lp:siesta

Created by Nick Papior on 2017-10-06 and last modified on 2019-03-18
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Owner:
Siesta Maintainers
Project:
Siesta
Status:
Development

Recent revisions

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)

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