Refactor output formats of deltaspin method - #7857
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Include source_base/global_variable.h in lambda_loop_helper.cpp so the helper methods can reach GlobalV::ofs_running. For now only print_header is mirrored; subsequent commits will migrate the remaining helper functions one at a time so every step builds independently. stdout is preserved so interactive users and CaptureStdout-based unit tests (lambda_loop_hlp_test.cpp / deltaspin_core_test.cpp) keep observing the same terminal output they expect.
Duplicate the two std::cout lines ("Inner optimization for lambda ends."
and the closing separator) to GlobalV::ofs_running. The internal
print_2d calls are left alone for now; they will be redirected in a
separate commit that touches the shared helper so the change is
centralized.
The unit-test assertions for print_termination in lambda_loop_hlp_test.cpp
are commented out, so there is no test drift to account for in this step.
Duplicate Step (Outer -- Inner) RMS/TIME line, both convergence exit messages, and both cumulative Total TIME lines into GlobalV::ofs_running alongside the existing std::cout stream. print_termination() at the exit point already emits duplicates thanks to the previous commit; no extra forwarding needed here. CaptureStdout-based tests in lambda_loop_hlp_test.cpp remain valid because stdout is preserved unmodified.
The two diagnostic lines emitted when the trial step is clipped
("alpha after restrict" and "boundary after") now also land in
running_scf.log. The check_restriction signature stays untouched so
ABACUS rule 5 (no default-argument additions to existing interfaces)
is satisfied and lambda_loop.cpp does not need a call-site update.
Duplicate the verbose debug block (print=true) and the early-exit
"Reach limitation of current step" message into running_scf.log.
Intentionally not touched in this commit:
* printf-based [GRAD-DECAY] and [ALPHA-OPT] warnings inside
check_gradient_decay and cal_alpha_opt — they are only triggered
under guard conditions that do not fire for the reference
14_PW_DS_S4_XYZ test case and are addressed separately.
* The print_2d call in the debug block — that helper has its own
dedicated redirect commit next.
Include source_base/global_variable.h in basic_funcs.cpp and emit a
duplicate copy of every print_2d line to GlobalV::ofs_running in
addition to the caller-supplied ostream (which defaults to std::cout).
All existing callers benefit from this single change:
* lambda_loop.cpp : initial lambda, initial spin, target spin
* lambda_loop_helper : after-optimization spin/lambda, diagonal
gradient diagnostics in check_gradient_decay
Formatting is preserved byte-for-byte by constructing each ATOM line
into a local std::string before streaming to both sinks.
MODULE_LCAO_deltaspin_basic_func_test keeps passing because
stdout still contains the expected output lines.
Include source_base/global_variable.h in lambda_loop.cpp and emit duplicate copies into running_scf.log for: * "Total TIME(s) = ..." (gradient-decay exit branch) * "Current RMS: ..." (post-inner-loop PW verification) * "Error: RMS error is too large, rerun the loop" The per-step check_rms_stop/print_termination outputs and the initial lambda/target spin tables already go to both sinks via earlier commits. No helper signatures changed (ABACUS rule 5 compliance) and no call-site updates are required.
…g_scf.log Duplicate every [DS-DIAG] line from run_lambda_linear_scan into GlobalV::ofs_running alongside std::cout, so the normally-off diagnostic lambda-scan helper also persists its findings to running_scf.log. Scope includes: scan-start banner and parameters, the auto-constrain notice, per-atom constrain/target dumps, per-step header and Mi output, consistency-check summary lines, and the completion banner. Only stdout (default) copies are tested; no unit-test modifications required because all CaptureStdout expectations remain satisfied.
Append a copy of the per-SCF-iteration summary buffer produced by print_scf_iterinfo (the line with ITER, TMAGX/TMAGY/TMAGZ/AMAG, ETOT, EDIFF, DRHO, TIME) to GlobalV::ofs_running so users can get a compact convergence overview from running_scf.log without having to scroll back through the interactive terminal output. The std::flush is preserved on both sinks so large MPI jobs still see progress line by line during long runs. elecstate already includes source_base/global_variable.h so no new #include was necessary.
Replace previous dual-write (cout + ofs_running) with strict routing: information goes to either screen or log, not both. Screen keeps only: - SCF iteration compact table (ITER TMAGX ... DRHO TIME/s) - per-outer-step convergence summary (Meet/Reach criterion, Total TIME) - error/early-termination notices (Reach limitation, Error: RMS) Log receives (with leading-space style consistent with running_scf.log): - per-inner-step Step (Outer -- Inner) RMS = ... TIME(s) = ... - initial/after-optimization spin and lambda tables (per-atom info kept off screen to avoid flooding on large systems) - alpha after restrict / boundary after diagnostics - diagonal gradient / maximum gradient appears at / maximum gradient - Current RMS, Total TIME(s) - all [DS-DIAG] linear-scan debug lines print_2d now writes only to the stream passed by caller; no implicit dual output. Test assertion updated to expect leading space in ATOM rows.
Add a new RMS column to the SCF iteration table on screen, placed after DRHO (and DKIN if present) and before TIME. The column shows the most recent DeltaSpin lambda-loop RMS in scientific notation. Non-DeltaSpin calculations do not show this column. Implementation: - SpinConstrain: add last_rms_error_ member + get_last_rms_error() getter, set in run_lambda_loop when check_rms_stop returns true. - ESolver_KS: add ds_rms_ member, reset in iter_init to 0.0 when sc_mag_switch is on (column shown, value 0 before lambda loop runs) or -1.0 otherwise (column hidden). - ESolver_KS_PW / ESolver_KS_LCAO: after run_lambda_loop, fetch sc.get_last_rms_error() into ds_rms_. - print_etot / print_scf_iterinfo: add ds_rms parameter (default -1.0); when >= 0, append an RMS column (same width/format as DRHO) to both header and data rows. - Move the 'DeltaSpin: lambda loop converged' summary line from screen to running_scf.log (with leading space and trailing blank line). Abnormal summaries (max steps, early-termination, RMS too large) remain on screen so users see them immediately.
mohanchen
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Refactor output formats of deltaspin method.
Now the screen output of deltaspin method looks like this (17_DS_DFTU/14_PW_DS_S4_XYZ), an extra parameter RMS apperas only in the deltaspin method：
