lp:~nickpapior/siesta/merge-OSSO-class

Branch merges

Propose for merging

No branches dependent on this one.

Merged into lp:~albertog/siesta/merge-OSSO at revision 701

Alberto Garcia: Approve on 2018-04-23

Diff: 704 lines (+173/-177)

8 files modified

Src/compute_energies.F90 (+28/-28)
Src/final_H_f_stress.F (+12/-7)
Src/nlefsm.f (+13/-11)
Src/setup_H0.F (+25/-26)
Src/setup_hamiltonian.F (+76/-85)
Src/sparse_matrices.F (+7/-7)
Src/state_init.F (+11/-12)
version.info (+1/-1)

api

Related source package recipes

No recipes using this branch. (?)

Create packaging recipe

Related snap packages

Related bugs

Related blueprints

701. By Nick Papior on 2018-04-23

Updated H0_offsite to be a class-object

Also fixed some "could-be" errors in the extraction of imaginary and real
parts of complex numbers.
Generally extracting I think we should resort to using precision
specifications due to compiler specifics.

I have also clarified the structure in setup_hamiltonian to have less
cluttered initialization.

700. By Alberto Garcia on 2018-04-23

Put so_strength in m_spin. Clarify handling of TRSym

To avoid dispersion, the artificial 'spin-orbit-strength' is now
stored in the 'spin' derived type.

The user is now only allowed to change TRSym if the type of
calculation permits it.

699. By Alberto Garcia on 2018-04-23

Make comments more concise in compute_energies and clarify signs

698. By Alberto Garcia on 2018-04-22

Re-fix known issues kept active for debugging purposes

-- The SO contribution of the highest-l pseudopotential was not
taken into account. This bug had been re-introduced in revno 668.

-- The computation of two-center integrals needs a larger NRTAB for
extra accuracy. This change was not brought over when synching to the
trunk version in revno 668.

The 'npotu' bug is now fixed by default (it is still possible to
re-enable it via the line 'keep-npotu-bug T' in the fdf file).

NRTAB is now hardwired to the trunk value of 1024 (no changes allowed
without editing the code).

697. By Alberto Garcia on 2018-04-22

Simplify rhoofd in SOC case

The code had several special cases for the 'offsite' flavor that did
not really change the results. Now the 'rhoofd' routine is the same
for both 'onsite' and 'offsite' flavors, as it should.

696. By Alberto Garcia on 2018-04-22

Sync to trunk-688: Clarify code in dfscf for SOC (no bug)

The code was confusing, since the grid potential has only four
bona-fide components, but was artificially extended to match the
8-component DM in the SOC case. A clarification (and simplification)
can be achieved if the DM is explicitly "spin-box hermitified" in the
same way as it is done in the computation of the charge density.

(No overcounting bug in this branch: it was corrected in revno 654)

695. By Nick Papior on 2018-04-21

Fixes to manual and removal of comments

694. By Alberto Garcia on 2018-04-20

Removal of comments and other cosmetics in more routines

693. By Alberto Garcia on 2018-04-20

Removal of comments and other cosmetics in some routines

692. By Alberto Garcia on 2018-04-20

Update and fix cold-smearing omissions in manual