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695. By Nick Papior on 2018-05-07

Merged r905-909, small fixes here and there, improved print-out for ts

694. By Nick Papior on 2018-05-04

Merged r903, pivoting fixes, DM in tbtrans and custom energy-points

693. By Ramon Cuadrado on 2018-04-30

Merge the 'offsite spin-orbit' implementation by Ramon Cuadrado.

Reference:

R. Cuadrado and J. I. Cerda,
"Fully relativistic pseudopotential formalism under an atomic orbital
basis: spin–orbit splittings and magnetic anisotropies",
J. Phys.: Condens. Matter 24, 086005, (2012)
(DOI:10.1088/0953-8984/24/8/086005)

The new 'offsite' implementation is now the default when

   Spin { SO, SOC, S+O }
   SpinOrbit T (deprecated)

is specified in the input fdf file. To request the 'onsite' approximation,
use

   Spin { SO+onsite, SOC+onsite, S+O+onsite}

In this 'offsite' implementation the introduction of a fully
relativistic Hamiltonian is done by using fully non-local operators
for the pseudopotentials. In this way it is possible to avoid the
'onsite' approximation needed to reduce the computational effort
required when explicitly computing the LS term.

The construction of a fully relativistic Hamiltonian involves the use
of a full set of lj KB projectors. These are constructed by new code
in 'atom', and processed in the new routine 'nlefsm_SO_off', which has
roughly the same structure as 'nlefsm', but constructs at the same
time the 'ion' and 'SO' pieces from the relativistic projectors.

This routine calls 'calc_Vj_offsiteSO', where VSO and Vion and the
corresponding forces are computed using the Clebsch–Gordan
coefficients needed to change from the basis |l,m,sigma> to |j,mj>.

The conventions for structure and signs in H and the DM are the same
as in the existing 'onsite' implementation, so there are no changes in
the diagonalization routines, or in the analysis routines and tools.

Eventually, the 'offsite' qualifier might be removed, as this is a
full spin-orbit implementation which involves a similar computational
effort using less drastic approximations.

Note that this merge focuses on the core electronic-structure
functionality of full spin-orbit coupling, and does not provide any
spin-orbit enhancements to the analysis tools.

692. By Alberto Garcia on 2018-04-27

Merged 4.1, r903: update imports in pexsi_local_dos

691. By Alberto Garcia on 2018-04-26

Merged 4.1, r902: catch charge inconsistencies in basis states

690. By Nick Papior on 2018-04-25

Merged r900-901, test fixes and also fixed Harris functional convergence

689. By Alberto Garcia on 2018-04-24

Merged 4.1, r898-899: spin-in-scf docs; remove print_initial_spin

688. By Alberto Garcia on 2018-04-22

Merged 4.1, r897: Clarify code in dfscf for SOC (no overcounting 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 here)

687. By Alberto Garcia on 2018-04-19

Merged 4.1, r896 (orbmom control in 'state_analysis')

686. By Nick Papior on 2018-04-18

Merged 4.1, r894-895: clarify phases in pdos*k routines; H(5),H(6) in pdos3*