diff --git a/.gitignore b/.gitignore
index 78283c1cc0d..e2970790b34 100644
--- a/.gitignore
+++ b/.gitignore
@@ -29,3 +29,4 @@ toolchain/abacus_env.sh
 .trae
 .codex
 compile_commands.json
+tests/integrate/general_info.local
diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md
index c53846664c5..e86dd959ca2 100644
--- a/docs/CONTRIBUTING.md
+++ b/docs/CONTRIBUTING.md
@@ -396,7 +396,7 @@ The integrate test is a test suite for testing the whole ABACUS package. The exa
     - For PW calculations, should set `pw_seed 1` in INPUT file to ensure the reproducibility of the test.
 3. Generate the reference results for the new test.
     - Run the new test with GNU compiler and 4 MPI processes 2 OpenMP threads. The command is `OMP_NUM_THREADS=2 mpirun -np 4 abacus > log.txt`.
-    - Execute tests/integrate/tools/catch_properties.sh script to generate the reference results. At the new test directory, run `bash ../tools/catch_properties.sh result.ref`.
+    - Execute tests/integrate/validation_tools/catch_properties.sh script to generate the reference results. At the new test directory, run `bash ../../integrate/validation_tools/catch_properties.sh result.ref`.
       A `result.ref` file may be like:
         ```text
          etotref -3439.007931317310
@@ -410,7 +410,7 @@ The integrate test is a test suite for testing the whole ABACUS package. The exa
             if ! test -z "$has_band"  && [  $has_band == 1 ]; then      # if band is outputed, then check if the band is correct
 	            bandref=refBANDS_1.dat                                  # this file should be prepared in new test directory
 	            bandcal=OUT.autotest/BANDS_1.dat                        # this file is generated by each run of test
-                python3 ../tools/CompareFile.py $bandref $bandcal 8     # compare the new band file with the reference file
+                python3 ../../integrate/validation_tools/CompareFile.py $bandref $bandcal 8     # compare the new band file with the reference file
 	            echo "CompareBand_pass $?" >>$1                         # record the comparison result, $? is the return value of last command
             fi
             ```
diff --git a/source/source_base/test/mathzone_add1_test.cpp b/source/source_base/test/mathzone_add1_test.cpp
index 91b8135d4dc..deec07de514 100644
--- a/source/source_base/test/mathzone_add1_test.cpp
+++ b/source/source_base/test/mathzone_add1_test.cpp
@@ -69,7 +69,7 @@ TEST_F(MathzoneAdd1Test, Constructor)
 /// first kind boundary condition: f'(0) = f'(n) = 0.0
 TEST_F(MathzoneAdd1Test, CubicSplineBoundary1)
 {
-    // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
+    // data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
     // data for d orbital of Si : L = 2, N = 0
     psi_in[0] = 0;
     psi_in[1] = -2.583946346740e-01;
@@ -232,7 +232,7 @@ TEST_F(MathzoneAdd1Test, expx)
 /// second kind boundary condition: f''(0) = f''(n) = 0.0
 TEST_F(MathzoneAdd1Test, CubicSplineBoundary2)
 {
-    // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
+    // data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
     // data for 1st p orbital of Si: L = 1, N= 0
     psi_in[0] = 0;
     psi_in[1] = 2.023466616834e-01;
@@ -279,7 +279,7 @@ TEST_F(MathzoneAdd1Test, CubicSplineBoundary2)
 
 TEST_F(MathzoneAdd1Test, UniRadialF)
 {
-    // data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
+    // data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
     // data for 1st p orbital of Si: L = 1, N= 0
     psi_in[0] = 0;
     psi_in[1] = 2.023466616834e-01;
diff --git a/tests/README b/tests/README
deleted file mode 100644
index 490cf91b182..00000000000
--- a/tests/README
+++ /dev/null
@@ -1,151 +0,0 @@
---------------------------------------
- Purposes for this test directory is:
---------------------------------------
-1,  cover most features of ABACUS
-2,  autotest script to check if the version is correct.
-    (reference result calculated by one core and saved in result.ref)
-    (user can change NUMBEROFPROCESS value in integrate/general_info to test by multi cores)
-
---------------------------------------
- Folders in this directory
---------------------------------------
-01_PW: KSDFT calculations in PW basis with multple k-point setting.
-02_NAO_Gamma: KSDFT calculations in NAO basis with gamma-only k-point setting.
-03_NAO_multik: KSDFT calculations in NAO basis with multiple k-point setting.
-04_FF: Force fields, including Lennard-Jones potentials, Deep Potentials and Neuroevolution Potential.
-05_rtTDDFT: Real-time TDDFT tests.
-06_SDFT: Stochastic DFT tests.
-07_OFDFT: Orbital-free DFT tests.
-08_RI: Resolution-of-identity (RI) based tests, including hybrid functionals, LR-TDDFT, RPA and BSE.
-09_DeePKS: DeePKS tests.
-10_others: Other tests such as LCAO in pw.
-11_PW_GPU: KSDFT calculations in PW basis with multple k-point setting using GPU.
-12_NAO_Gamma_GPU: KSDFT calculations in NAO basis with gamma-only k-point setting using GPU.
-13_NAO_multik_GPU: KSDFT calculations in NAO basis with multiple k-point setting using GPU.
-15_rtTDDFT_GPU: Real-time TDDFT tests using LCAO basis running on GPU.
-16_SDFT_GPU: Integrate tests for stochastic DFT running on GPU. 
-CMakeLists.txt: Cmake file for this directory.
-integrate: Store acripts for integrte tests.
-libxc: Examples related to LibXC, will be refactored soon.
-performance: Examples related to performance of ABACUS, will be refactored soon.
-PP_ORB: Collection of all the used pseudopotentials and numerical atomic orbitals.
-README: This file
-
-
---------------------------------------
- How to run tests
---------------------------------------
-
-1. Modify the file '/integrate/general_info' and set appropriate parameters.
-2. Set the appropriate 'abacus' in the Autotst.sh.
-3. Enter each integrate test directory, try this script for autotests
-../integrate/Autotest.sh
-4. if you want to focus on No.xxx example, such as 101_PW_OU:
-cd 101_PW_OU and then type
-./../integrate/Single.sh $parameter
-# you can choose $parameter among "" (empty), debug or ref
-# 'ref': generate result.ref file (the answer you need)
-
-
---------------------------------------
- How to modify an existing test case
---------------------------------------
-
-When merging or renaming a test case:
-
-1. Move/rename the directory: `git mv <old_dir> <new_dir>`
-2. Update the INPUT file with new parameters (keep the original style)
-3. Update README to describe the new test purpose
-4. Update `CASES_CPU.txt` and `CASES_GPU.txt`: remove old name, add new name
-5. Remove the old directory: `git rm -rf <old_dir>`
-6. Regenerate `result.ref`: `OMP_NUM_THREADS=1 ../../integrate/Single_job.sh ref`
-7. Commit the changes
-
-For smearing tests: insulators (e.g., H2) can accept any smearing method without changing the result. Metals require smearing for convergence.
-
-Marking unimplemented features:
-- If a feature is not yet implemented (e.g., a certain code path, GPU backend, or functional lacks stress/force support), add the corresponding INPUT parameter but comment it out with an explanation, e.g.:
-
-  `#cal_stress        1 # implicit solvation stress is not implemented yet`
-
-  This documents the intended coverage, makes the gap visible to readers, and lets the test be enabled later by simply uncommenting once the feature lands.
-
---------------------------------------
- Some comman names appear in the tests 
---------------------------------------
-_PW    plain wave bases
-_NO    numerical atoms orbitals bases
-_NP    expand numerical atoms orbitals in plane-wave basis
-
-_OU    old upf pseudopotential file
-_15    SG15 pseudopotential file
-_VW    vwr pseudopotential file
-_DJ    DOJO pseudopotential file
-
-_FD    smearing methodL Fermi-dirac
-_FX    smearing method: Fixed occupations
-_M2    smearing method: mp2
-_MP    smearing method: Methfessel-Paxton (MP)
-_MV    smearing method: Marzari-Vanderbilt
-_SG    smearing method: Gaussian
-
-_SY    turn on symmetry
-_CG    cg diagonalization method
-_DA    david diagonalization method
-
-_S1    one spin channel
-_S2    two spin channels
-_S4    four spin channels
-
-_GE    genelpa diagonalization method
-_SC    scalapack diagonalization method
-
-_RE    relax calculation
-_CR    cell-relax calculation
-_CF    calculate and output force
-_CS    calculate and output stress
-_MD    molecular dynamics
-_TD    real-time TDDFT
-_LR    linear response TDDFT
-
-_OH    output Halmitonian matrix
-_OB    output bands file
-_OD    output DOS file
-_OW    output wave functions
-_OC    output charge density
-_OK    output kinetic energy density
-
-_GO    gamma_only method
-_KP    all K-Points method
-
-_FM    ferromagnetic nspin=2
-_AF    anti-ferromagnetic nspin=2 anti initial magnetism
-
-_PU    DFT plus U
-_BS    BSSE
-
-_PL    mixing_type plain mixing
-_KK    mixing_type kerker mixing
-_PU    mixing_type pulay mixing
-_PK    mixing_type pulay-kerker mixing
-_BD    mixing_type broyden mixing
-
-_SO    spin orbit coupling (SOC)
-
-_XX    EXX
-_VD    VDW (both d2 or d3)
-
-_MG    move ions method: cg
-_MF    move ions method: FIRE
-_MB    move ions method: bfgs
-_MT    move ions method: bfgs_traj
-
-_1O    first-order charge extrapolation
-_2O    second-order charge extrapolation
-
-Orbital free DFT properties
-
-_OF    orbital free density functional theory (OFDFT)
-_OP    optimization method used in OFDFT
-_KE    kinetic energy functional used in OFDFT
-_CO    convergence check
diff --git a/tests/README.md b/tests/README.md
new file mode 100644
index 00000000000..c46d9689e57
--- /dev/null
+++ b/tests/README.md
@@ -0,0 +1,220 @@
+# ABACUS tests
+
+## Purpose
+
+The purposes for this test directory are:
+
+1. Cover most features of ABACUS.
+2. Provide an autotest script to check if the version is correct.
+   (Reference results are calculated by one core and saved in `result.ref`.
+   You can change `NUMBEROFPROCESS` in `integrate/general_info` to test with
+   multiple cores, and set the executable once via
+   `export ABACUS_EXE=/path/to/abacus`.)
+
+## Folders in this directory
+
+| Folder | Description |
+| --- | --- |
+| `01_PW` | KSDFT calculations in PW basis with multiple k-point setting. |
+| `02_NAO_Gamma` | KSDFT calculations in NAO basis with gamma-only k-point setting. |
+| `03_NAO_multik` | KSDFT calculations in NAO basis with multiple k-point setting. |
+| `04_FF` | Force fields, including Lennard-Jones potentials, Deep Potentials and Neuroevolution Potential. |
+| `05_rtTDDFT` | Real-time TDDFT tests. |
+| `06_SDFT` | Stochastic DFT tests. |
+| `07_OFDFT` | Orbital-free DFT tests. |
+| `08_RI` | Resolution-of-identity (RI) based tests, including hybrid functionals, LR-TDDFT, RPA and BSE. |
+| `09_DeePKS` | DeePKS tests. |
+| `10_others` | Other tests such as LCAO in pw. |
+| `11_PW_GPU` | KSDFT calculations in PW basis with multiple k-point setting using GPU. |
+| `12_NAO_Gamma_GPU` | KSDFT calculations in NAO basis with gamma-only k-point setting using GPU. |
+| `13_NAO_multik_GPU` | KSDFT calculations in NAO basis with multiple k-point setting using GPU. |
+| `15_rtTDDFT_GPU` | Real-time TDDFT tests using LCAO basis running on GPU. |
+| `16_SDFT_GPU` | Integrate tests for stochastic DFT running on GPU. |
+| `CMakeLists.txt` | CMake file for this directory. |
+| `integrate` | Stores scripts for integrate tests. |
+| `libxc` | Examples related to LibXC, will be refactored soon. |
+| `performance` | Examples related to performance of ABACUS, will be refactored soon. |
+| `PP_ORB` | Collection of all the used pseudopotentials and numerical atomic orbitals. |
+| `README.md` | This file. |
+
+## `CASES_CPU.txt` / `CASES_GPU.txt`
+
+Each category directory (`01_PW`, `02_NAO_Gamma`, ...) contains its own
+`CASES_CPU.txt` and/or `CASES_GPU.txt`. These are plain lists of the sub-case
+names (the test directories) to run, one per line:
+
+- `CASES_CPU.txt`: cases run on CPU builds.
+- `CASES_GPU.txt`: cases run on GPU builds.
+
+`Autotest.sh` reads the list from the file given by `-f <file>` (default
+`CASES_CPU.txt` in the current working directory) and runs each named case.
+Ctest invokes `Autotest.sh` per category directory with the appropriate `-f`
+file, e.g. `tests/11_PW_GPU/CMakeLists.txt` uses `-f CASES_GPU.txt`.
+
+When you add/rename a test case, add/remove its directory name in the relevant
+`CASES_*.txt` of its category, otherwise it will not be picked up.
+
+## How to run tests
+
+1. Set the ABACUS executable. The recommended way is a single environment
+   variable, which both `Autotest.sh` and `general_info` (via `run_check.sh`)
+   read:
+
+   ```bash
+   export ABACUS_EXE=/path/to/abacus
+   ```
+
+   If `ABACUS_EXE` is not set, both fall back to the bare command name
+   `abacus`, which the shell resolves by searching the directories listed in
+   `$PATH` (run `which abacus` to see what it resolves to). This PATH fallback
+   is what CI uses after `cmake --install`.
