Feature: Enable noncollinear magnetism and SOC in PW RT-TDDFT with the ETRS propagator and adaptive time stepping by AsTonyshment · Pull Request #8223 · deepmodeling/abacus-develop

Feature: Support nspin=4 PW RT-TDDFT with SOC, magnetization, spin-current, and torque outputs

AsTonyshment

committed

7335693

Test: Add unit tests and SOC integration tests for nspin=4 PW RT-TDDFT

AsTonyshment

committed

4ea3407

Continue when `scf_nmax` is reached with consistent endpoint states

AsTonyshment

committed

019fc9b

Feature: Add automatic half-step retries for unconverged PW RT-TDDFT propagation

AsTonyshment

committed

c9d9b51

Feature: Add independent td_scf_nmax limits for PW and LCAO RT-TDDFT

AsTonyshment

committed

85c45c8

Change default gga_grad in RT-TDDFT to 2

AsTonyshment

committed

c5ff35e

Refactor: Move PW RT-TDDFT code and tests into dedicated modules

AsTonyshment

committed

2ee8611

Feature: Add PW RT-TDDFT ETRS propagation with Lanczos and Taylor exponentials

AsTonyshment

committed

0aa3f28

Refactor RT-TDDFT parameter checks to use the InputDomain API

AsTonyshment

committed

42b6b36

Perf: Accelerate PW RT-TDDFT ETRS Lanczos propagation

AsTonyshment

committed

b879c15

Remove redundant workspaces, projection overload, and unused CN settings from ETRS tests

AsTonyshment

committed

8829896

Refactor test fixtures to isolate parameter state and remove unnecessary global dependencies

AsTonyshment

committed

1947ef7

Decouple density restart output from convergence flags and improve TDDFT workflow readability

AsTonyshment

committed

afb8364

Refactor PW RT-TDDFT solver by extracting state handling, diagnostics, and output control with consistent naming

AsTonyshment

committed

ddd98a0

Separate PW-specific Eij output from shared formatting to fix LCAO test linking

AsTonyshment

committed

c63211d

Refactor PW RT-TDDFT interfaces to replace redundant parameter bundles with explicit dependencies and clarify naming

AsTonyshment

committed

d829d0b

Fix PW RT-TDDFT workspace initialization for single-band calculations and empty plane-wave partitions

AsTonyshment

committed

f486f02

Move exponential workspace into Lanczos and remove unused TD history include

AsTonyshment

committed

f481af3

Set a per-case current tolerance of 5e-10 for the PW ETRS retry regression test

AsTonyshment

committed

0a73667

Improve PW regression accuracy and tolerances, refresh references and timings, and replace CUDA triangular inversion with cuBLAS TRSM

AsTonyshment

committed

529d464

Resolve CI/CD failure by setting a per-case current tolerance for `31_PW_retry_TDDFT`

AsTonyshment

committed

6a5264d

Retrigger CI check

AsTonyshment

committed

93b4e1e

Strengthen CUDA TRTRI and magnetic PW RT-TDDFT integration test coverage

AsTonyshment

committed

1ad957b

Reduce Charge header dependencies and name intermediate values

AsTonyshment

committed

5ebbcd2

Retrigger CI checks

AsTonyshment

committed

6b8d283

Retrigger CI checks

AsTonyshment

committed

c5508ca

Revert CUDA trtri unit test

AsTonyshment

committed

a9318a9

Restore direct Charge header includes to follow ABACUS coding guidelines

AsTonyshment

committed

d603b2f

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Feature: Enable noncollinear magnetism and SOC in PW RT-TDDFT with the ETRS propagator and adaptive time stepping - #8223

Feature: Enable noncollinear magnetism and SOC in PW RT-TDDFT with the ETRS propagator and adaptive time stepping#8223
mohanchen merged 33 commits into
deepmodeling:developfrom
AsTonyshment:feat/rt_nspin4

Commits on Oct 28, 2026

Feature: Support nspin=4 PW RT-TDDFT with SOC, magnetization, spin-current, and torque outputs

Test: Add unit tests and SOC integration tests for nspin=4 PW RT-TDDFT

Continue when `scf_nmax` is reached with consistent endpoint states

Feature: Add automatic half-step retries for unconverged PW RT-TDDFT propagation

Feature: Add independent td_scf_nmax limits for PW and LCAO RT-TDDFT

Change default gga_grad in RT-TDDFT to 2

Refactor: Move PW RT-TDDFT code and tests into dedicated modules

Feature: Add PW RT-TDDFT ETRS propagation with Lanczos and Taylor exponentials

Refactor RT-TDDFT parameter checks to use the InputDomain API

Perf: Accelerate PW RT-TDDFT ETRS Lanczos propagation

Remove redundant workspaces, projection overload, and unused CN settings from ETRS tests

Refactor test fixtures to isolate parameter state and remove unnecessary global dependencies

Decouple density restart output from convergence flags and improve TDDFT workflow readability

Refactor PW RT-TDDFT solver by extracting state handling, diagnostics, and output control with consistent naming

Separate PW-specific Eij output from shared formatting to fix LCAO test linking

Refactor PW RT-TDDFT interfaces to replace redundant parameter bundles with explicit dependencies and clarify naming

Fix PW RT-TDDFT workspace initialization for single-band calculations and empty plane-wave partitions

Move exponential workspace into Lanczos and remove unused TD history include

Set a per-case current tolerance of 5e-10 for the PW ETRS retry regression test

Improve PW regression accuracy and tolerances, refresh references and timings, and replace CUDA triangular inversion with cuBLAS TRSM

Resolve CI/CD failure by setting a per-case current tolerance for `31_PW_retry_TDDFT`

Retrigger CI check

Strengthen CUDA TRTRI and magnetic PW RT-TDDFT integration test coverage

Reduce Charge header dependencies and name intermediate values

Retrigger CI checks

Retrigger CI checks

Revert CUDA trtri unit test

Restore direct Charge header includes to follow ABACUS coding guidelines

Commits on Oct 29, 2026

Replace auto with explicit types

Standardize unit test directories and filenames

Use ABACUS math wrappers and share the cuBLAS handle across translation units

Organize `HSolver` numerical algorithms under `module_linalg` and move PW propagation helpers to `module_rt`

Trigger GitHub CI