Merge spin-orbit code and enhance it

Registered by Alberto Garcia on 2016-01-23

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:
milestone icon 4.1-b1
Started by
Nick Papior on 2016-03-12
Completed by
Nick Papior on 2016-06-01

Related branches

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_noncollinear born born_spin

(?)

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.

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