+
+   Ways to point at a specific executable, highest priority first:
+
+   a) Command-line flag (`Autotest.sh` only):
+
+      ```bash
+      ../integrate/Autotest.sh -a /path/to/abacus -n 4
+      ```
+
+      Overrides everything for that invocation. `Single_job.sh`/`run_check.sh`
+      do not accept `-a`.
+   b) Environment variable (works for `Autotest.sh` and `run_check.sh`):
+
+      ```bash
+      export ABACUS_EXE=/path/to/abacus
+      ```
+
+      Add it to `~/.bashrc` to make it persistent across sessions.
+   c) Local override file (`Autotest.sh` only; not tracked by git):
+      create `integrate/general_info.local` containing e.g.
+
+      ```bash
+      abacus=/path/to/abacus
+      ```
+
+      `Autotest.sh` sources this file at startup when it exists, so the path
+      survives new shells while `git status` stays clean.
+   d) Edit the files directly (hard-coded; do NOT commit a local absolute path):
+      - `integrate/Autotest.sh`: set the `abacus` variable.
+      - `integrate/general_info`: set `EXEC` (supports `$VAR`/`${VAR}`
+        placeholders, expanded by `integrate/validation_tools/run_check.sh`
+        from the environment).
+
+   Effective priority: `-a` flag > `ABACUS_EXE` > `general_info.local` >
+   hard-coded value in the files > `abacus` from PATH.
+
+2. Enter each integrate test directory, and run this script for autotests:
+
+   ```bash
+   ../integrate/Autotest.sh
+   ```
+
+3. If you want to focus on No.xxx example, such as `101_PW_OU`:
+
+   ```bash
+   cd 101_PW_OU
+   ../../integrate/Single_job.sh $parameter
+   ```
+
+   You can choose `$parameter` among `""` (empty), `debug` or `ref`.
+   `ref`: generate `result.ref` file (the answer you need).
+
+## How to validate an integrate test case
+
+Each case directory contains a checked-in `result.ref`: a list of
+"key value" lines (total energy, forces, stress, matrix-compare flags, ...).
+Validation means running ABACUS in the case directory, collecting the same
+lines from the fresh run into `result.out`, and comparing the two:
+
+- The collectors live in `integrate/validation_tools/`. The entry point is
+  `catch_properties.sh`; it sources `props_common.sh` (shared helpers and
+  INPUT parsing) and the per-category modules `props_basic.sh`, `props_mat.sh`,
+  `props_cube.sh`, `props_ml.sh`, `props_tddft.sh` and `props_deepks.sh`. Each
+  module defines `run_<category>_props()` hooks; add a new kind of check by
+  extending the matching module (or dropping in a new `props_<cat>.sh` and
+  calling its hook from `catch_properties.sh`).
+- `CompareFile.py` compares numerical/text output files at a given digit
+  tolerance; `cube_tool.py` handles real-space `.cube` integration and
+  wave-function fingerprints.
+- `totaltimeref` is the wall time of the run. It is recorded for information
+  only and is expected to differ between machines.
+
+Ways to validate, from a whole category down to one case:
+
+1. Whole category (what ctest/CI do), from the category directory
+   (e.g. `tests/01_PW`):
+
+   ```bash
+   bash ../integrate/Autotest.sh -n 4
+   ```
+
+   `Autotest.sh` runs every case in the category's `CASES_CPU.txt`, invokes the collectors to
+   build `result.out`, and compares it with `result.ref` using the thresholds
+   at the top of `Autotest.sh` (`threshold` / `force_threshold` /
+   `stress_threshold` / `descriptor_threshold`; a per-case `threshold` file
+   can override them). Useful flags:
+
+   - `-r <regex>`: run only cases whose name matches `<regex>`
+   - `-f <file>`: take the case list from `<file>` (e.g. `CASES_GPU.txt`)
+   - `-n <N>`: MPI ranks per case; `-o <N>` pins OpenMP threads
+   - `-j <N>|auto`: number of cases to run concurrently
+   - `-g`: generate `result.ref` instead of checking
+   - `-a <exe>`: ABACUS executable for this invocation
+
+   Example:
+
+   ```bash
+   bash ../integrate/Autotest.sh -r 035_PW_15_SO
+   ```
+
+2. One case by hand, from the case directory (e.g. `tests/01_PW/035_PW_15_SO`):
+
+   ```bash
+   bash ../../integrate/Single_job.sh
+   ```
+
+   It reads `integrate/general_info` (`NUMBEROFPROCESS`, `CHECKACCURACY`,
+   `EXEC`), runs ABACUS, builds `result.out` through `run_check.sh` and prints
+   every line that disagrees with `result.ref`. With the `ref` argument it
+   regenerates `result.ref` instead; `debug` copies `run_check.sh` and the
+   whole `validation_tools/` directory into the case directory and collects
+   with that copy, so local edits to the collectors take effect.
+
+3. Collector only (ABACUS output already exists in `OUT.autotest/`):
+
+   ```bash
+   bash ../../integrate/validation_tools/catch_properties.sh result.out
+   diff result.ref result.out
+   ```
+
+   A clean diff (apart from the `totaltimeref` line) means the case still
+   validates. This is the fastest check when you only changed the validation
+   scripts themselves.
+
+## How to modify an existing test case
+
+When merging or renaming a test case:
+
+1. Move/rename the directory: `git mv <old_dir> <new_dir>`
+2. Update the INPUT file with new parameters (keep the original style)
+3. Update the case README to describe the new test purpose
+4. Update `CASES_CPU.txt` and `CASES_GPU.txt`: remove old name, add new name
+5. Remove the old directory: `git rm -rf <old_dir>`
+6. Regenerate `result.ref`: `OMP_NUM_THREADS=1 ../../integrate/Single_job.sh ref`
+7. Commit the changes
+
+For smearing tests: insulators (e.g., H2) can accept any smearing method
+without changing the result. Metals require smearing for convergence.
+
+Marking unimplemented features:
+- If a feature is not yet implemented (e.g., a certain code path, GPU backend,
+  or functional lacks stress/force support), add the corresponding INPUT
+  parameter but comment it out with an explanation, e.g.:
+
+  ```
+  #cal_stress        1 # implicit solvation stress is not implemented yet
+  ```
+
+  This documents the intended coverage, makes the gap visible to readers, and
+  lets the test be enabled later by simply uncommenting once the feature lands.
diff --git a/tests/integrate/Autotest.sh b/tests/integrate/Autotest.sh
index 48b6d2308f7..728f7f0c670 100755
--- a/tests/integrate/Autotest.sh
+++ b/tests/integrate/Autotest.sh
@@ -1,7 +1,26 @@
 #!/bin/bash
 
-# ABACUS executable path
-abacus=abacus
+# Optional local override file, not tracked by git (see .gitignore). When
+# present it is sourced first and may set the executable, e.g.:
+#     abacus=/home/me/abacus/build/abacus
+# The -a command-line flag (applied later) always wins over this file, and an
+# ABACUS_EXE exported in the environment wins over a path set here.
+# Effective priority:
+#     -a flag > ABACUS_EXE environment > general_info.local > 'abacus' from PATH
+# ABACUS_EXE is saved before sourcing so the local file cannot override it,
+# and 'abacus' is cleared so only the local file can set it.
+abacus_exe_env=${ABACUS_EXE:-}
+abacus=
+abacus_local_info="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)/general_info.local"
+if [ -f "$abacus_local_info" ]; then
+    . "$abacus_local_info"
+fi
+
+# ABACUS executable path; override with the ABACUS_EXE environment variable
+# so both this script and general_info (via ${ABACUS_EXE}) share one setting.
+# A path set by general_info.local (above) is only used when ABACUS_EXE is
+# not exported.
+abacus=${abacus_exe_env:-${abacus:-abacus}}
 # number of MPI processes
 np=4
 nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS
@@ -339,7 +358,7 @@ run_case()
                 test -d OUT.autotest || (echo "No 'OUT.autotest' dir presented. Some errors may happened in ABACUS." && exit 1)
                 if test -z $g
                 then
-                    bash -e ../../integrate/tools/catch_properties.sh result.out
+                    bash -e ../../integrate/validation_tools/catch_properties.sh result.out
                     if [ $? -ne 0 ]; then
                         echo -e "\e[0;31m [ERROR     ]  Fatal Error in catch_properties.sh \e[0m"
                         let fatal++
@@ -353,7 +372,7 @@ run_case()
                         check_out result.out $my_threshold $my_force_threshold $my_stress_threshold $my_fatal_threshold $my_descriptor_threshold
                     fi
                 else
-                    bash -e ../../integrate/tools/catch_properties.sh result.ref
+                    bash -e ../../integrate/validation_tools/catch_properties.sh result.ref
                 fi
             fi
 
diff --git a/tests/integrate/Single_job.sh b/tests/integrate/Single_job.sh
index 0769e03f5b6..12dcfddba66 100755
--- a/tests/integrate/Single_job.sh
+++ b/tests/integrate/Single_job.sh
@@ -1,6 +1,6 @@
 #!/bin/bash
 
-TOOLS_DIR="../../integrate/tools/"
+TOOLS_DIR="../../integrate/validation_tools/"
 
 # The note for using the script.
 # input parameter: 
@@ -16,7 +16,10 @@ elif [ $1 == "debug" ]
 then
 	echo "Begin debug!"
 	cp $TOOLS_DIR/run_check.sh ./
-	cp $TOOLS_DIR/catch_properties.sh ./
+	# catch_properties.sh sources props_*.sh and the helper tools from its
+	# own directory, so copy the whole directory, not the entry script alone.
+	rm -rf ./validation_tools
+	cp -r $TOOLS_DIR ./validation_tools
 	./run_check.sh debug
 else
 	echo "Generate file result.ref ."
