File tree Expand file tree Collapse file tree
05_rtTDDFT/18_NO_hyb_TDDFT
260_NO_DJ_PK_PU_AFM_URAMPING_MUL
260_NO_DJ_PK_PU_SO_4K_MUL Expand file tree Collapse file tree Original file line number Diff line number Diff line change 2323
2424NOTE on sensitivity: the current is a closed Frobenius trace with a full R sum,
2525so it is protected against the e^{-ikR}/e^{+ikR} DMR phase choice (flipping the
26- sign leaves all keys at roundoff; see docs/dm_dmk_dmr_action_plan.md ). These
27- checks guard against gross pairing/phase breakage (e.g. a mismatched
26+ sign leaves all keys at roundoff). These checks guard against gross
27+ pairing/phase breakage (e.g. a mismatched
2828phase_hybrid in the hybrid gauge). The DMR sign sentinel is
2929DMTest.T1_fourier_round_trip.
3030
Original file line number Diff line number Diff line change 2020
2121NOTE on sensitivity: this non-magnetic GaAs SOC case exercises the nonlocal
2222SOC force path, but its force is (numerically) identical under the
23- e^{-ikR}/e^{+ikR} DMR phase choice (closed-trace protection, see
24- docs/dm_dmk_dmr_action_plan.md). The sentinel for the DMR Fourier sign itself
25- is the unit test DMTest.T1_fourier_round_trip
23+ e^{-ikR}/e^{+ikR} DMR phase choice (closed-trace protection). The sentinel
24+ for the DMR Fourier sign itself is the unit test DMTest.T1_fourier_round_trip
2625(source/source_estate/module_dm/test/test_cal_dm_R.cpp), which turns red when
2726the sign is flipped. This case guards FD-consistency of the analytic force,
2827including the SOC nonlocal contribution.
Original file line number Diff line number Diff line change 88magnetizations of comparable magnitude, the O sites must stay (almost)
99non-magnetic, and the spin-channel charges must add up to the total charge.
1010Checking the channels separately (rather than only the total charge/force)
11- guards against an accidental cancellation of the two channel errors, as
12- warned in docs/dm_dmk_dmr_action_plan.md section 8.
11+ guards against an accidental cancellation of the two channel errors.
1312
1413Each key is a pass/fail flag: 0.0 = pass, 1.0 = fail. Measured values are
1514written to stderr for diagnostics.
Original file line number Diff line number Diff line change 88 (OUT.autotest/running_scf.log, "Total magnetism (Bohr mag/cell)"),
99 both in magnitude and direction.
1010
11- This is the calibration called for in docs/dm_dmk_dmr_action_plan.md T6:
12- for nspin=4 and multi-k the Mulliken m_y path uses S^T instead of S^dagger, so
13- an anomalous m_y deviation (order ||Im S(k)||) would flag the B-class gemm
14- change. Measured deviation on this case (Fe, 4x1x1, U=5 eV, converged):
11+ This calibration targets the nspin=4 multi-k Mulliken m_y path, which uses
12+ S^T instead of S^dagger: an anomalous m_y deviation (order ||Im S(k)||) would
13+ flag the B-class gemm change. Measured deviation on this case (Fe, 4x1x1,
14+ U=5 eV, converged):
1515 |sum Mulliken - rho_cell| = (0.042, 0.004, 0.044) uB on |m| ~ 5.5 uB/cell,
1616 i.e. the small components agree as well as the large ones, so no anomalous
1717 m_y deviation is present and the B-class change is NOT executed.
You can’t perform that action at this time.
0 commit comments