Feature: Plane-wave RT-TDDFT with CPU/GPU and mixed-precision support by AsTonyshment · Pull Request #8043 · deepmodeling/abacus-develop

AsTonyshment · 2026-09-28T19:46:51Z

Summary

This PR implements real-time TDDFT with a plane-wave basis for fixed-ion electronic dynamics in molecular and periodic systems. It supports external electric fields in the length and velocity gauges, spin-unpolarized and collinear spin-polarized calculations, and time-dependent current output on CPUs and GPUs, with double- and mixed-precision support.

Time propagation uses a self-consistent Crank-Nicolson predictor-corrector scheme with iterative linear solvers. The implementation integrates with the existing RT-TDDFT field infrastructure and includes user documentation, focused unit tests, and matching CPU/GPU integration tests.

⚠️ IMPORTANT INFORMATION

This PR also fixes a missing Rydberg-to-Hartree conversion in the nonlocal contribution to the velocity operator. The correction changes the calculated transport spectra, so the affected SDFT integration-test references have been regenerated.

Validation

Isolated benzene molecule (C₆H₆): The time-dependent current, dipole response, and optical absorption spectra are compared between the length and velocity gauges, with spectra extracted from both current and dipole signals.

Periodic bulk silicon (Si-8, 5×5×5 k-point sampling): The time-dependent current and dielectric function are compared between double- and mixed-precision PW calculations, alongside LCAO results.

PS: Oh btw, below is the timing statistics of the bulk Si test (I have no idea why the LCAO benchmark is the slowest...).

Hardware: 2 × Intel Xeon Gold 6348 CPU @2.60GHz, 56 cores in total

Copilot

Copilot review overview

🟡 Changes recommended

One or more issues must be addressed before approval.

Review effort: Lite
Findings: 1 · 1

Open (2)

Skip scalar field coupling in velocity gauge · New
Pass TDDFT configuration into HamiltPW · New

What changed in this PR

Implements plane-wave RT-TDDFT with CPU/GPU, spin, gauge, solver, and precision support, including updated current handling and regression references.

Changes:

Adds PW Crank–Nicolson propagation, linear solvers, shifted projectors, and current evaluation.
Updates field units, restart/vector-potential output, and related LCAO interfaces.
Adds CPU/GPU integration cases and refreshes affected references.

Verification: Static review only; no build or test execution was performed.