diff --git a/tests/integrate/general_info b/tests/integrate/general_info
index c0d397efdc5..2eead2532e1 100644
--- a/tests/integrate/general_info
+++ b/tests/integrate/general_info
@@ -1,3 +1,3 @@
-EXEC abacus
+EXEC ${ABACUS_EXE:-abacus}
 CHECKACCURACY 2 
 NUMBEROFPROCESS 4
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
deleted file mode 100755
index 94b4f526119..00000000000
--- a/tests/integrate/tools/catch_properties.sh
+++ /dev/null
@@ -1,1002 +0,0 @@
-#!/bin/bash
-
-# mohan add 2025-05-03
-# this compare script is used in different integrate tests
-COMPARE_SCRIPT="../../integrate/tools/CompareFile.py"
-#COMPARE_SCRIPT="../../integrate/tools/compare_file.py"
-CUBE_TOOL="../../integrate/tools/cube_tool.py"
-COLLECT_NPY_MEANS="../../integrate/tools/collect_npy_means.py"
-
-
-sum_file(){
-	line=`grep -vc '^$' $1`
-	inc=1
-	if ! test -z $2; then
-		inc=$2
-	fi	
-	sum=0.0
-	for (( num=1 ; num<=$line ; num+=$inc ));do
-		value_line=(` sed -n "$num p" $1 | head -n1 `)
-		colume=`echo ${#value_line[@]}`
-		for (( col=0 ; col<$colume ; col++ ));do
-			value=`echo ${value_line[$col]}`
-			sum=`awk 'BEGIN {x='$sum';y='$value';printf "%.6f\n",x+sqrt(y*y)}'` 
-		done
-	done
-	echo $sum
-}
-
-
-get_input_key_value(){
-	key=$1
-	inputf=$2
-	value=$(awk -v key=$key '{if($1==key) a=$2} END {print a}' $inputf)
-	echo $value
-}
-
-
-sanitize_result_key(){
-	echo "$1" | sed 's/[^A-Za-z0-9_]/_/g'
-}
-
-
-record_compare_result(){
-	result_file=$1
-	result_key=$2
-	ref_file=$3
-	cal_file=$4
-	accuracy=${5:-8}
-	use_abs=${6:-0}
-
-	if [ ! -f "$ref_file" ] || [ ! -f "$cal_file" ]; then
-		echo "$result_key 1" >> "$result_file"
-		return
-	fi
-
-	python3 $COMPARE_SCRIPT "$ref_file" "$cal_file" "$accuracy" -abs "$use_abs"
-	echo "$result_key $?" >> "$result_file"
-}
-
-
-file=$1
-#echo $1
-
-# the command will ignore lines starting with #
-calculation=`grep calculation INPUT | grep -v '^#' | awk '{print $2}' | sed s/[[:space:]]//g`
-
-# running_path=`echo "OUT.autotest/running_$calculation"".log"`
-running_path=$(ls OUT.autotest/running_${calculation}*.log 2>/dev/null | head -1)
-if [ -z "$running_path" ]; then
-    echo "Error: No running log file found for calculation=$calculation in OUT.autotest/"
-    exit 1
-fi
-#echo $running_path
-
-natom=`grep -En '(^|[[:space:]])TOTAL ATOM NUMBER($|[[:space:]])' $running_path | tail -1 | awk '{print $6}'`
-has_force=$(get_input_key_value "cal_force" "INPUT")
-has_stress=$(get_input_key_value "cal_stress" "INPUT")
-has_dftu=$(get_input_key_value "dft_plus_u" "INPUT")
-has_band=$(get_input_key_value "out_band" "INPUT")
-has_dos=$(get_input_key_value "out_dos" "INPUT")
-has_cond=$(get_input_key_value "cal_cond" "INPUT")
-out_hsk=$(get_input_key_value "out_hsk" "INPUT")
-out_hsr=$(get_input_key_value "out_hsr" "INPUT")
-has_hs=$(get_input_key_value "out_mat_hs" "INPUT")
-has_hs2=$(get_input_key_value "out_mat_hs2" "INPUT")
-out_hr_npz=$(get_input_key_value "out_hr_npz" "INPUT")
-out_hsr_npz=$(get_input_key_value "out_hsr_npz" "INPUT")
-out_dm_npz=$(get_input_key_value "out_dm_npz" "INPUT")
-if ! test -z "$out_hsk"; then
-    has_hs=$out_hsk
-fi
-if ! test -z "$out_hsr"; then
-    has_hs2=$out_hsr
-fi
-has_xc=$(get_input_key_value "out_mat_xc" "INPUT")
-has_xc2=$(get_input_key_value "out_mat_xc2" "INPUT")
-has_eband_separate=$(get_input_key_value "out_eband_terms" "INPUT")
-has_r=$(get_input_key_value "out_mat_r" "INPUT")
-has_lowf=$(get_input_key_value "out_wfc_lcao" "INPUT")
-out_app_flag=$(get_input_key_value "out_app_flag" "INPUT")
-has_wfc_r=$(get_input_key_value "out_wfc_r" "INPUT")
-has_wfc_pw=$(get_input_key_value "out_wfc_pw" "INPUT")
-out_dm=$(get_input_key_value "out_dm" "INPUT")
-out_mul=$(get_input_key_value "out_mul" "INPUT")
-gamma_only=$(get_input_key_value "gamma_only" "INPUT")
-imp_sol=$(get_input_key_value "imp_sol" "INPUT")
-run_rpa=$(get_input_key_value "rpa" "INPUT")
-out_pot=$(get_input_key_value "out_pot" "INPUT")
-out_elf=$(get_input_key_value "out_elf" "INPUT")
-out_dm1=$(get_input_key_value "out_dm1" "INPUT")
-get_s=$(get_input_key_value "calculation" "INPUT")
-out_pband=$(get_input_key_value "out_proj_band" "INPUT")
-toW90=$(get_input_key_value "towannier90" "INPUT")
-has_mat_r=$(get_input_key_value "out_mat_r" "INPUT")
-has_mat_t=$(get_input_key_value "out_mat_t" "INPUT") 
-has_mat_syns=$(get_input_key_value "cal_syns" "INPUT")
-has_mat_dh=$(get_input_key_value "out_mat_dh" "INPUT")
-has_scan=$(get_input_key_value "dft_functional" "INPUT")
-out_chg=$(get_input_key_value "out_chg" "INPUT") 
-has_ldos=$(get_input_key_value "out_ldos" "INPUT")
-esolver_type=$(get_input_key_value "esolver_type" "INPUT")
-rdmft=$(get_input_key_value "rdmft" "INPUT")
-base=$(get_input_key_value "basis_type" "INPUT")
-word_total_time="atomic_world"
-symmetry=$(get_input_key_value "symmetry" "INPUT")
-out_current=$(get_input_key_value "out_current" "INPUT")
-out_efield=$(get_input_key_value "out_efield" "INPUT")
-out_vecpot=$(get_input_key_value "out_vecpot" "INPUT")
-nspin=$(get_input_key_value "nspin" "INPUT")
-test -e $1 && rm $1
-
-#------------------------------------------------------------
-# if NOT non-self-consistent calculations or linear response
-#------------------------------------------------------------
-is_lr=0
-if [ ! -z $esolver_type ] && ([ $esolver_type == "lr" ] || [ $esolver_type == "ks-lr" ]); then
-	is_lr=1
-fi
-
-#----------------------------
-# total energy information
-#----------------------------
-if [ $calculation != "get_wf" ]\
-&& [ $calculation != "get_pchg" ] && [ $calculation != "get_s" ]\
-&& [ $is_lr == 0 ]; then
-	etot=$(grep "ETOT_" "$running_path" | tail -1 | awk '{print $2}')
-    #echo "etot = $etot"
-	etotperatom=`awk 'BEGIN {x='$etot';y='$natom';printf "%.10f\n",x/y}'`
-    #echo "etotperatom = $etotperatom"
-    # put the results in file
-	echo "etotref $etot" >>$1
-	echo "etotperatomref $etotperatom" >>$1
-fi
-
-# Opt-in collinear magnetic-state check. Comparing both moments distinguishes
-# compensated AFM from NM; the reference tolerance is 1e-3 mu_B per cell.
-if [ "$nspin" = "2" ] && [ -f magnetism.ref ]; then
-    awk '
-        /Total magnetism \(Bohr mag\/cell\)/ {total = $NF; have_total = 1}
-        /Absolute magnetism \(Bohr mag\/cell\)/ {absolute = $NF; have_absolute = 1}
-        END {
-            if (!have_total || !have_absolute) exit 1
-            print total, absolute
-        }
-    ' "$running_path" > magnetism.out
-    record_compare_result "$1" "CompareMagnetism_pass" "magnetism.ref" "magnetism.out" 3
-fi
-
-#----------------------------
-# force information
-# echo "hasforce:"$has_force
-#----------------------------
-if ! test -z "$has_force" && [ $has_force == 1 ]; then
-	nn3=`echo "$natom + 3" |bc`
-    # echo "nn3=$nn3"
-    # check the last step result
-    grep -A$nn3 "TOTAL-FORCE" $running_path |awk 'NF==4{print $2,$3,$4}' | tail -$natom > force.txt
-	total_force=`sum_file force.txt`
-    rm force.txt
-	echo "totalforceref $total_force" >>$1
-fi
-
-#-------------------------------
-# stress information
-# echo "has_stress:"$has_stress
-#-------------------------------
-if ! test -z "$has_stress" && [  $has_stress == 1 ]; then
-    grep -A6 "TOTAL-STRESS" $running_path| awk 'NF==3' | tail -3> stress.txt
-	total_stress=`sum_file stress.txt`
-	rm stress.txt
-	echo "totalstressref $total_stress" >>$1
-fi
-
-
-#-------------------------------
-# DOS information
-# echo $total_charge
-#-------------------------------
-if ! test -z "$has_dos"  && [  $has_dos == 1 ]; then
-	total_dos=`cat OUT.autotest/dos*.txt | awk 'END {print}' | awk '{print $3}'`
-	echo "totaldosref $total_dos" >> $1
-fi
-
-#-------------------------------
-# Onsager coefficiency
-#-------------------------------
-if ! test -z "$has_cond"  && [  $has_cond == 1 ]; then
-	onref=refOnsager.txt
-	oncal=OUT.autotest/Onsager.txt
-	python3 $COMPARE_SCRIPT $onref $oncal 3 -com_type 0
-    echo "CompareH_Failed $?" >>$1
-	rm -f je-je.txt Chebycoef
-fi
-
-#-------------------------------
-# echo $out_dm1
-#-------------------------------
-if ! test -z "$out_dm1"  && [  $out_dm1 == 1 ]; then
-	dm1ref=dmr_nao.csr.ref
-	dm1cal=OUT.autotest/dmr_nao.csr
-	python3 $COMPARE_SCRIPT $dm1ref $dm1cal 8
-	echo "CompareDM1_pass $?" >>$1
-fi
-
-#-------------------------------
-# echo $out_pot1
-#-------------------------------
-if ! test -z "$out_pot"  && [  $out_pot == 1 ]; then
-	pot1ref=pot.cube.ref
-	pot1cal=OUT.autotest/pot.cube
-	python3 $COMPARE_SCRIPT $pot1ref $pot1cal 3
-	echo "ComparePot1_pass $?" >>$1
-fi
-
-#-------------------------------
-#echo $out_pot2
-#-------------------------------
-if ! test -z "$out_pot"  && [  $out_pot == 2 ]; then
-	pot1ref=potes.cube.ref
-	pot1cal=OUT.autotest/potes.cube
-	python3 $COMPARE_SCRIPT $pot1ref $pot1cal 8
-	echo "ComparePot_pass $?" >>$1
-fi
-
-#-------------------------------
-# Electron localized function
-# echo $out_elf
-#-------------------------------
-if ! test -z "$out_elf"  && [  $out_elf == 1 ]; then
-	elf1ref=elftot.cube.ref
-	elf1cal=OUT.autotest/elftot.cube
-	python3 $COMPARE_SCRIPT $elf1ref $elf1cal 3
-	echo "ComparePot1_pass $?" >>$1
-fi
-
-#-------------------------------
-# Overlap matrix
-# echo $get_s
-#-------------------------------
-if ! test -z "$get_s"  && [  $get_s == "get_s" ]; then
-	sref=sr_nao.csr.ref
-	scal=OUT.autotest/sr_nao.csr
-	python3 $COMPARE_SCRIPT $sref $scal 8
-	echo "CompareS_pass $?" >>$1
-fi
-
-#-------------------------------
-# Partial band structure
-# echo $out_pband
-#-------------------------------
-if ! test -z "$out_pband"  && [  $out_pband == 1 ]; then
-	orbref=refOrbital
-	orbcal=OUT.autotest/Orbital
-	python3 $COMPARE_SCRIPT $orbref $orbcal 8
-	echo "CompareOrb_pass $?" >>$1
-fi
-
-#-------------------------------
-# Wannier90 information
-# echo $toW90
-#-------------------------------
-if ! test -z "$toW90"  && [  $toW90 == 1 ]; then
-	amnref=diamond.amn
-	amncal=OUT.autotest/diamond.amn
-	mmnref=diamond.mmn
-	mmncal=OUT.autotest/diamond.mmn
-	eigref=diamond.eig
-	eigcal=OUT.autotest/diamond.eig
-	sed -i '1d' $amncal
-	sed -i '1d' $mmncal
-	python3 $COMPARE_SCRIPT $amnref $amncal 1 -abs 8
-	echo "CompareAMN_pass $?" >>$1
-	python3 $COMPARE_SCRIPT $mmnref $mmncal 1 -abs 8
-	echo "CompareMMN_pass $?" >>$1
-	python3 $COMPARE_SCRIPT $eigref $eigcal 8
-	echo "CompareEIG_pass $?" >>$1
-fi
-
-#-------------------------------
-# Total DOS
-# echo total_dos
-# echo $has_band
-#-------------------------------
-if ! test -z "$has_band"  && [  $has_band == 1 ]; then
-	bandref=band.txt.ref
-	bandcal=OUT.autotest/band.txt
-	python3 $COMPARE_SCRIPT $bandref $bandcal 8
-	echo "CompareBand_pass $?" >>$1
-fi
-
-
-
