lp:~albertog/siesta/trunk-elsi-dm

Created by Alberto Garcia on 2018-06-13 and last modified on 2018-06-14
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Owner:
Alberto Garcia
Project:
Siesta
Status:
Development

Recent revisions

670. By Alberto Garcia on 2018-06-14

ELSI DM interface now works with auxiliary supercells

A gamma-point calculation can be carried out with an auxiliary supercell.
Arrays are folded and unfolded as necessary.

669. By Alberto Garcia on 2018-06-13

Basic skeleton for complete 'DM' interface

668. By Alberto Garcia on 2018-05-25

Sync with elsi_integration/master at commit cfa0c0f39

(Latest: Some PEXSI refinements, including updates to bounds based
on potential changes.)

667. By Alberto Garcia on 2018-04-26

Add sih-elsi test

666. By Alberto Garcia on 2018-04-26

Update argument list to elsi_solver

665. By Alberto Garcia on 2018-04-26

Update interface as of 5be4267ec (Apr 24)

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.

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