merge-OSSO : Code : Siesta

Get this branch:: bzr branch lp:~albertog/siesta/merge-OSSO

Only Alberto Garcia can upload to this branch. If you are Alberto Garcia please log in for upload directions.

Branch merges

No branches dependent on this one.

Merged into lp:siesta at revision 693

Nick Papior: Approve on 2018-04-30

Roberto Robles (community): Approve on 2018-04-30

Ramon Cuadrado (community): Approve on 2018-04-30

Diff: 28543 lines (+15696/-10454)

185 files modified

Docs/Contributors.txt (+2/-1)
Docs/SOC_offsite_notes.txt (+33/-0)
Docs/siesta.tex (+121/-79)
Src/Makefile (+38/-34)
Src/atm_types.f (+6/-3)
Src/atmfuncs.f (+2/-0)
Src/atmparams.f (+5/-1)
Src/atom.F (+193/-141)
Src/bands.F (+4/-4)
Src/basis_io.F (+31/-5)
Src/broadcast_basis.F (+6/-0)
Src/compute_energies.F90 (+175/-56)
Src/dfscf.f (+2/-1)
Src/final_H_f_stress.F (+46/-25)
Src/initatom.f (+15/-9)
Src/m_cite.F90 (+23/-1)
Src/m_pulay.F90 (+7/-8)
Src/m_spin.F90 (+71/-65)
Src/mixer.F (+9/-9)
Src/moments.F (+0/-1)
Src/nlefsm.f (+615/-6)
Src/setup_H0.F (+73/-19)
Src/setup_hamiltonian.F (+101/-47)
Src/siesta_options.F90 (+2/-3)
Src/sparse_matrices.F (+9/-3)
Src/spinorbit.f (+4/-7)
Src/state_analysis.F (+2/-2)
Src/state_init.F (+14/-7)
Tests/FePt_soc/FePt_soc.fdf (+65/-0)
Tests/FePt_soc/FePt_soc.pseudos (+2/-0)
Tests/FePt_soc/makefile (+2/-0)
Tests/Makefile (+3/-7)
Tests/More_SOC_Examples/README (+10/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/FePtxx.fdf (+72/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.fdf (+74/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xx/offsite_SOC_FePt_xx/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/FePtxz.fdf (+72/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.fdf (+70/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_xz/offsite_SOC_FePt_xz/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/FePtzy.fdf (+72/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.fdf (+68/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zy/offsite_SOC_FePt_zy/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/FePtzz.fdf (+72/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.fdf (+64/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/README (+33/-0)
Tests/More_SOC_Examples/offsite_SOC_FePt_zz/offsite_SOC_FePt_zz/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xx/Pt2xx.fdf (+64/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xx/Pt2xx.pseudos (+1/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xx/README (+34/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xx/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xz/Pt2xz.fdf (+59/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xz/Pt2xz.pseudos (+1/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xz/README (+34/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_xz/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zy/Pt2zy.fdf (+64/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zy/Pt2zy.pseudos (+1/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zy/README (+34/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zy/makefile (+2/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zz/Pt2zz.fdf (+59/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zz/Pt2zz.pseudos (+1/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zz/README (+34/-0)
Tests/More_SOC_Examples/offsite_SOC_Pt2_zz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/FePtxx.fdf (+72/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.fdf (+74/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/FePtxx.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xx/offsite_SOC_FePt_xx/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/FePtxz.fdf (+68/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.fdf (+70/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/FePtxz.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_xz/offsite_SOC_FePt_xz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/FePtzy.fdf (+66/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.fdf (+68/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/FePtzy.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zy/offsite_SOC_FePt_zy/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/FePtzz.fdf (+62/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.fdf (+64/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/FePtzz.pseudos (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/README (+33/-0)
Tests/More_SOC_Examples/onsite_SOC_FePt_zz/offsite_SOC_FePt_zz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xx/Pt2xx.fdf (+62/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xx/Pt2xx.pseudos (+1/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xx/README (+34/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xx/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xz/Pt2xz.fdf (+57/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xz/Pt2xz.pseudos (+1/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xz/README (+34/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_xz/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zy/Pt2zy.fdf (+62/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zy/Pt2zy.pseudos (+1/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zy/README (+34/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zy/makefile (+2/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zz/Pt2zz.fdf (+57/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zz/Pt2zz.pseudos (+1/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zz/README (+34/-0)
Tests/More_SOC_Examples/onsite_SOC_Pt2_zz/makefile (+2/-0)
Tests/Pseudos/Fe_SOC.psf (+0/-2831)
Tests/Pseudos/Fe_fept_SOC.psf (+2831/-0)
Tests/Pseudos/Pt_SOC.psf (+0/-3051)
Tests/Pseudos/Pt_fept_SOC.psf (+3051/-0)
Tests/Pseudos/Pt_pt2_SOC.psf (+3051/-0)
Tests/Pt_dimer_soc/Pt_dimer_soc.fdf (+61/-0)
Tests/Pt_dimer_soc/Pt_dimer_soc.pseudos (+1/-0)
Tests/Pt_dimer_soc/makefile (+2/-0)
Tests/Reference/FePt_soc.out (+687/-0)
Tests/Reference/Pt_dimer_soc.out (+567/-0)
Tests/Reference/SOC_Pt2_xx.out (+0/-609)
Tests/Reference/SOC_Pt2_xz.out (+0/-964)
Tests/Reference/SOC_Pt2_zy.out (+0/-922)
Tests/Reference/SOC_Pt2_zz.out (+0/-622)
Tests/Reference/ge_soc_bands.bands (+587/-0)
Tests/Reference/ge_soc_bands.out (+513/-0)
Tests/SOC_FePt_xx/README (+0/-33)
Tests/SOC_FePt_xx/SOC_FePt_xx.fdf (+0/-71)
Tests/SOC_FePt_xx/SOC_FePt_xx.pseudos (+0/-2)
Tests/SOC_FePt_xx/makefile (+0/-2)
Tests/SOC_FePt_xz/README (+0/-33)
Tests/SOC_FePt_xz/SOC_FePt_xz.fdf (+0/-71)
Tests/SOC_FePt_xz/SOC_FePt_xz.pseudos (+0/-2)
Tests/SOC_FePt_xz/makefile (+0/-2)
Tests/SOC_FePt_zy/README (+0/-33)
Tests/SOC_FePt_zy/SOC_FePt_zy.fdf (+0/-72)
Tests/SOC_FePt_zy/SOC_FePt_zy.pseudos (+0/-2)
Tests/SOC_FePt_zy/makefile (+0/-2)
Tests/SOC_FePt_zz/README (+0/-33)
Tests/SOC_FePt_zz/SOC_FePt_zz.fdf (+0/-72)
Tests/SOC_FePt_zz/SOC_FePt_zz.pseudos (+0/-2)
Tests/SOC_FePt_zz/makefile (+0/-2)
Tests/SOC_Pt2_xx/README (+0/-34)
Tests/SOC_Pt2_xx/SOC_Pt2_xx.fdf (+0/-57)
Tests/SOC_Pt2_xx/SOC_Pt2_xx.pseudos (+0/-1)
Tests/SOC_Pt2_xx/makefile (+0/-2)
Tests/SOC_Pt2_xz/README (+0/-34)
Tests/SOC_Pt2_xz/SOC_Pt2_xz.fdf (+0/-57)
Tests/SOC_Pt2_xz/SOC_Pt2_xz.pseudos (+0/-1)
Tests/SOC_Pt2_xz/makefile (+0/-2)
Tests/SOC_Pt2_zy/README (+0/-34)
Tests/SOC_Pt2_zy/SOC_Pt2_zy.fdf (+0/-57)
Tests/SOC_Pt2_zy/SOC_Pt2_zy.pseudos (+0/-1)
Tests/SOC_Pt2_zy/makefile (+0/-2)
Tests/SOC_Pt2_zz/README (+0/-34)
Tests/SOC_Pt2_zz/SOC_Pt2_zz.fdf (+0/-57)
Tests/SOC_Pt2_zz/SOC_Pt2_zz.pseudos (+0/-1)
Tests/SOC_Pt2_zz/makefile (+0/-2)
Tests/ge_soc_bands/README (+9/-0)
Tests/ge_soc_bands/ge_soc_bands.fdf (+49/-0)
Tests/ge_soc_bands/ge_soc_bands.pseudos (+1/-0)
Tests/ge_soc_bands/makefile (+6/-0)
Util/Denchar/Src/Makefile (+52/-49)
Util/Gen-basis/gen-basis.F (+2/-1)
Util/TS/TBtrans/Makefile (+53/-50)
version.info (+2/-1)