-#--------------------------------
-# Hamiltonian and overlap matrix
-# echo $has_hs
-#--------------------------------
-if ! test -z "$has_hs"  && [ $has_hs == 1 ]; then
-    if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
-        # ========== Γ-point (single k-point) calculation ==========
-        if ! test -z "$nspin" && [ $nspin == 2 ]; then
-            # nspin=2 (spin-polarized): compare hks1 + hks2 Hamiltonian + sk overlap matrix
-            h1ref=hks1_nao.txt.ref
-            h1cal=OUT.autotest/hks1_nao.txt
-            h2ref=hks2_nao.txt.ref
-            h2cal=OUT.autotest/hks2_nao.txt
-            sref=sk_nao.txt.ref
-            scal=OUT.autotest/sk_nao.txt
-            # Compare Hamiltonian matrix for spin 1
-            python3 $COMPARE_SCRIPT $h1ref $h1cal 6
-            echo "CompareH1_pass $?" >>$1
-            # Compare Hamiltonian matrix for spin 2
-            python3 $COMPARE_SCRIPT $h2ref $h2cal 6
-            echo "CompareH2_pass $?" >>$1
-            # Compare overlap matrix
-            python3 $COMPARE_SCRIPT $sref $scal 8
-            echo "CompareS_pass $?" >>$1
-        elif ! test -z "$nspin" && [ $nspin == 4 ]; then
-            # nspin=4 : do nothing, only matching condition without any operation
-            true
-        else
-            # nspin=1 (non-spin-polarized, default case): compare single hk + sk matrix set
-            href=hk_nao.txt.ref
-            hcal=OUT.autotest/hk_nao.txt
-            sref=sk_nao.txt.ref
-            scal=OUT.autotest/sk_nao.txt
-            # Compare Hamiltonian matrix
-            python3 $COMPARE_SCRIPT $href $hcal 6
-            echo "CompareH_pass $?" >>$1
-            # Compare overlap matrix
-            python3 $COMPARE_SCRIPT $sref $scal 8
-            echo "CompareS_pass $?" >>$1
-        fi
-    else
-        # ========== Multiple k-points calculation ==========
-        if ! test -z "$nspin" && [ $nspin == 2 ]; then
-            # nspin=2 (spin-polarized): compare spin-up/spin-down H(k) and S(k) at the second k-point
-            h1ref=hk2s1_nao.txt.ref
-            h1cal=OUT.autotest/hk2s1_nao.txt
-            h2ref=hk2s2_nao.txt.ref
-            h2cal=OUT.autotest/hk2s2_nao.txt
-            sref=sk2_nao.txt.ref
-            scal=OUT.autotest/sk2_nao.txt
-            # Compare Hamiltonian matrix for spin 1
-            python3 $COMPARE_SCRIPT $h1ref $h1cal 6
-            echo "CompareH1_pass $?" >>$1
-            # Compare Hamiltonian matrix for spin 2
-            python3 $COMPARE_SCRIPT $h2ref $h2cal 6
-            echo "CompareH2_pass $?" >>$1
-            # Compare overlap matrix
-            python3 $COMPARE_SCRIPT $sref $scal 8
-            echo "CompareS_pass $?" >>$1
-        elif ! test -z "$nspin" && [ $nspin == 4 ]; then
-            # nspin=4 : do nothing, only matching condition without any operation
-            true
-        else
-            # nspin=1 (non-spin-polarized, default case): compare single hk2 + sk2 matrix set
-            href=hk2_nao.txt.ref
-            hcal=OUT.autotest/hk2_nao.txt
-            sref=sk2_nao.txt.ref
-            scal=OUT.autotest/sk2_nao.txt
-            # Compare Hamiltonian matrix
-            python3 $COMPARE_SCRIPT $href $hcal 6
-            echo "CompareH_pass $?" >>$1
-            # Compare overlap matrix
-            python3 $COMPARE_SCRIPT $sref $scal 8
-            echo "CompareS_pass $?" >>$1
-        fi
-    fi
-elif ! test -z "$has_hs" && [ $has_hs == 2 ]; then
-    HSK_BINARY_COMPARE="../../integrate/tools/compare_hsk_binary.py"
-    if ! test -z "$gamma_only" && [ $gamma_only == 1 ]; then
-        HSK_TEXT_REFERENCE_DIR="../scf_out_hk"
-        python3 $HSK_BINARY_COMPARE OUT.autotest/hk_nao.dat "$HSK_TEXT_REFERENCE_DIR/hk_nao.txt.ref" real 3
-        echo "CompareH_pass $?" >>$1
-        python3 $HSK_BINARY_COMPARE OUT.autotest/sk_nao.dat "$HSK_TEXT_REFERENCE_DIR/sk_nao.txt.ref" real 3
-        echo "CompareS_pass $?" >>$1
-    else
-        HSK_TEXT_REFERENCE_DIR="../scf_out_hsk"
-        python3 $HSK_BINARY_COMPARE OUT.autotest/hk2_nao.dat "$HSK_TEXT_REFERENCE_DIR/hk2_nao.txt.ref" complex 3
-        echo "CompareH_pass $?" >>$1
-        python3 $HSK_BINARY_COMPARE OUT.autotest/sk2_nao.dat "$HSK_TEXT_REFERENCE_DIR/sk2_nao.txt.ref" complex 3
-        echo "CompareS_pass $?" >>$1
-    fi
-fi
-
-#--------------------------------
-# exchange-correlation potential 
-#--------------------------------
-if ! test -z "$has_xc"  && [  $has_xc == 1 ]; then
-	if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
-			xcref=vxc_nao.txt.ref
-			xccal=OUT.autotest/vxc_nao.txt
-	else
-			xcref=vxck2_nao.txt.ref
-			xccal=OUT.autotest/vxck2_nao.txt
-	fi
-	oeref=vxc_out.ref
-	oecal=OUT.autotest/vxc_out.dat
-	python3 $COMPARE_SCRIPT $xcref $xccal 4
-	echo "CompareVXC_pass $?" >>$1
-	python3 $COMPARE_SCRIPT $oeref $oecal 5
-    echo "CompareOrbXC_pass $?" >>$1
-fi
-
-#--------------------------------
-# exchange-correlation potential 
-#--------------------------------
-if ! test -z "$has_xc2"  && [  $has_xc2 == 1 ]; then
-	xc2ref=Vxc_R_spin0.ref
-	xc2cal=OUT.autotest/Vxc_R_spin0.csr
-	python3 $COMPARE_SCRIPT $xc2ref $xc2cal 8
-	echo "CompareVXC_R_pass $?" >>$1
-fi
-
-#--------------------------------
-# separate terms in band enegy 
-#--------------------------------
-if ! test -z "$has_eband_separate"  && [  $has_eband_separate == 1 ]; then
-	ekref=kinetic_out.ref
-	ekcal=OUT.autotest/kinetic_out.dat
-	python3 $COMPARE_SCRIPT $ekref $ekcal 4
-	echo "CompareOrbKinetic_pass $?" >>$1
-	vlref=vpp_local_out.ref
-	vlcal=OUT.autotest/vpp_local_out.dat
-	python3 $COMPARE_SCRIPT $vlref $vlcal 4
-	echo "CompareOrbVL_pass $?" >>$1
-	vnlref=vpp_nonlocal_out.ref
-	vnlcal=OUT.autotest/vpp_nonlocal_out.dat
-	python3 $COMPARE_SCRIPT $vnlref $vnlcal 4
-	echo "CompareOrbVNL_pass $?" >>$1
-	vhref=vhartree_out.ref
-	vhcal=OUT.autotest/vhartree_out.dat
-	python3 $COMPARE_SCRIPT $vhref $vhcal 4
-	echo "CompareOrbVHartree_pass $?" >>$1
-fi
-
-#-----------------------------------
-# Hamiltonian and overlap matrices
-#-----------------------------------
-#echo $has_hs2
-if ! test -z "$has_hs2"  && [  $has_hs2 == 1 ]; then
-    python3 $COMPARE_SCRIPT hrs1_nao.csr.ref OUT.autotest/hrs1_nao.csr 8
-    echo "CompareHR_pass $?" >>$1
-    if ! test -z "$nspin" && [ "$nspin" -eq 2 ]; then
-        python3 $COMPARE_SCRIPT hrs2_nao.csr.ref OUT.autotest/hrs2_nao.csr 8
-        echo "CompareHR2_pass $?" >>$1
-    fi
-    python3 $COMPARE_SCRIPT sr_nao.csr.ref OUT.autotest/sr_nao.csr 8
-    echo "CompareSR_pass $?" >>$1
-elif ! test -z "$has_hs2" && [ "$has_hs2" == 2 ]; then
-    HSR_BINARY_COMPARE="../../integrate/tools/compare_hsr_binary.py"
-    python3 $HSR_BINARY_COMPARE OUT.autotest/hrs1_nao.dat hrs1_nao.csr.ref real 4
-    echo "CompareHR_pass $?" >>$1
-    if ! test -z "$nspin" && [ "$nspin" -eq 2 ]; then
-        python3 $HSR_BINARY_COMPARE OUT.autotest/hrs2_nao.dat hrs2_nao.csr.ref real 4
-        echo "CompareHR2_pass $?" >>$1
-    fi
-    python3 $HSR_BINARY_COMPARE OUT.autotest/sr_nao.dat sr_nao.csr.ref real 4
-    echo "CompareSR_pass $?" >>$1
-fi
-
-#-----------------------------------
-# H(R), S(R), and DM(R) matrices in NPZ format
-#-----------------------------------
-if { ! test -z "$out_hsr" && [ "$out_hsr" == 3 ]; } || { ! test -z "$out_hsr_npz" && [ "$out_hsr_npz" == 1 ]; }; then
-    test -f OUT.autotest/sr_nao.npz
-    echo "OutputSRNPZ_pass $?" >>$1
-fi
-
-if { ! test -z "$out_hr_npz" && [ "$out_hr_npz" == 1 ]; } \
-    || { ! test -z "$out_hsr" && [ "$out_hsr" == 3 ]; } \
-    || { ! test -z "$out_hsr_npz" && [ "$out_hsr_npz" == 1 ]; }; then
-    test -f OUT.autotest/hrs1_nao.npz
-    echo "OutputHRNPZ_pass $?" >>$1
-fi
-
-if ! test -z "$out_dm_npz" && [ "$out_dm_npz" == 1 ]; then
-    test -f OUT.autotest/output_DM0.npz
-    echo "OutputDMNPZ_pass $?" >>$1
-fi
-
-#-----------------------------------
-#  <psi_i0 | r | psi_jR> matrix
-#-----------------------------------
-#echo $has_mat_r
-if ! test -z "$has_mat_r"  && [  $has_mat_r == 1 ]; then
-    python3 $COMPARE_SCRIPT rr_nao.txt.ref OUT.autotest/rr_nao.txt 8
-    echo "ComparerR_pass $?" >>$1
-fi
-
-#-----------------------------------
-#  <psi_i0 | T | psi_jR> matrix
-#-----------------------------------
-#echo $has_mat_t
-if ! test -z "$has_mat_t"  && [  $has_mat_t == 1 ]; then
-    python3 $COMPARE_SCRIPT tr_nao.csr.ref OUT.autotest/tr_nao.csr 8
-    echo "ComparerTR_pass $?" >>$1
-fi
-
-#-----------------------------------
-#  Asynchronous overlap matrix for Hefei-NAMD
-#-----------------------------------
-#echo $has_mat_syns
-if ! test -z "$has_mat_syns"  && [  $has_mat_syns == 1 ]; then
-    python3 $COMPARE_SCRIPT syns_nao.csr.ref OUT.autotest/syns_nao.csr 8
-    echo "CompareSYNS_pass $?" >>$1
-fi
-
-#-----------------------------------
-#  <psi_i0 | H | dpsi_jR> matrix
-#-----------------------------------
-#echo $has_mat_dh
-if ! test -z "$has_mat_dh"  && [  $has_mat_dh == 1 ] && [ $gamma_only != 1 ]; then
-    python3 $COMPARE_SCRIPT dhrxs1_nao.csr.ref OUT.autotest/dhrxs1_nao.csr 8
-    echo "ComparerdHRx_pass $?" >>$1
-    python3 $COMPARE_SCRIPT dhrys1_nao.csr.ref OUT.autotest/dhrys1_nao.csr 8
-    echo "ComparerdHRy_pass $?" >>$1
-    python3 $COMPARE_SCRIPT dhrzs1_nao.csr.ref OUT.autotest/dhrzs1_nao.csr 8
-    echo "ComparerdHRz_pass $?" >>$1
-fi
-
-#-----------------------------------
-#  d <psi_i0 | H | psi_j>(k) matrix
-#-----------------------------------
-#echo $has_mat_dh_terms
-if ! test -z "$has_mat_dh"  && [  $has_mat_dh == 1 ]; then
-    shopt -s nullglob
-    for reffile in dhk_ref/*.txt; do
-        fname=$(basename "$reffile")
-        key=$(sanitize_result_key "Compare_${fname%.txt}")
-        record_compare_result "$1" "${key}_pass" "$reffile" "OUT.autotest/$fname" 8
-    done
-    shopt -u nullglob
-fi
-
-#---------------------------------------
-# Charge density
-#---------------------------------------
-#echo $out_chg
-if ! test -z "$out_chg"  && [  $out_chg -ge 1 ]; then
-	record_compare_result "$1" "chg.cube_pass" "chg.cube.ref" "OUT.autotest/chg.cube" 6
-fi
-
-
-#---------------------------------------
-# SCAN exchange-correlation information
-#echo $has_scan
-#---------------------------------------
-if ! test -z "$has_scan"  && [  $has_scan == "scan" ] && \
-       ! test -z "$out_chg" && [ $out_chg == 1 ]; then
-    python3 $COMPARE_SCRIPT tau.cube.ref OUT.autotest/tau.cube 8
-    echo "tau.cube_pass $?" >>$1
-fi
-
-#---------------------------------------
-# local density of states
-# echo $has_ldos
-#---------------------------------------
-if ! test -z "$has_ldos"  && [  $has_ldos == 1 ]; then
