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594. By Alberto Garcia on 2018-06-28

Siesta-PSML-R1 release

593. By Alberto Garcia on 2018-06-28

Sync to trunk-709: new DOS kpoint options

592. By Alberto Garcia on 2018-06-28

Add README_PSML file. Update manual

591. By Alberto Garcia on 2018-06-28

Non-perturbative polarization option. Assorted clarifications

The default perturbative polarization scheme can be changed to another
in which polarization shells are promoted to 'first-class'
shells. This could be done explicitly in the PAO.Basis block, but now
it can be applied in cases where a compact (i.e. 'DZP') basis
specification is used, or even to cases in which a PAO.Basis block
with 'P' options is used.

While simple perturbative polarization seems to give better results
(in terms of final energy), one motivation for the new option has been
to cover cases in which the code mis-behaves. This happens
for (Hamann) pseudos with only s and p pseudopotential channels, and
with (at least) an 's' semicore shell.

This work has led to other clarifications throughout the basis-set
specification code. Among them:

- Set lmxo always to the maximum l of the basis orbitals

  When perturbative polarization orbitals are present, the maximum l
  reported for the basis set (lmxo) could sometimes be underestimated
  (only the 'working' shells were taken into account). Now lmxo is set
  always to the real maximum.

  In case a highest-l shell is 'empty', it is reported as a
  polarization orbital.

- Improve the reporting of polarization relationships.

- Improve the defaults for the 'nonodes' basis-set generation option.

- Fix the Util/Genbasis code.

590. By Alberto Garcia on 2018-06-26

Sync to trunk-707: diag*g with auxcell, etc

589. By Alberto Garcia on 2018-06-20

Sync to trunk-706: .ion and FA/FC precision, TS fixes, kgrid as list

588. By Alberto Garcia on 2018-06-08

Sync to trunk-704: fix overfsm conversion

587. By Alberto Garcia on 2018-06-08

Sync to trunk-703: handling of SR-SO split; others

586. By Alberto Garcia on 2018-06-07

Sync to trunk-700: maybe avoid SR-SO split (default for offsite SOC)

This branch avoids the split by default, since PSML projectors can be
more general, and the naive splitting ansatz might not work well.

585. By Alberto Garcia on 2018-06-01

Sync to trunk-699: restructured k-sampling; YAML