a first version of broadening

Use the ELSI customization options to request FERMI broadening.
I am not sure about the units or the exact meaning of the 'width'.

How do we get the electronic entropy from ELSI?

(+ remove the check of summing the energy over spins -- it is not
needed)

663. By Alberto Garcia on 2018-02-08

Fix scope of some variables in elsi_interface module

662. By Alberto Garcia on 2018-02-07

Implement ELSI DM interface

The DM interface has been chosen because it is the most complex, and
can offer useful ideas for the others.

The file m_elsi_interface.F90 implements the basic functionality. See
the comments in the header.

(There are still a few rough edges, and a segmentation fault (!))

661. By Alberto Garcia on 2018-02-07

Introduce MPI_Comm_DFT to clarify hierarchies

When both the MPI-dispatching (fsiesta-mpi) feature and the enlarged
solver MPI set are used, it was not appropriate to use the "true"
world communicator for solver communications. A new communicator,
MPI_Comm_DFT, has been introduced to represent the communications
within a single "DFT calculation" (core Siesta ops + solver).

This is in preparation for the ELSI integration, which will use the
same basic framework as the legacy PEXSI interface. A few more
clarifications will be needed along the way.

660. By Nick Papior on 2018-02-01

Merged r842-843, PDOS Ef and dep_all

659. By Nick Papior on 2018-02-01

Merged r836-841, TS-fixes and Lua-flook interaction

658. By Nick Papior on 2018-01-04

Merged r834-835, PDOS fixes

657. By Nick Papior on 2018-01-03

Adding initialization in the species_info

Possibly fixing un-initialized values in the species_info.

656. By Nick Papior on 2018-01-02

Bugfix for principal quantum number

Since the principal quantum number is used in output routines
it is important to set it. This commit should fix the initialization
of this number.

655. By Nick Papior on 2017-12-30

Merged r833, ts-integration

Transiesta is an intrinsic part of siesta executable,
and the transiesta executable has been removed in 4.2 and onwards.