-    stm_bias=$(get_input_key_value "stm_bias" "OUT.autotest/INPUT.info")
-    python3 $COMPARE_SCRIPT LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8
-    echo "LDOS.cube_pass $?" >> $1
-fi
-
-#---------------------------------------
-# wave functions in real space 
-# echo "$has_wfc_r" ## test out_wfc_r > 0
-#---------------------------------------
-if ! test -z "$has_wfc_r"  && [ $has_wfc_r == 1 ]; then
-	if [[ ! -f OUT.autotest/running_scf.log ]];then
-		echo "Can't find file OUT.autotest/running_scf.log"
-		exit 1
-	fi
-	nband=$(grep NBANDS OUT.autotest/running_scf.log|awk '{print $3}')
-    allgrid=$(grep "fft grid for wave functions" OUT.autotest/running_scf.log | awk -F "[=,\\\[\\\]]" '{print $3*$4*$5}')
-	for((band=0;band<$nband;band++));do
-		if [[ -f "OUT.autotest/wfc_realspace/wfc_realspace_0_$band" ]];then
-			variance_wfc_r=`sed -n "13,$"p OUT.autotest/wfc_realspace/wfc_realspace_0_$band | \
-						awk -v all=$allgrid 'BEGIN {sumall=0} {for(i=1;i<=NF;i++) {sumall+=($i-1)*($i-1)}}\
-						END {printf"%.5f",(sumall/all)}'`
-			echo "variance_wfc_r_0_$band $variance_wfc_r" >>$1
-		else
-			echo "Can't find file OUT.autotest/wfc_realspace/wfc_realspace_0_$band"
-			exit 1
-		fi
-	done
-fi	
-
-#--------------------------------------------
-# wave functions in plane wave basis 
-# echo "$has_wfc_pw" ## test out_wfc_pw > 0
-#--------------------------------------------
-if ! test -z "$has_wfc_pw"  && [ $has_wfc_pw == 1 ]; then
-
-    # according to nspin value 
-    if [ "$nspin" -eq 1 ]; then
-        filename="wfk1_pw.txt"
-    elif [ "$nspin" -eq 2 ]; then
-        filename="wfk1s1_pw.txt"
-    else
-        # other nspin cases 
-        echo "Unsupported nspin value: $nspin"
-        exit 1
-    fi
-
-    full_path="OUT.autotest/$filename"
-
-	if [[ ! -f "$full_path" ]];then
-		echo "Can't find file $full_path"
-		exit 1
-	fi
-	awk 'BEGIN {max=0;read=0;band=1}
-	{
-		if(read==0 && $2 == "Band" && $3 == band){read=1}
-		else if(read==1 && $2 == "Band" && $3 == band)
-			{printf"Max_wfc_%d %.4f\n",band,max;read =0;band+=1;max=0}
-		else if(read==1)
-			{
-				for(i=1;i<=NF;i++) 
-				{
-					if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
-				}
-			} 
-	}' "$full_path" >> "$1"
-fi
-
-
-#--------------------------------------------
-# wave functions in LCAO basis
-# echo "$has_lowf" # test out_wfc_lcao > 0
-#--------------------------------------------
-if ! test -z "$has_lowf"  && [ $has_lowf == 1 ]; then
-	if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
-		wfc_cal=OUT.autotest/wf_nao.txt
-		wfc_ref=wf_nao.txt.ref
-	else  # multi-k point case
-		if ! test -z "$out_app_flag"  && [ $out_app_flag == 0 ]; then
-			wfc_name=wfk1g3_nao
-			input_file=WFC/wfk1g3_nao
-		else
-			wfc_name=wfk2_nao
-			input_file=wfk2_nao
-		fi
-		awk 'BEGIN {flag=999}
-    	{
-        	if($2 == "(band)") {flag=2;print $0}
-        	else if(flag>0) {flag-=1;print $0}
-        	else if(flag==0) 
-        	{
-            	for(i=1;i<=NF/2;i++)
-            	{printf "%.10e ",sqrt( $(2*i)*$(2*i)+$(2*i-1)*$(2*i-1) )};
-            	printf "\n"
-        	}	
-        	else {print $0}
-    	}' OUT.autotest/"$input_file".txt > OUT.autotest/"$wfc_name"_mod.txt
-		wfc_cal=OUT.autotest/"$wfc_name"_mod.txt
-		wfc_ref="$wfc_name"_mod.txt.ref
-	fi
-
-	python3 $COMPARE_SCRIPT $wfc_cal $wfc_ref 8 -abs 1
-	echo "Compare_wfc_lcao_pass $?" >>$1
-fi
-
-#--------------------------------------------
-# density matrix information 
-#--------------------------------------------
-if ! test -z "$out_dm"  && [ $out_dm == 1 ]; then
-      dmfile=OUT.autotest/dm_nao.txt
-	  dmref=dm_nao.txt.ref
-      if test -z "$dmfile"; then
-              echo "Can't find DM files"
-              exit 1
-      else
-			python3 $COMPARE_SCRIPT $dmref $dmfile 5
-            echo "DM_different $?" >>$1
-      fi
-fi
-
-#--------------------------------------------
-# mulliken charge
-#--------------------------------------------
-if ! test -z "$out_mul"  && [ $out_mul == 1 ]; then
-    python3 $COMPARE_SCRIPT mulliken.txt.ref OUT.autotest/mulliken.txt 3
-	echo "Compare_mulliken_pass $?" >>$1
-fi
-
-#--------------------------------------------
-# Process .cube files for:
-# 1. get_wf/get_pchg calculation tag (LCAO)
-# 2. out_wfc_norm/out_wfc_re_im/out_pchg (PW)
-#--------------------------------------------
-shopt -s nullglob
-for pchg_ref in pchgi*.cube.ref; do
-    pchg_cube=${pchg_ref%.ref}
-    pchg_key=$(sanitize_result_key "${pchg_cube}_compare")
-    record_compare_result "$1" "$pchg_key" "$pchg_ref" "OUT.autotest/$pchg_cube" 6
-done
-shopt -u nullglob
-
-need_process_cube=false
-# Check if this is a LCAO calculation with get_wf/get_pchg
-if [ $calculation == "get_wf" ] || [ $calculation == "get_pchg" ]; then
-    need_process_cube=true
-fi
-# Check if this is a PW calculation with out_wfc_norm/out_wfc_re_im
-out_wfc_norm=$(get_input_key_value "out_wfc_norm" "INPUT")
-out_wfc_re_im=$(get_input_key_value "out_wfc_re_im" "INPUT")
-out_pchg=$(get_input_key_value "out_pchg" "INPUT")
-if [ -n "$out_wfc_norm" ] || [ -n "$out_wfc_re_im" ] || [ -n "$out_pchg" ]; then
-    need_process_cube=true
-fi
-# Process .cube files if needed
-if [ "$need_process_cube" = true ]; then
-    cubefiles=$(ls OUT.autotest/ | grep -E '.cube$')
-    wavefunction_re_files=()
-
-    if [ -z "$cubefiles" ]; then
-        echo "Error: No .cube files found in OUT.autotest/"
-        exit 1
-    else
-        for cube in $cubefiles; do
-            if [[ "$cube" =~ ^wfi[0-9]+s[0-9]+(k[0-9]+)?re[.]cube$ ]]; then
-                wavefunction_re_files+=("$cube")
-                continue
-            fi
-            if [[ "$cube" =~ ^wfi[0-9]+s[0-9]+(k[0-9]+)?im[.]cube$ ]]; then
-                continue
-            fi
-            total_chg=$(python3 "$CUBE_TOOL" integrate "OUT.autotest/$cube")
-            echo "$cube $total_chg" >> $1
-        done
-    fi
-
-    for cube in "${wavefunction_re_files[@]}"; do
-        if [[ "$cube" =~ ^wfi([0-9]+)s([0-9]+)(k[0-9]+)?re[.]cube$ ]]; then
-            band=${BASH_REMATCH[1]}
-            spin=${BASH_REMATCH[2]}
-            kpoint=${BASH_REMATCH[3]}
-            state_prefix=${cube%re.cube}
-            fingerprint_args=(
-                "OUT.autotest/$cube"
-                "OUT.autotest/${state_prefix}im.cube"
-            )
-            if [ "$nspin" = "4" ]; then
-                if [ "$spin" != "1" ]; then
-                    continue
-                fi
-                lower_prefix="wfi${band}s2${kpoint}"
-                fingerprint_args+=(
-                    "OUT.autotest/${lower_prefix}re.cube"
-                    "OUT.autotest/${lower_prefix}im.cube"
-                )
-                result_prefix="wfi${band}${kpoint}_spinor_wfc_fp"
-            else
-                result_prefix="${state_prefix}_wfc_fp"
-            fi
-
-            if fingerprint=$(python3 "$CUBE_TOOL" fingerprint-wfc "${fingerprint_args[@]}"); then
-                while read -r metric value; do
-                    echo "${result_prefix}_${metric} $value" >> "$1"
-                done <<< "$fingerprint"
-            else
-                echo "Error: Failed to generate wavefunction fingerprint for $state_prefix"
-                exit 1
-            fi
-        fi
-    done
-fi
-
-# Check the pointwise Pauli identities when all PW nspin=4 spinor outputs are available.
-nspin=$(get_input_key_value "nspin" "INPUT")
-if_separate_k=$(get_input_key_value "if_separate_k" "INPUT")
-if [ "$nspin" = "4" ] && { [ "$if_separate_k" = "1" ] || [ "$if_separate_k" = "true" ]; } \
-    && [ -n "$out_wfc_norm" ] && [ -n "$out_wfc_re_im" ] && [ -n "$out_pchg" ]; then
-    if python3 "$CUBE_TOOL" check-spinor OUT.autotest; then
-        echo "pw_spinor_cube_identity 0" >> "$1"
-    else
-        echo "pw_spinor_cube_identity 1" >> "$1"
-    fi
-fi
-
-#--------------------------------------------
-# ML gene data descriptors (.npy)
-#--------------------------------------------
-descriptor_dir="OUT.autotest/MLKEDF_Descriptors"
-if [ -d "$descriptor_dir" ]; then
-	python3 $COLLECT_NPY_MEANS "$descriptor_dir" >> "$1"
-fi
-
-#--------------------------------------------
-# implicit solvation model
-#--------------------------------------------
-if ! test -z "$imp_sol" && [ $imp_sol == 1 ]; then
-	esol_el=`grep E_sol_el $running_path | awk '{print $3}'`
-	esol_cav=`grep E_sol_cav $running_path | awk '{print $3}'`
-	echo "esolelref $esol_el" >>$1
-	echo "esolcavref $esol_cav" >>$1
-fi
-
-#--------------------------------------------
-# random phase approximation
-#--------------------------------------------
-if ! test -z "$run_rpa" && [ $run_rpa == 1 ]; then
-	Etot_without_rpa=`grep Etot_without_rpa log.txt | awk 'BEGIN{FS=":"} {print $2}' `
-	echo "Etot_without_rpa $Etot_without_rpa" >> $1
-	rpa_outdir=$(get_input_key_value "rpa_outdir" "INPUT")
-	if [ -z "$rpa_outdir" ]; then
-		rpa_outdir="./OUT.librpa"
-	fi
-	rpa_outdir=${rpa_outdir%/}
-	shopt -s nullglob
-	rpa_ref_files=(refcoulomb_*.txt refCs_*.txt refshrink_sinvS_*.txt)
-	if [ ${#rpa_ref_files[@]} -gt 0 ]; then
-		IFS=$'\n' rpa_ref_files=($(printf '%s\n' "${rpa_ref_files[@]}" | LC_ALL=C sort))
-		unset IFS
-		for onref in "${rpa_ref_files[@]}"; do
-			oncal_name=${onref#ref}
-			oncal="$rpa_outdir/$oncal_name"
-			compare_key="CompareRPA_$(sanitize_result_key "$oncal_name")_pass"
-			record_compare_result "$1" "$compare_key" "$onref" "$oncal" 8 1
-		done
-	fi
-	shopt -u nullglob
-fi
-
-#--------------------------------------------
-# deepks
-#--------------------------------------------
-script_dir=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)
-bash ${script_dir}/catch_deepks_properties.sh $1
-
-#--------------------------------------------
-# check symmetry 
-#--------------------------------------------
-if ! test -z "$symmetry" && [ $symmetry == 1 ]; then
-	# exclude the nspin=4 MAGNETIC POINT/SPACE GROUP lines so they do not interfere
-	# with the crystallographic point-group / space-group detection below
-	pointgroup=`grep 'POINT GROUP =' $running_path | grep -v 'MAGNETIC' | grep -v 'BvK' | awk '{print $4}'`
-	spacegroup=`grep 'SPACE GROUP =' $running_path | grep -v 'MAGNETIC' | grep -v 'BvK' | awk '{print $7}'`
-	nksibz=`grep 'Number of irreducible k-points' $running_path | awk '{print $6}'`
-	echo "pointgroupref $pointgroup" >>$1
-	echo "spacegroupref $spacegroup" >>$1
-	echo "nksibzref $nksibz" >>$1
-	# (nspin=4) magnetic (Shubnikov) group analysis: capture the space-group-consistent
-	# magnetic point group. Only printed when the group is actually reduced (magnetic);
-	# non-magnetic nspin=4 does not print it, so the capture is skipped when empty.
