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599. By Alberto Garcia on 2018-06-28

Fix default lambdas for 'nonodes' option

598. By Alberto Garcia on 2018-06-28

Extend non-perturbative polarization to other schemes. Documentation.

'nodes', 'nonodes', etc are now enabled for non-perturbative polarization.

597. By Alberto Garcia on 2018-06-28

Clarify need for semilocal pots for SO-onsite. Abstract non-pert logic in atom.

There is a new subroutine in atom dealing with the conversion to
non-perturbative polarization orbital shells.

596. By Alberto Garcia on 2018-06-25

Fix GenBasis

595. By Alberto Garcia on 2018-06-25

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.

594. By Alberto Garcia on 2018-06-25

Allow per-species polarization scheme

Using

%block PAO.PolarizationScheme
 Species1 non-perturbative
 Species2 perturbative
 ...
%endblock PAO.PolarizationScheme

where all entries are optional, one can select a different
polarization scheme for different species.

The general fdf symbol PAO.NonPerturbativePolarizationOrbitals (F/T) is
still available.

593. By Alberto Garcia on 2018-06-22

Document the non-perturbative option in the manual

Mention (and catch in the program) that it only works for the 'split'
option.

592. By Alberto Garcia on 2018-06-22

Fix bug for semicore shells

591. By Alberto Garcia on 2018-06-21

Implement non-perturbative polarization orbitals

By modifying the 'basis_definition' data structures, implicit polarization
shells are promoted to 'first-class' shells.

In 'atom', they inherit the effective 'rc' of the parent shell (for
the first zeta). This is to be generalized.

590. By Alberto Garcia on 2018-06-20

First installment of optional elimination of polarization orbitals