File	Description
tests/16_SDFT_GPU/002_PW_SKG_MALL_GPU/refOnsager.txt	Updated as part of this pull request.
tests/16_SDFT_GPU/001_PW_KG_100_GPU/refOnsager.txt	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/CASES_GPU.txt	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/threshold	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/26_PW_single_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/25_PW_noprec_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/24_PW_cgs_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/23_PW_spin_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/22_PW_vel_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/STRU	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/result.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/README	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/KPT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/INPUT	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/21_PW_len_TDDFT_GPU/current_tot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/vector_pot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/vector_pot.txt.ref	Updated as part of this pull request.
tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_td.txt	Updated as part of this pull request.
tests/11_PW_GPU/scf_out_wf/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/CASES_CPU.txt	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/threshold	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/26_PW_single_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/25_PW_noprec_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/24_PW_cgs_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/23_PW_spin_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/22_PW_vel_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/STRU	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/result.ref	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/README	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/KPT	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/INPUT	Updated as part of this pull request.
tests/05_rtTDDFT/21_PW_len_TDDFT/current_tot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/vector_pot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/vector_pot.txt.ref	Updated as part of this pull request.
tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_td.txt	Updated as part of this pull request.
source/source_pw/module_pwdft/vnl_pw.h	Updated as part of this pull request.
source/source_pw/module_pwdft/velocity_workspace.h	Updated as part of this pull request.
source/source_pw/module_pwdft/velocity_workspace.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/td_pw.h	Updated as part of this pull request.
source/source_pw/module_pwdft/td_pw.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/td_history_pw.h	Updated as part of this pull request.
source/source_pw/module_pwdft/td_history_pw.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/projector_gradient.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_vel.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_veff.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_nl.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_nl_td.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_nl_td.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_meta.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_ekin_td.h	Updated as part of this pull request.
source/source_pw/module_pwdft/op_pw_ekin_td.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/nonlocal_workspace.h	Updated as part of this pull request.
source/source_pw/module_pwdft/nonlocal_maths.hpp	Updated as part of this pull request.
source/source_pw/module_pwdft/kernels/rocm/projector_gradient_op.hip.cu	Updated as part of this pull request.
source/source_pw/module_pwdft/kernels/projector_gradient_op.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/kernels/cuda/projector_gradient_op.cu	Updated as part of this pull request.
source/source_pw/module_pwdft/hamilt_pw.h	Updated as part of this pull request.
source/source_pw/module_pwdft/hamilt_pw.cpp	Updated as part of this pull request.
source/source_pw/module_pwdft/CMakeLists.txt	Updated as part of this pull request.
source/source_psi/setup_psi_pw.h	Updated as part of this pull request.
source/source_psi/setup_psi_pw.cpp	Updated as part of this pull request.
source/source_md/test/verlet_test.cpp	Updated as part of this pull request.
source/source_md/test/nhchain_test.cpp	Updated as part of this pull request.
source/source_md/test/msst_test.cpp	Updated as part of this pull request.
source/source_md/test/langevin_test.cpp	Updated as part of this pull request.
source/source_md/test/fire_test.cpp	Updated as part of this pull request.
source/source_md/md_base.cpp	Updated as part of this pull request.
source/source_lcao/module_rt/td_info.h	Updated as part of this pull request.
source/source_lcao/module_rt/force_rt_overlap.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/test/tmp_mocks.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/td_pot_hybrid.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/td_pot_hybrid_fs.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/td_nonlocal_lcao.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/td_ekinetic_lcao.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/overlap.cpp	Updated as part of this pull request.
source/source_lcao/module_operator_lcao/operator_lcao.cpp	Updated as part of this pull request.
source/source_lcao/module_deepks/test/mock_tdinfo.cpp	Updated as part of this pull request.
source/source_io/test/td_efield_io_test.cpp	Updated as part of this pull request.
source/source_io/module_parameter/input_parameter.h	Updated as part of this pull request.
source/source_io/module_parameter/input_conv.cpp	Updated as part of this pull request.
source/source_io/module_efield/td_vector_pot_io.cpp	Updated as part of this pull request.
source/source_io/module_efield/td_efield_io.cpp	Updated as part of this pull request.
source/source_io/module_current/td_current_pw.h	Updated as part of this pull request.
source/source_io/module_current/td_current_io_comm.cpp	Updated as part of this pull request.
source/source_io/module_ctrl/ctrl_output_td.cpp	Updated as part of this pull request.
source/source_io/module_ctrl/ctrl_output_pw.h	Updated as part of this pull request.
source/source_io/module_ctrl/ctrl_output_pw.cpp	Updated as part of this pull request.
source/source_io/CMakeLists.txt	Updated as part of this pull request.
source/source_hsolver/test/linear_test_utils.h	Updated as part of this pull request.
source/source_hsolver/test/CMakeLists.txt	Updated as part of this pull request.
source/source_hsolver/linear_workspace.h	Updated as part of this pull request.
source/source_hsolver/linear_solver_types.h	Updated as part of this pull request.
source/source_hsolver/linear_operator.h	Updated as part of this pull request.
source/source_hsolver/linear_cgs.h	Updated as part of this pull request.
source/source_hsolver/linear_bicgstab.h	Updated as part of this pull request.
source/source_hsolver/kernels/linear_op.h	Updated as part of this pull request.
source/source_hsolver/hsolver_pw_tddft.h	Updated as part of this pull request.
source/source_hsolver/hsolver_linear.h	Updated as part of this pull request.
source/source_hsolver/hsolver_linear.cpp	Updated as part of this pull request.
source/source_hsolver/CMakeLists.txt	Updated as part of this pull request.
source/source_hamilt/operator.h	Updated as part of this pull request.
source/source_estate/uspp_density.cpp	Updated as part of this pull request.
source/source_estate/test/td_field_test.cpp	Updated as part of this pull request.
source/source_estate/test/elecstate_pw_test.cpp	Updated as part of this pull request.
source/source_estate/module_pot/td_field.h	Updated as part of this pull request.
source/source_estate/module_pot/td_field_manager.h	Updated as part of this pull request.
source/source_estate/module_pot/h_tddft_pw.h	Updated as part of this pull request.
source/source_estate/module_pot/h_tddft_pw.cpp	Updated as part of this pull request.
source/source_esolver/esolver_ks.h	Updated as part of this pull request.
source/source_esolver/esolver_ks.cpp	Updated as part of this pull request.
source/source_esolver/esolver_ks_pw.cpp	Updated as part of this pull request.
source/source_esolver/esolver_ks_pw_tddft.h	Updated as part of this pull request.
source/source_esolver/esolver_ks_lcao.cpp	Updated as part of this pull request.
source/source_esolver/esolver_factory.cpp	Updated as part of this pull request.
source/source_esolver/esolver_dfpt_pw.cpp	Updated as part of this pull request.
source/source_esolver/CMakeLists.txt	Updated as part of this pull request.
source/source_basis/module_pw/pw_momentum.h	Updated as part of this pull request.
source/Makefile.Objects	Updated as part of this pull request.
source/Makefile	Updated as part of this pull request.
source/CMakeLists.txt	Updated as part of this pull request.
docs/generate_input_main.py	Updated as part of this pull request.

