Created by Alberto Garcia on 2018-06-13 and last modified on 2019-02-13
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Alberto Garcia

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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:


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


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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