Test: Refactor DeePKS Unit Tests

[AsTonyshment]

Linked Issue

Fix #7573

Changes

This PR refactors the DeePKS unit tests so they are registered and executed as normal GTest/CTest module tests through AddTest(). The old 09_DeePKS_test1 path could pass in CI without running any DeePKS unit-test cases because it depended on Autotest1.sh and a missing CASES1 file.

• Split the legacy monolithic test_deepks executable into individual DeePKS unit-test targets.
• Register 28 DeePKS unit tests directly with CTest through the module AddTest() flow.
• Move DeePKS unit-test fixtures into source/source_lcao/module_deepks/test/support/.
• Remove the obsolete script-based DeePKS unit-test runner and its unused local test helpers.

[Copilot]

Pull request overview

This PR refactors DeePKS unit tests to run as standard GTest/CTest module tests (via AddTest()), replacing the legacy script-driven 09_DeePKS_test1 path that could pass CI without executing any unit-test checks. It also reorganizes DeePKS test fixtures/reference outputs under module_deepks/test/support/ and removes obsolete standalone build artifacts.

Changes:

• Removes 09_DeePKS_test1* CTest entries and deletes the script-based runner (Autotest1.sh) that could silently skip cases.
• Splits the former monolithic DeePKS test executable into multiple AddTest()-registered GTest executables, parameterized by check + case directory.
• Moves/introduces DeePKS unit-test fixtures and reference outputs under source/source_lcao/module_deepks/test/support/.

Reviewed changes

Copilot reviewed 39 out of 102 changed files in this pull request and generated 3 comments.

Show a summary per file

File	Description
tests/09_DeePKS/CMakeLists.txt	Removes legacy unit-test registration through Autotest1.sh.
tests/09_DeePKS/Autotest1.sh	Deletes obsolete script runner that could skip all cases and still exit 0.
source/source_lcao/module_deepks/test/support/.gitignore	Ensures reference .dat files under support/ are not ignored despite global *.dat ignore.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/STRU	Updates pseudopotential/orbital relative paths for relocated fixtures.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/INPUT	Adds case-level INPUT controlling gamma-only behavior for the test runner.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/KPT	Adds k-point definition for the NO_KP (multi-k) fixture.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/stress_delta_ref.dat	Adds reference output for stress-delta check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/phialpha_ref.dat	Adds reference output for phialpha check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/pdm_ref.dat	Adds reference output for projected density matrix check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/orbpre_ref.dat	Adds reference output for orbital-precalc check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/o_delta_ref.dat	Adds reference output for o-delta check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/iRmat_ref.dat	Adds reference output for iRmat check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/gvx_ref.dat	Adds reference output for gvx check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/gvepsl_ref.dat	Adds reference output for gvepsl check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/gedm_ref.dat	Adds reference output for gedm check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/F_delta_ref.dat	Adds reference output for F-delta check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_ref.dat	Adds reference output for E-delta check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/E_delta_bands_ref.dat	Adds reference output for E-delta bands check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_x_ref.dat	Adds reference output for dphialpha-x check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_y_ref.dat	Adds reference output for dphialpha-y check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dphialpha_z_ref.dat	Adds reference output for dphialpha-z check.
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_0	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_1	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_2	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_3	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_4	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_5	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_6	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_7	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/dm_8	Adds density-matrix input fixture (k-resolved).
source/source_lcao/module_deepks/test/support/NO_KP_deepks_UT/descriptor_ref.dat	Adds reference output for descriptor check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/STRU	Updates pseudopotential/orbital relative paths for relocated fixtures.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/INPUT	Adds case-level INPUT controlling gamma-only behavior for the test runner.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/KPT	Adds k-point definition for the gamma-only fixture.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/stress_delta_ref.dat	Adds reference output for stress-delta check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/phialpha_ref.dat	Adds reference output for phialpha check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/pdm_ref.dat	Adds reference output for projected density matrix check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/orbpre_ref.dat	Adds reference output for orbital-precalc check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/o_delta_ref.dat	Adds reference output for o-delta check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/iRmat_ref.dat	Adds reference output for iRmat check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/gvepsl_ref.dat	Adds reference output for gvepsl check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/gedm_ref.dat	Adds reference output for gedm check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/F_delta_ref.dat	Adds reference output for F-delta check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_ref.dat	Adds reference output for E-delta check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/E_delta_bands_ref.dat	Adds reference output for E-delta bands check.
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/dm	Adds density-matrix input fixture (gamma-only).
source/source_lcao/module_deepks/test/support/NO_GO_deepks_UT/descriptor_ref.dat	Adds reference output for descriptor check.
source/source_lcao/module_deepks/test/parallel_orbitals.h	Removes legacy local copy of parallel-orbital helper (no longer needed).
source/source_lcao/module_deepks/test/klist.h	Removes legacy local copy of klist helper (switches to shared source_cell/klist.h).
source/source_lcao/module_deepks/test/Makefile.Objects	Removes obsolete standalone Makefile build artifacts for the old test executable.
source/source_lcao/module_deepks/test/Makefile	Removes obsolete standalone Makefile build artifacts for the old test executable.
source/source_lcao/module_deepks/test/mock_tdinfo.cpp	Reformats/adjusts TD_info mock and keeps required static definitions.
source/source_lcao/module_deepks/test/mock_berryphase.cpp	Adds berryphase static definition for linkability in unit tests.
source/source_lcao/module_deepks/test/main_deepks.cpp	Replaces legacy “run checks via custom main” with a GTest-based harness and per-check runner dispatch.
source/source_lcao/module_deepks/test/deepks_test.h	Refactors test fixture to use shared klist and modernizes state used across split test targets.
source/source_lcao/module_deepks/test/deepks_test.cpp	Adds reference-file comparison helper and defines shared GridD instance.
source/source_lcao/module_deepks/test/deepks_test_runner.h	Introduces shared “build dependencies then run check” helpers to reduce duplication across split tests.
source/source_lcao/module_deepks/test/deepks_test_prep.cpp	Refactors DeePKS unit-test preparation with stronger assertions and explicit parameter setup.
source/source_lcao/module_deepks/test/deepks_test_phialpha.cpp	Adds standalone phialpha unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_pdm.cpp	Adds standalone PDM unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_descriptor.cpp	Adds standalone descriptor unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_gdmx.cpp	Adds standalone gdmx unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_gvx.cpp	Adds standalone gvx unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_gdmepsl.cpp	Adds standalone gdmepsl unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_gvepsl.cpp	Adds standalone gvepsl unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_orbpre.cpp	Adds standalone orbpre unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_vdpre.cpp	Adds standalone vdpre unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_vdrpre.cpp	Adds standalone vdrpre unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_edelta.cpp	Adds standalone edelta unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_e_deltabands.cpp	Adds standalone e_deltabands unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_force_stress_delta.cpp	Adds standalone force/stress-delta unit-test runner target logic.
source/source_lcao/module_deepks/test/deepks_test_o_delta.cpp	Adds standalone o-delta unit-test runner target logic.
source/source_lcao/module_deepks/test/CMakeLists.txt	Registers 28 DeePKS unit tests via AddTest() and wires per-check/per-case compile definitions.
.gitignore	Ignores test.sum artifacts in repository root.

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[mohanchen]

LGTM