lp:~javier-junquera/siesta/lda+u+so

Branch merges

Propose for merging

No branches dependent on this one.

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Related blueprints

764. By Alberto Garcia on 2019-03-18

Merge 4.1:1069-71: lua MPI 0, docs, matel pool lp:1815735

763. By Alberto Garcia on 2019-03-06

Benchmark support: dummy solver and scf-step granularity

* Implemented 'dummy' solver for timing setup_H et al

  By specifying

   solution-method dummy

  there is no actual solving for the new DM. DM_in is just copied over
  to DM_out, with a minor norm-conserving random perturbation. EDM_out
  is just a rescaled DM_out so that Tr(EDM*S)=Ebs.

  This is useful for timing non-solver routines in Siesta.

  NOTE: There should be no attempts to use other "solving" steps
  in the fdf file (such as bands or pdos).

* Mechanism to split timings accross scf steps

  By defining the variable

   timing-split-scf-steps T

  the timings for individual scf steps will be recorded separately.

  NOTE: The 'tree' timer should be used to make meaningful use of this
  information. It is enabled by default if the above variable is set.

762. By Nick Papior on 2019-02-20

Merged r1068, merged vibra fixes, fixes lp:1816719

761. By Nick Papior on 2019-02-13

Merged r1067, merged faster bloch expansion for TS/TBT

760. By Alberto Garcia on 2019-02-13

Fix allocation for Bessel orbitals

759. By Alberto Garcia on 2019-02-13

Merge 4.1:1066: streamline choice btw SiestaXC and BSC's cellxc

758. By Alberto Garcia on 2019-02-12

Merge 4.1:1065: handling of pseudopotentials, fixes

* The maximum l for KB projectors is now automatically set to the
highest l in the pseudopotential file. The program will use Vlocal to
construct the PAOs if there are not enough l-channels of appropriate
semilocal pseudopotentials.

* The reading of the PS.KB-projectors block has been made more robust,
actually allowing missing reference-energy lines. 'nkbmx' has been
increased to 6 in 'atmparams' (= 3 x 2(lj))

(+ Fix for remaining problem in assignment of n-quantum number to
polarization orbitals. Removal of dead code.)

(+ Fix for duplicate symbols in Util/Gen-basis)

757. By Nick Papior on 2019-02-06

Merged r1061-r1064, fixed contours in TS, timers Lua and mixed doc updates

756. By Alberto Garcia on 2019-01-30

Merge 4.1, r1055--1060 (pol orbs; spin options logic; eta vals in TS/TBT...)

755. By Alberto Garcia on 2019-01-12

Fix logic in spin options module

Routine m_spin::spin_init did not handle correctly conflicting
instructions between deprecated keywords (SpinOrbit, SpinPolarized,
NonCollinearSpin) and the new 'Spin <option>' input method.

Now a warning is printed and the 'Spin <option>' method takes proper
precedence.

(Thanks to Peter Christian Schmitz for the bug report)