-	if ! test -z "$nspin" && [ $nspin == 4 ]; then
-		magpointgroup=`grep 'MAGNETIC POINT GROUP IN SPACE GROUP' $running_path | awk '{print $NF}'`
-		if ! test -z "$magpointgroup"; then
-			echo "magpointgroupref $magpointgroup" >>$1
-		fi
-	fi
-fi
-
-#--------------------------------------------
-# check currents in rt-TDDFT 
-#--------------------------------------------
-if ! test -z "$out_current" && [ $out_current ]; then
-	current1ref=current_tot.txt.ref
-	current1cal=OUT.autotest/current_tot.txt
-	python3 $COMPARE_SCRIPT $current1ref $current1cal 10
-	echo "CompareCurrent_pass $?" >>$1
-fi
-
-#--------------------------------------------
-# Check electric fields in rt-TDDFT
-#--------------------------------------------
-if ! test -z "$out_efield" && [ "$out_efield" == 1 ]; then
-	efield_refs=(efield_*.txt.ref)
-	if [ ! -e "${efield_refs[0]}" ]; then
-		echo "CompareEfieldReference_pass 1" >>$1
-	else
-		for efield_ref in "${efield_refs[@]}"; do
-			efield_name=${efield_ref%.ref}
-			efield_key=$(sanitize_result_key "$efield_name")
-			record_compare_result "$1" "Compare${efield_key}_pass" "$efield_ref" "OUT.autotest/$efield_name" 8
-		done
-	fi
-fi
-
-#--------------------------------------------
-# Check vector potential in rt-TDDFT
-#--------------------------------------------
-if ! test -z "$out_vecpot" && [ "$out_vecpot" == 1 ]; then
-	record_compare_result "$1" "CompareVectorPot_pass" "vector_pot.txt.ref" "OUT.autotest/vector_pot.txt" 8
-fi
-
-#--------------------------------------------
-# Linear response function 
-#--------------------------------------------
-if [ $is_lr == 1 ]; then
-	shopt -s nullglob
-	lr_files=(OUT.autotest/trans_analysis_*_tda.dat)
-	if [ ${#lr_files[@]} -gt 0 ]; then
-		cat "${lr_files[@]}" | awk '/Excitation Energy/{p=1; next} p && /^[[:space:]]*[0-9]+[[:space:]]/{printf "excitationenergyref%d %.6f\n", ++n, $2} /Occupied orbital/{p=0}' >>$1
-	fi
-	shopt -u nullglob
-fi
-#--------------------------------------------
-# Check RDMFT method 
-#--------------------------------------------
-if ! test -z "$rdmft" && [[ $rdmft == 1 ]]; then
-	echo "" >>$1
-	echo "The following energy units are in Rydberg:" >>$1
-
-	E_TV_RDMFT=$(grep "E_TV_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_TV_RDMFT_ref $E_TV_RDMFT" >>$1
-
-	E_hartree_RDMFT=$(grep "E_hartree_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_hartree_RDMFT_ref $E_hartree_RDMFT" >>$1
-
-	Exc_cwp22_RDMFT=$(grep "Exc_cwp22_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
-	echo "Exc_cwp22_RDMFT_ref $Exc_cwp22_RDMFT" >>$1
-
-	E_Ewald=$(grep "E_Ewald" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_Ewald_ref $E_Ewald" >>$1
-
-	E_entropy=$(grep "E_entropy(-TS)" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_entropy_ref $E_entropy" >>$1
-
-	E_descf=$(grep "E_descf" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_descf_ref $E_descf" >>$1
-
-	Etotal_RDMFT=$(grep "Etotal_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
-	echo "Etotal_RDMFT_ref $Etotal_RDMFT" >>$1
-
-	Exc_ksdft=$(grep "Exc_ksdft" "$running_path" | tail -1 | awk '{print $2}')
-	echo "Exc_ksdft_ref $Exc_ksdft" >>$1
-
-	E_exx_ksdft=$(grep "E_exx_ksdft" "$running_path" | tail -1 | awk '{print $2}')
-	echo "E_exx_ksdft_ref $E_exx_ksdft" >>$1
-
-	echo "" >>$1
-fi
-
-#--------------------------------------------
-# Check if out_alllog is set to 1
-# and verify running*.log filenames
-#--------------------------------------------
-out_alllog=$(get_input_key_value "out_alllog" "INPUT")
-if ! test -z "$out_alllog" && [ $out_alllog -eq 1 ]; then
-    calculation=$(get_input_key_value "calculation" "INPUT")
-
-    if [ -z "$calculation" ]; then
-        echo "Error: calculation parameter not found in INPUT"
-        exit 1
-    fi
-
-    # Find all running*.log files in OUT.autotest directory
-    log_files=$(ls OUT.autotest/running*.log 2>/dev/null)
-
-    if [ -z "$log_files" ]; then
-        echo "Error: No running*.log files found in OUT.autotest/"
-        exit 1
-    fi
-
-    # Check each log file name contains the calculation parameter
-    all_valid=true
-    for log_file in $log_files; do
-        filename=$(basename "$log_file")
-        if [[ ! "$filename" =~ running_${calculation}_ ]]; then
-            echo "Error: Invalid log filename $filename - should contain 'running_${calculation}_'"
-            all_valid=false
-        fi
-    done
-
-    if $all_valid; then
-        echo "All log filenames contain 'running_${calculation}_' - validation passed"
-        echo "log_filename_validation 1" >>$1
-    else
-        echo "Error: Some log filenames do not contain 'running_${calculation}_'"
-        echo "log_filename_validation 0" >>$1
-        exit 1
-    fi
-fi
-
-#--------------------------------------------
-# Check time information 
-#--------------------------------------------
-#echo $total_band
-ttot=`grep $word_total_time $running_path | awk '{print $3}'`
-echo "totaltimeref $ttot" >>$1
diff --git a/tests/integrate/tools/CompareFile.py b/tests/integrate/validation_tools/CompareFile.py
similarity index 100%
rename from tests/integrate/tools/CompareFile.py
rename to tests/integrate/validation_tools/CompareFile.py
diff --git a/tests/integrate/validation_tools/catch_deepks_properties.sh b/tests/integrate/validation_tools/catch_deepks_properties.sh
new file mode 100644
index 00000000000..0fbde171308
--- /dev/null
+++ b/tests/integrate/validation_tools/catch_deepks_properties.sh
@@ -0,0 +1,14 @@
+#!/bin/bash
+
+# Standalone entry for the DeePKS property collector.
+#
+# catch_properties.sh sources props_deepks.sh directly; this thin wrapper is
+# kept for manual invocation, e.g. `bash catch_deepks_properties.sh result`.
+# props_init() is intentionally NOT called: standalone mode must append to
+# the caller-supplied result file without truncating it, and
+# run_deepks_props() reads the few INPUT switches it needs itself.
+PROPS_SCRIPT_DIR=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)
+source "$PROPS_SCRIPT_DIR/props_common.sh"
+props_result_file=$1
+source "$PROPS_SCRIPT_DIR/props_deepks.sh"
+run_deepks_props
diff --git a/tests/integrate/validation_tools/catch_properties.sh b/tests/integrate/validation_tools/catch_properties.sh
new file mode 100755
index 00000000000..22ef71b9e32
--- /dev/null
+++ b/tests/integrate/validation_tools/catch_properties.sh
@@ -0,0 +1,105 @@
+#!/bin/bash
+
+# mohan add 2025-05-03
+# this compare script is used in different integrate tests
+#
+# Entry point: sources the shared library (tool paths, helper functions,
+# one-time INPUT switch parsing) and then runs each property block below.
+PROPS_SCRIPT_DIR=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)
+source "$PROPS_SCRIPT_DIR/props_common.sh"
+props_init "$1"
+source "$PROPS_SCRIPT_DIR/props_basic.sh"
+source "$PROPS_SCRIPT_DIR/props_mat.sh"
+source "$PROPS_SCRIPT_DIR/props_cube.sh"
+source "$PROPS_SCRIPT_DIR/props_ml.sh"
+source "$PROPS_SCRIPT_DIR/props_tddft.sh"
+source "$PROPS_SCRIPT_DIR/props_deepks.sh"
+
+# Property collectors run in the same order as the original monolithic
+# script so result files stay byte-identical; props_finalize() writes the
+# trailing totaltimeref entry. Add a new category by dropping a
+# props_<cat>.sh next to the others and calling run_<cat>_props here.
+run_basic_props
+
+#-------------------------------
+# matrix collectors: out_dm1 (props_mat.sh)
+#-------------------------------
+run_mat_dm1_props
+
+#-------------------------------
+# cube collectors: out_pot/out_elf (props_cube.sh)
+#-------------------------------
+run_cube_pot_props
+
+#-------------------------------
+# matrix collectors (props_mat.sh): S/H(k)/XC/eband/H(R)/NPZ/r/T/dH
+#-------------------------------
+run_mat_props
+
+#---------------------------------------
+# cube collectors (props_cube.sh): chg/tau/LDOS/wfc real-space/PW/LCAO
+#---------------------------------------
+run_cube_props
+
+#--------------------------------------------
+# matrix collector: out_dm (props_mat.sh)
+#--------------------------------------------
+run_mat_dm_props
+
+#--------------------------------------------
+# cube collectors (props_cube.sh): mulliken/pchg/fingerprints/spinor
+#--------------------------------------------
+run_cube_tail_props
+
+#--------------------------------------------
+# ML collectors (props_ml.sh): MLKEDF descriptors
+#--------------------------------------------
+run_ml_descriptor_props
+
+#--------------------------------------------
+# basic collectors that run after ml: imp_sol
+#--------------------------------------------
+run_basic_props_post_ml
+
+#--------------------------------------------
+# ML collectors (props_ml.sh): RPA
+#--------------------------------------------
+run_ml_rpa_props
+
+#--------------------------------------------
+# DeePKS collectors (props_deepks.sh)
+#--------------------------------------------
+# Before the split this block ran as a separate `bash` process without -e,
+# so a failing helper (get_sum_*.py, a missing deepks_desc.dat) left an
+# empty value for the threshold check instead of aborting the collection.
+# Keep that behavior with a subshell that disables errexit.
+( set +e; run_deepks_props )
+
+#--------------------------------------------
+# basic collectors that run after deepks: symmetry
+#--------------------------------------------
+run_basic_props_post_deepks
+
+#--------------------------------------------
+# rt-TDDFT collectors (props_tddft.sh): current/efield/vecpot
+#--------------------------------------------
+run_tddft_props
+
+#--------------------------------------------
+# ML collectors (props_ml.sh): linear response excitations
+#--------------------------------------------
+run_ml_lr_props
+#--------------------------------------------
+# ML collectors (props_ml.sh): RDMFT energy terms
+#--------------------------------------------
+run_ml_rdmft_props
+
+#--------------------------------------------
+# basic collectors that run after rdmft: alllog
+#--------------------------------------------
+run_basic_props_post_rdmft
+
+#--------------------------------------------
+# trailing total-time entry
+#--------------------------------------------
+props_finalize "$1"
diff --git a/tests/integrate/tools/collect_npy_means.py b/tests/integrate/validation_tools/collect_npy_means.py
similarity index 100%
rename from tests/integrate/tools/collect_npy_means.py
rename to tests/integrate/validation_tools/collect_npy_means.py
diff --git a/tests/integrate/tools/compare_hsk_binary.py b/tests/integrate/validation_tools/compare_hsk_binary.py
similarity index 100%
rename from tests/integrate/tools/compare_hsk_binary.py
rename to tests/integrate/validation_tools/compare_hsk_binary.py
diff --git a/tests/integrate/tools/compare_hsr_binary.py b/tests/integrate/validation_tools/compare_hsr_binary.py
similarity index 100%
rename from tests/integrate/tools/compare_hsr_binary.py
rename to tests/integrate/validation_tools/compare_hsr_binary.py
diff --git a/tests/integrate/tools/cube_tool.py b/tests/integrate/validation_tools/cube_tool.py
similarity index 78%
rename from tests/integrate/tools/cube_tool.py
rename to tests/integrate/validation_tools/cube_tool.py
index 833e8443423..52ea0e64ac9 100755
--- a/tests/integrate/tools/cube_tool.py
+++ b/tests/integrate/validation_tools/cube_tool.py
@@ -9,14 +9,6 @@
     density, partial charge, wavefunction modulus, potential, and other scalar
     cube outputs. The command prints one number: ``sum(values) * voxel_volume``.
 
-``compare-wfc CAL_RE CAL_IM REF_RE REF_IM [CAL_RE CAL_IM REF_RE REF_IM ...]``
-    Compare one complex wavefunction state after removing its arbitrary global
-    U(1) phase. Pass one group of four files for a scalar wavefunction or for an
-    independently aligned spin channel. Pass two groups for an nspin=4 spinor;
-    all groups then share the same fitted phase. The command prints the maximum
-    pointwise complex error after alignment. It does not perform unitary
-    alignment within a degenerate subspace.
-
 ``fingerprint-wfc RE IM [RE IM ...]``
     Generate a compact, deterministic fingerprint of one complex wavefunction
     state. One real/imaginary pair represents a scalar component; two pairs in
@@ -45,7 +37,6 @@
 Examples:
 
     python3 cube_tool.py integrate OUT.autotest/charge.cube
-    python3 cube_tool.py compare-wfc cal_re.cube cal_im.cube ref_re.cube ref_im.cube
     python3 cube_tool.py fingerprint-wfc state_re.cube state_im.cube
     python3 cube_tool.py check-spinor OUT.autotest --tolerance 1e-8
 
@@ -213,76 +204,6 @@ def format_metric(value):
     return f"{value:.12e}"
 
 
-def read_wfc_component(calculated_re, calculated_im, reference_re, reference_im):
-    paths = (calculated_re, calculated_im, reference_re, reference_im)
-    cubes = [read_cube(path) for path in paths]
-    shape = cubes[0][0]
-    for path, cube in zip(paths[1:], cubes[1:]):
-        if cube[0] != shape:
-            raise ValueError(f"grid shape mismatch in {path}: expected {shape}, found {cube[0]}")
-
-    calculated = [complex(real, imag) for real, imag in zip(cubes[0][2], cubes[1][2])]
-    reference = [complex(real, imag) for real, imag in zip(cubes[2][2], cubes[3][2])]
-    return shape, calculated, reference
-
-
-def phase_aligned_error(file_groups):
-    calculated_components = []
-    reference_components = []
-    common_shape = None
-    for group in file_groups:
-        shape, calculated, reference = read_wfc_component(*group)
-        if common_shape is None:
-            common_shape = shape
-        elif shape != common_shape:
-            raise ValueError(
-                f"spinor component grid shape mismatch in {group[0]}: "
-                f"expected {common_shape}, found {shape}"
-            )
-        calculated_components.append(calculated)
-        reference_components.append(reference)
-
-    calculated_norm = sum(
-        abs(value) ** 2 for component in calculated_components for value in component
-    )
-    reference_norm = sum(
-        abs(value) ** 2 for component in reference_components for value in component
-    )
-    if not math.isfinite(calculated_norm) or calculated_norm == 0.0:
-        raise ValueError("calculated wavefunction has zero or non-finite norm")
-    if not math.isfinite(reference_norm) or reference_norm == 0.0:
-        raise ValueError("reference wavefunction has zero or non-finite norm")
-
-    overlap = sum(
-        reference.conjugate() * calculated
-        for calculated_component, reference_component in zip(
-            calculated_components, reference_components
-        )
-        for calculated, reference in zip(calculated_component, reference_component)
-    )
-    if (
-        not math.isfinite(overlap.real)
-        or not math.isfinite(overlap.imag)
-        or abs(overlap) == 0.0
-    ):
-        raise ValueError("wavefunction overlap is zero or non-finite; the global phase is undefined")
-
-    phase = overlap.conjugate() / abs(overlap)
-    return max(
-        abs(phase * calculated - reference)
-        for calculated_component, reference_component in zip(
-            calculated_components, reference_components
-        )
-        for calculated, reference in zip(calculated_component, reference_component)
-    )
-
-
-def parse_wfc_groups(paths):
-    if len(paths) % 4 != 0:
-        raise ValueError("expected four cube paths per component: CAL_RE CAL_IM REF_RE REF_IM")
-    return [paths[index : index + 4] for index in range(0, len(paths), 4)]
-
-
 def read_dense_shape(directory):
     pattern = re.compile(
         r"fft grid for dense charge/potential\s*=\s*\[\s*([0-9]+),\s*([0-9]+),\s*([0-9]+)\s*\]"
@@ -391,10 +312,6 @@ def run_integrate(args):
     print(f"{integrate_cube(args.cube):.10g}")
 
 
-def run_compare_wfc(args):
-    print(f"{phase_aligned_error(parse_wfc_groups(args.cube_paths)):.10g}")
-
-
 def run_fingerprint_wfc(args):
     for name, value in wfc_fingerprint(args.cube_paths):
         print(f"{name} {format_metric(value)}")
@@ -416,16 +333,6 @@ def build_parser():
     integrate_parser.add_argument("cube", type=Path)
     integrate_parser.set_defaults(handler=run_integrate)
 
-    compare_parser = subparsers.add_parser(
-        "compare-wfc", help="compare one complex state after global phase alignment"
-    )
-    compare_parser.add_argument(
-        "cube_paths",
-        nargs="+",
-        help="CAL_RE CAL_IM REF_RE REF_IM, repeated for spinor components",
-    )
-    compare_parser.set_defaults(handler=run_compare_wfc)
-
     fingerprint_parser = subparsers.add_parser(
         "fingerprint-wfc",
         help="generate a deterministic global-phase-invariant wavefunction fingerprint",
diff --git a/tests/integrate/validation_tools/props_basic.sh b/tests/integrate/validation_tools/props_basic.sh
new file mode 100644
index 00000000000..50b0ca88822
--- /dev/null
+++ b/tests/integrate/validation_tools/props_basic.sh
@@ -0,0 +1,173 @@
+#!/bin/bash
+
+# Basic (energy/force/stress/DOS/Onsager/solvation/symmetry/alllog)
+# property collectors.