Related bugs

Link a bug report

Related blueprints

Branch information

Owner:: Alberto Garcia

Project:: Siesta

Status:: Merged

Recent revisions

713. By Alberto Garcia on 2018-04-30

Update SOC_offsite notes in Docs

Also, remove comment in siesta.tex regarding structural optimization
with the on-site approximation.

(Thanks to Roberto Robles for input)

712. By Alberto Garcia on 2018-04-27

Remove possibly outdated Reference outputs for long tests

711. By Alberto Garcia on 2018-04-27

Sync to trunk-692: update imports in pexsi_local_dos

710. By Alberto Garcia on 2018-04-27

Fix compilation of some Util programs

709. By Alberto Garcia on 2018-04-26

Sync to trunk-691: CML dicRefs, Harris 'conv', occ. of basis states, tests

708. By Alberto Garcia on 2018-04-24

Update SOC offsite notes in Docs

707. By Alberto Garcia on 2018-04-24

Move detailed SOC tests to Tests/More_SOC_Examples

The recently added fast 'soc' examples can serve to test the
installation. The more detailed (and much slower) tests have
been moved to a new directory under Tests.

Tests/Makefile has new target 'tests_soc'.

706. By Alberto Garcia on 2018-04-24

Add FePt bulk soc example

705. By Alberto Garcia on 2018-04-24

Add Pt dimer soc example

704. By Alberto Garcia on 2018-04-24

Sync to trunk-689: spin-in-scf doc; remove print_initial_spin

»

Branch metadata

Branch format:: Branch format 7

Repository format:: Bazaar repository format 2a (needs bzr 1.16 or later)

Stacked on:: lp:siesta

Siesta

lp:~albertog/siesta/merge-OSSO

Branch merges

Related source package recipes

Related snap packages

Related bugs

Related blueprints

Branch information

Recent revisions

Branch metadata

Nearby

Subscribers