Merge spin-orbit code and enhance it
Bring the local-approximation so code from V3.X to the main version.
Explore the implementation of the full-hamiltonian spin-orbit formalism.
Blueprint information
- Status:
- Complete
- Approver:
- Nick Papior
- Priority:
- Essential
- Drafter:
- Alberto Garcia
- Direction:
- Approved
- Assignee:
- Nick Papior
- Definition:
- Approved
- Series goal:
- Proposed for trunk
- Implementation:
- Implemented
- Milestone target:
- 4.1-b1
- Started by
- Nick Papior
- Completed by
- Nick Papior
Related branches
Related bugs
Sprints
Whiteboard
Ramón Cuadrado has a working version already, but need to streamline the handling of the new dimensioning arguments (h_spin_dim, e_spin_dim, spinor_dim, etc), which get in the way of other
merges. A first proof-of-concept will involve the "diagon" hierarchy.
This code is extremely big and changes a lot of the routines in the siesta code base.
The merge has revealed a substantial amount of inconsistencies regarding spin names/dimensions. This is one of the major hurdles regarding the future development of siesta.
Currently this branch has been tested against the following tests:
si001 si2x1h-dipole si64 sic-slab si-optical wannier h2o fe_clust_
Work Items
Work items:
Push spin-orbit branch into lp:~siesta-spinorbit-developers/siesta/trunk-so: DONE
Notify TDDFT-devs about MERGE: DONE
Notify LDA+U-devs about MERGE: DONE
DOCS Hamiltonian elements (NC/SO): INPROGRESS
DOCS Density matrix elements (NC/SO): INPROGRESS
DOCS Energy density matrix elements (NC/SO): INPROGRESS
DOCS Grid elements (NC/SO): INPROGRESS
Check atom.F for inconsistencies (I cannot find the error message per Alberto) : POSTPONED
Change "Magnetization" to "Spin": DONE
TESTS of NC/SO: DONE
TESTS of NP/SP: DONE
Check dhscf and other routines for possible bugs regarding the spin components: DONE
Document code on where NC/SO does not work: INPROGRESS
Document utilities that are NOT NC/SO compatible: INPROGRESS
Parallel MULLIKEN: DONE
Dependency tree
* Blueprints in grey have been implemented.