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

Created by Alberto Garcia on 2018-06-13 and last modified on 2019-02-13
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Owner:
Alberto Garcia
Project:
Siesta
Status:
Development

Recent revisions

698. By Alberto Garcia on 2019-02-13

Sync to trunk-760: Fix allocation for Bessel orbitals

697. By Alberto Garcia on 2019-02-13

Sync to trunk-759

696. By Alberto Garcia on 2019-01-25

Include NTPoly documentation in the manual

695. By Alberto Garcia on 2019-01-15

Do not get the EDM during the SCF cycle + NTPoly support

* In compute_dm, the call to the ELSI ('get_dm') interface uses a
flag to disable the generation of the EDM matrix. In this case
only the DM is computed.

After the scf loop, in 'post_scf_work', a further call to the ELSI
interface requests (only) the EDM.

Note that this is achieved through a logical flag 'Get_EDM_Only',
which is not really appropriate. It would be better to have a
more explicit flag, such as:

           output_mode="DM|EDM"

The ELSI shutdown has been moved towards the end of 'siesta_forces',
and the 'Siesta_Worker' logic preserved in that routine (even though
it is not working elsewhere).

* NTpoly support has been added to the interface

(Thanks to Victor M. Garcia-Suarez and Victor Yu)

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

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