+#
+# Sourced by catch_properties.sh after props_common.sh; relies on the global
+# variables set by props_init() ($calculation, $running_path, $natom,
+# $nspin, $is_lr, $has_*, $symmetry, $imp_sol, ...).
+#
+# The original monolithic script interleaved these checks with blocks that
+# now live in other modules (ML descriptors, DeePKS, RDMFT). To preserve the
+# exact emission order of result lines, this module exposes four hooks that
+# the entry point calls at the matching positions:
+#   run_basic_props()             - before the matrix/cube collectors
+#   run_basic_props_post_ml()     - after the ML descriptor block
+#   run_basic_props_post_deepks() - after the DeePKS block
+#   run_basic_props_post_rdmft()  - after the RDMFT block
+#
+# All result lines are appended to $props_result_file.
+
+run_basic_props(){
+
+#----------------------------
+# total energy information
+#----------------------------
+if [ $calculation != "get_wf" ]\
+&& [ $calculation != "get_pchg" ] && [ $calculation != "get_s" ]\
+&& [ $is_lr == 0 ]; then
+	etot=$(grep "ETOT_" "$running_path" | tail -1 | awk '{print $2}')
+	etotperatom=`awk 'BEGIN {x='$etot';y='$natom';printf "%.10f\n",x/y}'`
+	echo "etotref $etot" >>$props_result_file
+	echo "etotperatomref $etotperatom" >>$props_result_file
+fi
+
+# Opt-in collinear magnetic-state check. Comparing both moments distinguishes
+# compensated AFM from NM; the reference tolerance is 1e-3 mu_B per cell.
+if [ "$nspin" = "2" ] && [ -f magnetism.ref ]; then
+    awk '
+        /Total magnetism \(Bohr mag\/cell\)/ {total = $NF; have_total = 1}
+        /Absolute magnetism \(Bohr mag\/cell\)/ {absolute = $NF; have_absolute = 1}
+        END {
+            if (!have_total || !have_absolute) exit 1
+            print total, absolute
+        }
+    ' "$running_path" > magnetism.out
+    record_compare_result "$props_result_file" "CompareMagnetism_pass" "magnetism.ref" "magnetism.out" 3
+fi
+
+#----------------------------
+# force information
+#----------------------------
+if ! test -z "$has_force" && [ $has_force == 1 ]; then
+	nn3=`echo "$natom + 3" |bc`
+    # check the last step result
+    grep -A$nn3 "TOTAL-FORCE" $running_path |awk 'NF==4{print $2,$3,$4}' | tail -$natom > force.txt
+	total_force=`sum_file force.txt`
+    rm force.txt
+	echo "totalforceref $total_force" >>$props_result_file
+fi
+
+#-------------------------------
+# stress information
+#-------------------------------
+if ! test -z "$has_stress" && [  $has_stress == 1 ]; then
+    grep -A6 "TOTAL-STRESS" $running_path| awk 'NF==3' | tail -3> stress.txt
+	total_stress=`sum_file stress.txt`
+	rm stress.txt
+	echo "totalstressref $total_stress" >>$props_result_file
+fi
+
+#-------------------------------
+# DOS information
+#-------------------------------
+if ! test -z "$has_dos"  && [  $has_dos == 1 ]; then
+	total_dos=`cat OUT.autotest/dos*.txt | awk 'END {print}' | awk '{print $3}'`
+	echo "totaldosref $total_dos" >> $props_result_file
+fi
+
+#-------------------------------
+# Onsager coefficiency
+#-------------------------------
+if ! test -z "$has_cond"  && [  $has_cond == 1 ]; then
+	onref=refOnsager.txt
+	oncal=OUT.autotest/Onsager.txt
+	python3 $COMPARE_SCRIPT $onref $oncal 3 -com_type 0
+    echo "CompareH_Failed $?" >>$props_result_file
+	rm -f je-je.txt Chebycoef
+fi
+
+}
+
+run_basic_props_post_ml(){
+
+#--------------------------------------------
+# implicit solvation model
+#--------------------------------------------
+if ! test -z "$imp_sol" && [ $imp_sol == 1 ]; then
+	esol_el=`grep E_sol_el $running_path | awk '{print $3}'`
+	esol_cav=`grep E_sol_cav $running_path | awk '{print $3}'`
+	echo "esolelref $esol_el" >>$props_result_file
+	echo "esolcavref $esol_cav" >>$props_result_file
+fi
+
+}
+
+run_basic_props_post_deepks(){
+
+#--------------------------------------------
+# check symmetry
+#--------------------------------------------
+if ! test -z "$symmetry" && [ $symmetry == 1 ]; then
+	# exclude the nspin=4 MAGNETIC POINT/SPACE GROUP lines so they do not interfere
+	# with the crystallographic point-group / space-group detection below
+	pointgroup=`grep 'POINT GROUP =' $running_path | grep -v 'MAGNETIC' | grep -v 'BvK' | awk '{print $4}'`
+	spacegroup=`grep 'SPACE GROUP =' $running_path | grep -v 'MAGNETIC' | grep -v 'BvK' | awk '{print $7}'`
+	nksibz=`grep 'Number of irreducible k-points' $running_path | awk '{print $6}'`
+	echo "pointgroupref $pointgroup" >>$props_result_file
+	echo "spacegroupref $spacegroup" >>$props_result_file
+	echo "nksibzref $nksibz" >>$props_result_file
+	# (nspin=4) magnetic (Shubnikov) group analysis: capture the space-group-consistent
+	# magnetic point group. Only printed when the group is actually reduced (magnetic);
+	# non-magnetic nspin=4 does not print it, so the capture is skipped when empty.
+	if ! test -z "$nspin" && [ $nspin == 4 ]; then
+		magpointgroup=`grep 'MAGNETIC POINT GROUP IN SPACE GROUP' $running_path | awk '{print $NF}'`
+		if ! test -z "$magpointgroup"; then
+			echo "magpointgroupref $magpointgroup" >>$props_result_file
+		fi
+	fi
+fi
+
+}
+
+run_basic_props_post_rdmft(){
+
+#--------------------------------------------
+# Check if out_alllog is set to 1
+# and verify running*.log filenames
+#--------------------------------------------
+if ! test -z "$out_alllog" && [ $out_alllog -eq 1 ]; then
+    if [ -z "$calculation" ]; then
+        echo "Error: calculation parameter not found in INPUT"
+        exit 1
+    fi
+
+    # Find all running*.log files in OUT.autotest directory
+    log_files=$(ls OUT.autotest/running*.log 2>/dev/null)
+
+    if [ -z "$log_files" ]; then
+        echo "Error: No running*.log files found in OUT.autotest/"
+        exit 1
+    fi
+
+    # Check each log file name contains the calculation parameter
+    all_valid=true
+    for log_file in $log_files; do
+        filename=$(basename "$log_file")
+        if [[ ! "$filename" =~ running_${calculation}_ ]]; then
+            echo "Error: Invalid log filename $filename - should contain 'running_${calculation}_'"
+            all_valid=false
+        fi
+    done
+
+    if $all_valid; then
+        echo "All log filenames contain 'running_${calculation}_' - validation passed"
+        echo "log_filename_validation 1" >>$props_result_file
+    else
+        echo "Error: Some log filenames do not contain 'running_${calculation}_'"
+        echo "log_filename_validation 0" >>$props_result_file
+        exit 1
+    fi
+fi
+
+}
diff --git a/tests/integrate/validation_tools/props_common.sh b/tests/integrate/validation_tools/props_common.sh
new file mode 100644
index 00000000000..4068370ebb3
--- /dev/null
+++ b/tests/integrate/validation_tools/props_common.sh
@@ -0,0 +1,168 @@
+#!/bin/bash
+
+# Common library for the integrate-test property collectors.
+#
+# This file is meant to be *sourced*, not executed. It provides:
+#   - absolute paths to the helper tools (CompareFile.py, cube_tool.py, ...),
+#     resolved from this file's own location so callers no longer depend on
+#     the hard-coded "../../integrate/validation_tools" relative path;
+#   - the shared helper functions (sum_file, get_input_key_value,
+#     sanitize_result_key, record_compare_result);
+#   - props_init(): one-time parsing of all INPUT switch keys into global
+#     shell variables, plus clearing of the result file;
+#   - props_finalize(): the always-emitted total-time entry.
+#
+# Extension contract: the entry script (catch_properties.sh) sources this
+# file and then each props_<category>.sh module. A module defines
+# run_<category>_props() that reads the global switch variables set by
+# props_init() and appends "key value" lines to the result file. Keys used
+# by a single module only (e.g. deepks_*) may be read by that module itself.
+
+# Absolute path of the directory containing this file
+# (i.e. integrate/validation_tools).
+PROPS_TOOLS_DIR=$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)
+
+COMPARE_SCRIPT="$PROPS_TOOLS_DIR/CompareFile.py"
+CUBE_TOOL="$PROPS_TOOLS_DIR/cube_tool.py"
+COLLECT_NPY_MEANS="$PROPS_TOOLS_DIR/collect_npy_means.py"
+
+
+sum_file(){
+	line=`grep -vc '^$' $1`
+	inc=1
+	if ! test -z $2; then
+		inc=$2
+	fi
+	sum=0.0
+	for (( num=1 ; num<=$line ; num+=$inc ));do
+		value_line=(` sed -n "$num p" $1 | head -n1 `)
+		colume=`echo ${#value_line[@]}`
+		for (( col=0 ; col<$colume ; col++ ));do
+			value=`echo ${value_line[$col]}`
+			sum=`awk 'BEGIN {x='$sum';y='$value';printf "%.6f\n",x+sqrt(y*y)}'`
+		done
+	done
+	echo $sum
+}
+
+
+get_input_key_value(){
+	key=$1
+	inputf=$2
+	value=$(awk -v key=$key '{if($1==key) a=$2} END {print a}' $inputf)
+	echo $value
+}
+
+
+sanitize_result_key(){
+	echo "$1" | sed 's/[^A-Za-z0-9_]/_/g'
+}
+
+
+record_compare_result(){
+	result_file=$1
+	result_key=$2
+	ref_file=$3
+	cal_file=$4
+	accuracy=${5:-8}
+	use_abs=${6:-0}
+
+	if [ ! -f "$ref_file" ] || [ ! -f "$cal_file" ]; then
+		echo "$result_key 1" >> "$result_file"
+		return
+	fi
+
+	python3 $COMPARE_SCRIPT "$ref_file" "$cal_file" "$accuracy" -abs "$use_abs"
+	echo "$result_key $?" >> "$result_file"
+}
+
+
+# props_init RESULT_FILE
+#
+# Reads the shared INPUT switch keys once into global variables, locates the
+# running log, derives shared values (natom, is_lr, ...), and truncates the
+# result file. Must be called from the test-case directory (where INPUT and
+# OUT.autotest live) before any run_<category>_props function.
