~albertog/siesta/trunk-nlso : changes

~albertog/siesta/trunk-nlso » Changes from revision 702

From Revision 701 to 682

Rev	Summary	Authors	Date
701	Sync to trunk-699 Sync to trunk-699	Alberto Garcia	6 years ago
700	Add output line for split-sr-so. Fix final energy decomposit... Add output line for split-sr-so. Fix final energy decomposition	Alberto Garcia	6 years ago
699	Poperly tagged Enl and Eso when there is no SR-SO split. Ext... Poperly tagged Enl and Eso when there is no SR-SO split. Extension to onsite. When the SO contribution is not split (in the 'offsite' flavor with lj projectors, or now also in the 'onsite' flavor for generality), the Enl energy is tagged 'Enl(+so)' and the Eso energy is tagged 'Eso(nil)' in the output file. The CML file is not thus changed (but there is a new parameter 'Split-SR-SO').	Alberto Garcia	6 years ago
698	Allow the option of not separating SR and SO in SOC Allow the option of not separating SR and SO in SOC In a SO+offsite calculation, the use of the fdf line: soc-split-sr-so F will prevent the program from splitting the lj NL contributions to the Hamiltonian and energies into SR (ion) and SO parts. The splitting procedure can be ill-defined. There remains a cosmetic issue: Enl is reported as zero, and Eso now contains the combined former values of Enl and Eso. It can be argued that a new label "Enl-lj" might be used instead.	Alberto Garcia	6 years ago
697	Merged 4.1, r919: io_close placement Merged 4.1, r919: io_close placement	Alberto Garcia	6 years ago
696	Merged 4.1, r910-918 Merged 4.1, r910-918	Alberto Garcia	6 years ago
695	Merged r905-909, small fixes here and there, improved print-... Merged r905-909, small fixes here and there, improved print-out for ts	Nick Papior	6 years ago
694	Merged r903, pivoting fixes, DM in tbtrans and custom energy... Merged r903, pivoting fixes, DM in tbtrans and custom energy-points	Nick Papior	6 years ago
693	Merge the 'offsite spin-orbit' implementation by Ramon Cuadr... 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.	Ramon Cuadrado	6 years ago
692	Merged 4.1, r903: update imports in pexsi_local_dos Merged 4.1, r903: update imports in pexsi_local_dos	Alberto Garcia	6 years ago
691	Merged 4.1, r902: catch charge inconsistencies in basis stat... Merged 4.1, r902: catch charge inconsistencies in basis states	Alberto Garcia	6 years ago
690	Merged r900-901, test fixes and also fixed Harris functional Merged r900-901, test fixes and also fixed Harris functional convergence	Nick Papior	6 years ago
689	Merged 4.1, r898-899: spin-in-scf docs; remove print_initial... Merged 4.1, r898-899: spin-in-scf docs; remove print_initial_spin	Alberto Garcia	6 years ago
688	Merged 4.1, r897: Clarify code in dfscf for SOC (no overcoun... 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)	Alberto Garcia	6 years ago
687	Merged 4.1, r896 (orbmom control in 'state_analysis') Merged 4.1, r896 (orbmom control in 'state_analysis')	Alberto Garcia	6 years ago
686	Merged 4.1, r894-895: clarify phases in pdosk routines; H(... Merged 4.1, r894-895: clarify phases in pdosk routines; H(5),H(6) in pdos3*	Nick Papior	6 years ago
685	Merged 4.1, r893 (control output of orbital moments) Merged 4.1, r893 (control output of orbital moments)	Alberto Garcia	6 years ago
684	Merged 4.1, r892 (mulliken population fix for noncoll case) Merged 4.1, r892 (mulliken population fix for noncoll case)	Alberto Garcia	6 years ago
683	Merged r890-891: docs for TRS change in 4.0; i-PI 'EXIT' han... Merged r890-891: docs for TRS change in 4.0; i-PI 'EXIT' handling	Alberto Garcia	6 years ago
682	Merged r889: Spin monitoring in scf cycle. DM(4) sign flip u... Merged r889: Spin monitoring in scf cycle. DM(4) sign flip utility	Alberto Garcia	6 years ago

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