Feature: backport SOC magnetic symmetry and extend LibRPA exports - #4

Merged

AroundPeking merged 17 commits into

AroundPeking:master_ghjfrom

bhjia-phys:codex/librpa-msg-interface-20260921

Sep 24, 2026

Commits on Sep 20, 2026

Feature: fully utilized magnetic space group (MSG) enabling SOC (#7692)

maki49
authored and
codex
committed
2b457b7
Backport the upstream conjugate-first SOC spin-density fix
codex
committed
f403694
RPA interface: export Shubnikov operation table and spin trailer in stru_out

bhjia
authored and
codex
committed
7080530
Preserve the validated production LibRPA ABF overlap export
codex
committed
58e7f21
Fix scalar ABF antiunitary restoration and retain numerical rotation tests
codex
committed
74fce13
Fix precision of the first LibRPA occupation and Fermi energy
codex
committed
654210a
Correct target-branch test call sites after SOC interface backport
codex
committed
eaf8960
Preserve target scalar rotations and split-Ewald exchange with SOC
codex
committed
3162298
Docs: describe SOC magnetic LibRPA exports and validation limits
codex
committed
0601694
Fix: use target parameter API for SOC magnetic-group analysis
codex
committed
e103c14
Fix: use the LibRI coefficient-ready flag in split-Ewald setup
codex
committed
132f2fc
Fix: adapt magnetic point-group reporting to the target API
codex
committed
d019f52
Test: include the RI helper definitions used by the existing I/O test
codex
committed
66c49c7
Test: link target-branch matrix output helpers in SOC symmetry tests
codex
committed
2a832dd
Fix: retain validated ABF restoration shape and duplicate-key guards
codex
committed
4720d7b
Fix: complete upstream spin-Hamiltonian prerequisites and matching fixtures
codex
committed
0bd33e3
Test: retain the complete upstream carbon-cell matrix references
codex
committed
baaac6f

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Feature: backport SOC magnetic symmetry and extend LibRPA exports - #4

Feature: backport SOC magnetic symmetry and extend LibRPA exports#4
AroundPeking merged 17 commits into
AroundPeking:master_ghjfrom
bhjia-phys:codex/librpa-msg-interface-20260921

Commits on Sep 20, 2026

Feature: fully utilized magnetic space group (MSG) enabling SOC (#7692)

Backport the upstream conjugate-first SOC spin-density fix

RPA interface: export Shubnikov operation table and spin trailer in stru_out

Preserve the validated production LibRPA ABF overlap export

Fix scalar ABF antiunitary restoration and retain numerical rotation tests

Fix precision of the first LibRPA occupation and Fermi energy

Correct target-branch test call sites after SOC interface backport

Preserve target scalar rotations and split-Ewald exchange with SOC

Docs: describe SOC magnetic LibRPA exports and validation limits

Fix: use target parameter API for SOC magnetic-group analysis

Fix: use the LibRI coefficient-ready flag in split-Ewald setup

Fix: adapt magnetic point-group reporting to the target API

Test: include the RI helper definitions used by the existing I/O test

Test: link target-branch matrix output helpers in SOC symmetry tests

Fix: retain validated ABF restoration shape and duplicate-key guards

Fix: complete upstream spin-Hamiltonian prerequisites and matching fixtures

Test: retain the complete upstream carbon-cell matrix references