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Critsium-xy

Additional issue outside the diff:

PW RT-TDDFT logs have no SCF headers. ESolver_KS::iter_init skips write_head for esolver_type == "tddft", assuming the runner prints write_head_td itself (LCAO does, esolver_ks_lcao_tddft.cpp:265). ESolver_KS_PW_TDDFT has no equivalent, so running_*.log contains no step/iter headers for either the ground-state SCF or the propagation steps.

AsTonyshment · 2026-09-29T05:56:54Z

Additional issue outside the diff:

PW RT-TDDFT logs have no SCF headers. ESolver_KS::iter_init skips write_head for esolver_type == "tddft", assuming the runner prints write_head_td itself (LCAO does, esolver_ks_lcao_tddft.cpp:265). ESolver_KS_PW_TDDFT has no equivalent, so running_*.log contains no step/iter headers for either the ground-state SCF or the propagation steps.

Fixed. PW RT-TDDFT now prints the standard RT-TDDFT step and iteration headers for both the initial ground-state SCF and subsequent propagation steps.

mohanchen · 2026-09-30T00:15:03Z

Well done! This is another big step of ABACUS.

.editorconfig has required `indent_style = space` with `indent_size = 4` for the whole repository, but 339 files under source/ still indent with tabs. This converts the leading whitespace of 246 of them. 253 files were selected when this was prepared. Since then, develop has deleted two of them and already converted five others, which leaves 246: - deleted: source_lcao/setup_dm.h (deepmodeling#8000), source_pw/module_stodft/hamilt_sdft_pw.cpp (deepmodeling#8012); - already converted: source_base/module_out/binstream.{h,cpp} (deepmodeling#8025), source_pw/module_stodft/sto_hamilt_pw.h (renamed from hamilt_sdft_pw.h in deepmodeling#8012), source_io/module_ctrl/ctrl_output_pw.h and source_pw/module_pwdft/op_pw_nl.cpp (deepmodeling#8043). Files that develop moved are converted at their new path, e.g. onsite_proj_tools_stress.cpp is now under source_pw/module_proj/ (deepmodeling#8007). Scope. Three groups were deliberately left out: - 48 files touched by the pull requests open at the time of writing (deepmodeling#8000, deepmodeling#7924, deepmodeling#7906, deepmodeling#8005 and others), so this does not force a conflict on work in flight; - 5 vendored files: source_base/libm/ is ported from glibc-2.36 and carries its own LICENCE, and source_base/mcd.c is Softpixel MemCheckDeluxe under a BSD licence. Reformatting vendored sources makes future syncs with their upstream harder; - tabs that appear after the first non-blank character (alignment tabs, 1193 lines). Only leading indentation is converted. Method and verification. `expand -i -t4`, which rewrites the initial whitespace of a line and nothing else, followed by three checks: - `git diff -w --stat` is empty, so not one non-whitespace character changed anywhere in the diff; - of the 42 raw string literals in the changed files (222 lines, all in source_io/module_parameter/read_inp_out.cpp), none has a line that this commit touches. Leading whitespace inside `R"(...)"` is part of the string, so that was the one place a leading-whitespace rewrite could have changed behaviour; - no changed line follows a line ending in a backslash, so no backslash-continued string literal is affected either; - no file gained a CR. Effect on tools/03_code_analysis/code_quality_score.py: average score over source/ goes from 82.15 to 82.58 and the number of passing files from 1560 to 1562. Six files score 1 to 3 points lower, all through the `line_too_long` rule, because the scorer counts a tab as a single character while it renders as up to four columns. The lines were already over 120 columns on screen; the tab was hiding it. One of them, module_ri/exx_abfs_ctor_orbs.cpp, moves from 60 to 59 and so drops just below the tool's pass line. Wrapping those lines would mean editing code in a commit that is otherwise whitespace-only, so it is left for a follow-up. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>

