Integrate PSML-enabled version
Registered by
Alberto Garcia
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
- Completed by
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/
-- The oncvpsp program by Don Hamann, suitably patched.
See the Pseudo/
(?)
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.