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

Created by Alberto Garcia on 2018-06-13 and last modified on 2018-10-10
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Branch information

Owner:
Alberto Garcia
Project:
Siesta
Status:
Development

Recent revisions

694. By Alberto Garcia on 2018-10-10

Wrap MPI check on number of procs for ELSI solver

693. By Alberto Garcia on 2018-09-15

Add Si quantum dot test case for ELSI

692. By Alberto Garcia on 2018-09-14

Fix bug in computation of Delta-V for PEXSI mu bracketing

A new array is needed to properly update the value of the
change in potential.

(+ added a declaration for 'date_stamp' in the auxiliary
code for version compatibility)

691. By Alberto Garcia on 2018-08-30

Change the spin-reduction convention for entropy

For ELSI versions after 2018-08-17, there is no need to reduce over spins
when computing the entropy.

To use older versions (such as the 2.0.2 release), use the preprocessor symbol

    SIESTA__ELSI__OLD_SPIN_CONVENTION

If the version is 'old', but the above symbol is not used, a compilation error will
be triggered. (This works by means of a call to 'elsi_get_datestamp', which was added just
around the same time as the spin-reduction-convention change: Aug 17 vs Aug 21, 2018.
ELSI versions in between will not work without further intervention.

690. By Alberto Garcia on 2018-07-10

Update documentation. Check that Nodes is a multiple of nk*nspin

689. By Alberto Garcia on 2018-07-04

Fix weight of DM and EDM. Working

688. By Alberto Garcia on 2018-07-04

Do not make shadow copies of elsi_global_comm

687. By Alberto Garcia on 2018-07-04

Change some ptrs to allocs. Fix communicators

686. By Alberto Garcia on 2018-07-04

Do sequential transfers to avoid contention

685. By Alberto Garcia on 2018-07-04

WIP; make my_S, my_H, etc allocatables

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