Integrate PSML-enabled version

Registered by Alberto Garcia on 2016-02-02

Interface to the psml library and changes to support the full range of options of the format.

Blueprint information

Status:
Started
Approver:
None
Priority:
Undefined
Drafter:
Alberto Garcia
Direction:
Needs approval
Assignee:
None
Definition:
Approved
Series goal:
None
Implementation:
Good progress
Milestone target:
None
Started by
Alberto Garcia on 2016-06-30

Related branches

Sprints

Whiteboard

Note that the PSML specification is not completely solid yet. It is at version 0.9.

PSML files can be generated by:

-- ATOM program (version >= 4.0) plus the Pseudo/atom/add-siesta-vnl.sh script

-- The oncvpsp program by Don Hamann, suitably patched.
   See the Pseudo/ThirdParty-Tools/ONCVPSP directory

(?)

Work Items

Work items:
Basic extraction of information from the PSML file: DONE
Reading of semi-local potentials from the PSML file: DONE
Reading of KB projectors and Vlocal from PSML file: DONE
Construction of PAOs using projectors: TODO
Spin-orbit support: TODO
Documentation: TODO

Dependency tree

* Blueprints in grey have been implemented.

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