lp:~albertog/siesta/trunk-elsi-dm
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- 700. By Alberto Garcia
-
Add extra ELSI parameters to fdf interface
* New fdf keywords for:
-- Ill-conditioning checks
-- PEXSI:
number of poles
number of mu-points to be treated in parallel
inertia-tolerance* Some interface function calls have been updated. At least ELSI v2.2.0
is needed. - 695. By Alberto Garcia
-
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)
- 692. By Alberto Garcia
-
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)
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