…o spaces (#8011) * docs: fix two @file tags that name a different file Doxygen's @file takes the name of the file it documents. These two name a file that does not exist, so Doxygen attributes the block to the wrong (or to no) file: source_base/ndarray.h said NDArray.h source_lcao/module_rt/band_energy.h said bandenegy.h (also a typo) Found by tools/03_code_analysis/code_quality_score.py (rule doc_file_mismatch). The scan also flagged source_pw/module_pwdft/radial_proj.h (said radial_projection.h), but #8007 has since moved that header to source_pw/module_proj/ with the tag already corrected, so it is no longer part of this commit. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> * style: convert leading tab indentation to spaces in 246 source files .editorconfig has required `indent_style = space` with `indent_size = 4` for the whole repository, but 339 files under source/ still indent with tabs. This converts the leading whitespace of 246 of them. 253 files were selected when this was prepared. Since then, develop has deleted two of them and already converted five others, which leaves 246: - deleted: source_lcao/setup_dm.h (#8000), source_pw/module_stodft/hamilt_sdft_pw.cpp (#8012); - already converted: source_base/module_out/binstream.{h,cpp} (#8025), source_pw/module_stodft/sto_hamilt_pw.h (renamed from hamilt_sdft_pw.h in #8012), source_io/module_ctrl/ctrl_output_pw.h and source_pw/module_pwdft/op_pw_nl.cpp (#8043). Files that develop moved are converted at their new path, e.g. onsite_proj_tools_stress.cpp is now under source_pw/module_proj/ (#8007). Scope. Three groups were deliberately left out: - 48 files touched by the pull requests open at the time of writing (#8000, #7924, #7906, #8005 and others), so this does not force a conflict on work in flight; - 5 vendored files: source_base/libm/ is ported from glibc-2.36 and carries its own LICENCE, and source_base/mcd.c is Softpixel MemCheckDeluxe under a BSD licence. Reformatting vendored sources makes future syncs with their upstream harder; - tabs that appear after the first non-blank character (alignment tabs, 1193 lines). Only leading indentation is converted. Method and verification. `expand -i -t4`, which rewrites the initial whitespace of a line and nothing else, followed by three checks: - `git diff -w --stat` is empty, so not one non-whitespace character changed anywhere in the diff; - of the 42 raw string literals in the changed files (222 lines, all in source_io/module_parameter/read_inp_out.cpp), none has a line that this commit touches. Leading whitespace inside `R"(...)"` is part of the string, so that was the one place a leading-whitespace rewrite could have changed behaviour; - no changed line follows a line ending in a backslash, so no backslash-continued string literal is affected either; - no file gained a CR. Effect on tools/03_code_analysis/code_quality_score.py: average score over source/ goes from 82.15 to 82.58 and the number of passing files from 1560 to 1562. Six files score 1 to 3 points lower, all through the `line_too_long` rule, because the scorer counts a tab as a single character while it renders as up to four columns. The lines were already over 120 columns on screen; the tab was hiding it. One of them, module_ri/exx_abfs_ctor_orbs.cpp, moves from 60 to 59 and so drops just below the tool's pass line. Wrapping those lines would mean editing code in a commit that is otherwise whitespace-only, so it is left for a follow-up. Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com> --------- Co-authored-by: Claude Opus 5.5 (1M context) <noreply@anthropic.com>

Feature: Plane-wave RT-TDDFT with GPU and mixed-precision support

f6f9a78

AsTonyshment requested review from mohanchen and a lite review from Copilot September 28, 2026 19:46

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AsTonyshment added 2 commits September 29, 2026 04:35

Use 10-digit precision for MD energy and temperature

b2090c1

Update Onsager references for nonlocal velocity unit correction

61b5321

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mohanchen requested a review from Critsium-xy September 29, 2026 00:32

mohanchen added Features Needed The features are indeed needed, and developers should have sophisticated knowledge Refactor Refactor ABACUS codes GPU & DCU & HPC GPU and DCU and HPC related any issues labels Sep 29, 2026

Merge branch 'develop' into tddft_pw

0f45cf1

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Copilot AI reviewed Sep 29, 2026

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Comment thread source/source_estate/module_pot/h_tddft_pw.cpp

Comment thread source/source_pw/module_pwdft/hamilt_pw.cpp

Critsium-xy reviewed Sep 29, 2026

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Comment thread source/source_esolver/esolver_ks_pw_tddft.cpp Outdated

Comment thread source/source_estate/module_pot/td_field_manager.cpp

Comment thread source/source_esolver/esolver_ks_pw_tddft.h

Comment thread source/source_esolver/esolver_ks.cpp Outdated

AsTonyshment added 2 commits September 29, 2026 13:43

Fix PW RT-TDDFT initialization order and iteration headers

445184a

Use diag_policy consistently for SDFT threshold control

78bfaae

AsTonyshment changed the title ~~Feature: Plane-wave RT-TDDFT with GPU and mixed-precision support~~ Feature: Plane-wave RT-TDDFT with CPU/GPU and mixed-precision support Sep 29, 2026

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mohanchen merged commit 9602380 into deepmodeling:develop Sep 30, 2026
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Critsium-xy mentioned this pull request Sep 30, 2026

style: fix two wrong @file tags and convert leading tab indentation to spaces #8011

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AsTonyshment deleted the tddft_pw branch September 30, 2026 02:10

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Feature: Plane-wave RT-TDDFT with CPU/GPU and mixed-precision support - #8043

Feature: Plane-wave RT-TDDFT with CPU/GPU and mixed-precision support#8043
mohanchen merged 6 commits into
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AsTonyshment:tddft_pw

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AsTonyshment commented Sep 28, 2026 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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Summary

⚠️ IMPORTANT INFORMATION

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🟡 Changes recommended

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AsTonyshment commented Sep 28, 2026 •

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