+props_init(){
+	props_result_file=$1
+
+	# the command will ignore lines starting with #
+	calculation=`grep calculation INPUT | grep -v '^#' | awk '{print $2}' | sed s/[[:space:]]//g`
+
+	running_path=$(ls OUT.autotest/running_${calculation}*.log 2>/dev/null | head -1)
+	if [ -z "$running_path" ]; then
+	    echo "Error: No running log file found for calculation=$calculation in OUT.autotest/"
+	    exit 1
+	fi
+
+	natom=`grep -En '(^|[[:space:]])TOTAL ATOM NUMBER($|[[:space:]])' $running_path | tail -1 | awk '{print $6}'`
+	has_force=$(get_input_key_value "cal_force" "INPUT")
+	has_stress=$(get_input_key_value "cal_stress" "INPUT")
+	has_band=$(get_input_key_value "out_band" "INPUT")
+	has_dos=$(get_input_key_value "out_dos" "INPUT")
+	has_cond=$(get_input_key_value "cal_cond" "INPUT")
+	out_hsk=$(get_input_key_value "out_hsk" "INPUT")
+	out_hsr=$(get_input_key_value "out_hsr" "INPUT")
+	has_hs=$(get_input_key_value "out_mat_hs" "INPUT")
+	has_hs2=$(get_input_key_value "out_mat_hs2" "INPUT")
+	out_hr_npz=$(get_input_key_value "out_hr_npz" "INPUT")
+	out_hsr_npz=$(get_input_key_value "out_hsr_npz" "INPUT")
+	out_dm_npz=$(get_input_key_value "out_dm_npz" "INPUT")
+	if ! test -z "$out_hsk"; then
+	    has_hs=$out_hsk
+	fi
+	if ! test -z "$out_hsr"; then
+	    has_hs2=$out_hsr
+	fi
+	has_xc=$(get_input_key_value "out_mat_xc" "INPUT")
+	has_xc2=$(get_input_key_value "out_mat_xc2" "INPUT")
+	has_eband_separate=$(get_input_key_value "out_eband_terms" "INPUT")
+	has_lowf=$(get_input_key_value "out_wfc_lcao" "INPUT")
+	out_app_flag=$(get_input_key_value "out_app_flag" "INPUT")
+	has_wfc_r=$(get_input_key_value "out_wfc_r" "INPUT")
+	has_wfc_pw=$(get_input_key_value "out_wfc_pw" "INPUT")
+	out_dm=$(get_input_key_value "out_dm" "INPUT")
+	out_mul=$(get_input_key_value "out_mul" "INPUT")
+	gamma_only=$(get_input_key_value "gamma_only" "INPUT")
+	imp_sol=$(get_input_key_value "imp_sol" "INPUT")
+	run_rpa=$(get_input_key_value "rpa" "INPUT")
+	out_pot=$(get_input_key_value "out_pot" "INPUT")
+	out_elf=$(get_input_key_value "out_elf" "INPUT")
+	out_dm1=$(get_input_key_value "out_dm1" "INPUT")
+	out_pband=$(get_input_key_value "out_proj_band" "INPUT")
+	toW90=$(get_input_key_value "towannier90" "INPUT")
+	has_mat_r=$(get_input_key_value "out_mat_r" "INPUT")
+	has_mat_t=$(get_input_key_value "out_mat_t" "INPUT")
+	has_mat_syns=$(get_input_key_value "cal_syns" "INPUT")
+	has_mat_dh=$(get_input_key_value "out_mat_dh" "INPUT")
+	has_scan=$(get_input_key_value "dft_functional" "INPUT")
+	out_chg=$(get_input_key_value "out_chg" "INPUT")
+	has_ldos=$(get_input_key_value "out_ldos" "INPUT")
+	esolver_type=$(get_input_key_value "esolver_type" "INPUT")
+	rdmft=$(get_input_key_value "rdmft" "INPUT")
+	word_total_time="atomic_world"
+	symmetry=$(get_input_key_value "symmetry" "INPUT")
+	out_current=$(get_input_key_value "out_current" "INPUT")
+	out_efield=$(get_input_key_value "out_efield" "INPUT")
+	out_vecpot=$(get_input_key_value "out_vecpot" "INPUT")
+	nspin=$(get_input_key_value "nspin" "INPUT")
+	out_alllog=$(get_input_key_value "out_alllog" "INPUT")
+	test -e $props_result_file && rm $props_result_file
+
+	# if NOT non-self-consistent calculations or linear response
+	is_lr=0
+	if [ ! -z $esolver_type ] && ([ $esolver_type == "lr" ] || [ $esolver_type == "ks-lr" ]); then
+		is_lr=1
+	fi
+}
+
+
+# props_finalize RESULT_FILE
+#
+# Appends the always-present total-time entry. Kept as the single trailing
+# step so new modules can be inserted before it without touching the ending.
+props_finalize(){
+	props_result_file=$1
+	ttot=`grep $word_total_time $running_path | awk '{print $3}'`
+	echo "totaltimeref $ttot" >> $props_result_file
+}
diff --git a/tests/integrate/validation_tools/props_cube.sh b/tests/integrate/validation_tools/props_cube.sh
new file mode 100644
index 00000000000..593dc2d469a
--- /dev/null
+++ b/tests/integrate/validation_tools/props_cube.sh
@@ -0,0 +1,289 @@
+#!/bin/bash
+
+# Real-space cube / wave-function property collectors.
+#
+# Sourced by catch_properties.sh after props_common.sh; relies on the global
+# switch variables set by props_init() and appends result lines to
+# $props_result_file.
+#
+# The cube collectors originally wrapped around the out_dm matrix block
+# (props_mat.sh), so this module exposes three hooks called at the matching
+# positions to preserve result-line order:
+#   run_cube_pot_props()  - out_pot (1/2) and out_elf cubes
+#   run_cube_props()      - chg/SAN tau/LDOS and wfc real-space/PW/LCAO checks
+#   run_cube_tail_props() - mulliken, pchg cubes, get_wf/get_pchg cube
+#                           integration/fingerprints, nspin=4 spinor identity
+
+run_cube_pot_props(){
+
+#-------------------------------
+# echo $out_pot1
+#-------------------------------
+if ! test -z "$out_pot"  && [  $out_pot == 1 ]; then
+	pot1ref=pot.cube.ref
+	pot1cal=OUT.autotest/pot.cube
+	python3 $COMPARE_SCRIPT $pot1ref $pot1cal 3
+	echo "ComparePot1_pass $?" >>$props_result_file
+fi
+
+#-------------------------------
+#echo $out_pot2
+#-------------------------------
+if ! test -z "$out_pot"  && [  $out_pot == 2 ]; then
+	pot1ref=potes.cube.ref
+	pot1cal=OUT.autotest/potes.cube
+	python3 $COMPARE_SCRIPT $pot1ref $pot1cal 8
+	echo "ComparePot_pass $?" >>$props_result_file
+fi
+
+#-------------------------------
+# Electron localized function
+# echo $out_elf
+#-------------------------------
+if ! test -z "$out_elf"  && [  $out_elf == 1 ]; then
+	elf1ref=elftot.cube.ref
+	elf1cal=OUT.autotest/elftot.cube
+	python3 $COMPARE_SCRIPT $elf1ref $elf1cal 3
+	echo "ComparePot1_pass $?" >>$props_result_file
+fi
+
+}
+
+run_cube_props(){
+
+#---------------------------------------
+# Charge density
+#---------------------------------------
+#echo $out_chg
+if ! test -z "$out_chg"  && [  $out_chg -ge 1 ]; then
+	record_compare_result "$props_result_file" "chg.cube_pass" "chg.cube.ref" "OUT.autotest/chg.cube" 6
+fi
+
+
+#---------------------------------------
+# SCAN exchange-correlation information
+#echo $has_scan
+#---------------------------------------
+if ! test -z "$has_scan"  && [  $has_scan == "scan" ] && \
+       ! test -z "$out_chg" && [ $out_chg == 1 ]; then
+    python3 $COMPARE_SCRIPT tau.cube.ref OUT.autotest/tau.cube 8
+    echo "tau.cube_pass $?" >>$props_result_file
+fi
+
+#---------------------------------------
+# local density of states
+# echo $has_ldos
+#---------------------------------------
+if ! test -z "$has_ldos"  && [  $has_ldos == 1 ]; then
+    stm_bias=$(get_input_key_value "stm_bias" "OUT.autotest/INPUT.info")
+    python3 $COMPARE_SCRIPT LDOS.cube.ref OUT.autotest/LDOS_"$stm_bias"eV.cube 8
+    echo "LDOS.cube_pass $?" >> $props_result_file
+fi
+
+#---------------------------------------
+# wave functions in real space
+# echo "$has_wfc_r" ## test out_wfc_r > 0
+#---------------------------------------
+if ! test -z "$has_wfc_r"  && [ $has_wfc_r == 1 ]; then
+	if [[ ! -f OUT.autotest/running_scf.log ]];then
+		echo "Can't find file OUT.autotest/running_scf.log"
+		exit 1
+	fi
+	nband=$(grep NBANDS OUT.autotest/running_scf.log|awk '{print $3}')
+    allgrid=$(grep "fft grid for wave functions" OUT.autotest/running_scf.log | awk -F "[=,\\\[\\\]]" '{print $3*$4*$5}')
+	for((band=0;band<$nband;band++));do
+		if [[ -f "OUT.autotest/wfc_realspace/wfc_realspace_0_$band" ]];then
+			variance_wfc_r=`sed -n "13,$"p OUT.autotest/wfc_realspace/wfc_realspace_0_$band | \
+						awk -v all=$allgrid 'BEGIN {sumall=0} {for(i=1;i<=NF;i++) {sumall+=($i-1)*($i-1)}}\
+						END {printf"%.5f",(sumall/all)}'`
+			echo "variance_wfc_r_0_$band $variance_wfc_r" >>$props_result_file
+		else
+			echo "Can't find file OUT.autotest/wfc_realspace/wfc_realspace_0_$band"
+			exit 1
+		fi
+	done
+fi
+
+#--------------------------------------------
+# wave functions in plane wave basis
+# echo "$has_wfc_pw" ## test out_wfc_pw > 0
+#--------------------------------------------
+if ! test -z "$has_wfc_pw"  && [ $has_wfc_pw == 1 ]; then
+
+    # according to nspin value
+    if [ "$nspin" -eq 1 ]; then
+        filename="wfk1_pw.txt"
+    elif [ "$nspin" -eq 2 ]; then
+        filename="wfk1s1_pw.txt"
+    else
+        # other nspin cases
+        echo "Unsupported nspin value: $nspin"
+        exit 1
+    fi
+
+    full_path="OUT.autotest/$filename"
+
+	if [[ ! -f "$full_path" ]];then
+		echo "Can't find file $full_path"
+		exit 1
+	fi
+	awk 'BEGIN {max=0;read=0;band=1}
+	{
+		if(read==0 && $2 == "Band" && $3 == band){read=1}
+		else if(read==1 && $2 == "Band" && $3 == band)
+			{printf"Max_wfc_%d %.4f\n",band,max;read =0;band+=1;max=0}
+		else if(read==1)
+			{
+				for(i=1;i<=NF;i++)
+				{
+					if(sqrt($i*$i)>max) {max=sqrt($i*$i)}
+				}
+			}
+	}' "$full_path" >> "$props_result_file"
+fi
+
+
+#--------------------------------------------
+# wave functions in LCAO basis
+# echo "$has_lowf" # test out_wfc_lcao > 0
+#--------------------------------------------
+if ! test -z "$has_lowf"  && [ $has_lowf == 1 ]; then
+	if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
+		wfc_cal=OUT.autotest/wf_nao.txt
+		wfc_ref=wf_nao.txt.ref
+	else  # multi-k point case
+		if ! test -z "$out_app_flag"  && [ $out_app_flag == 0 ]; then
+			wfc_name=wfk1g3_nao
+			input_file=WFC/wfk1g3_nao
+		else
+			wfc_name=wfk2_nao
+			input_file=wfk2_nao
+		fi
+		awk 'BEGIN {flag=999}
+    	{
+        	if($2 == "(band)") {flag=2;print $0}
+        	else if(flag>0) {flag-=1;print $0}
+        	else if(flag==0)
+        	{
+            	for(i=1;i<=NF/2;i++)
+            	{printf "%.10e ",sqrt( $(2*i)*$(2*i)+$(2*i-1)*$(2*i-1) )};
+            	printf "\n"
+        	}
+        	else {print $0}
+    	}' OUT.autotest/"$input_file".txt > OUT.autotest/"$wfc_name"_mod.txt
+		wfc_cal=OUT.autotest/"$wfc_name"_mod.txt
+		wfc_ref="$wfc_name"_mod.txt.ref
+	fi
+
+	python3 $COMPARE_SCRIPT $wfc_cal $wfc_ref 8 -abs 1
+	echo "Compare_wfc_lcao_pass $?" >>$props_result_file
+fi
+
+}
+
+run_cube_tail_props(){
+
+#--------------------------------------------
+# mulliken charge
+#--------------------------------------------
+if ! test -z "$out_mul"  && [ $out_mul == 1 ]; then
+    python3 $COMPARE_SCRIPT mulliken.txt.ref OUT.autotest/mulliken.txt 3
+	echo "Compare_mulliken_pass $?" >>$props_result_file
+fi
+
+#--------------------------------------------
+# Process .cube files for:
+# 1. get_wf/get_pchg calculation tag (LCAO)
+# 2. out_wfc_norm/out_wfc_re_im/out_pchg (PW)
+#--------------------------------------------
+shopt -s nullglob
+for pchg_ref in pchgi*.cube.ref; do
+    pchg_cube=${pchg_ref%.ref}
+    pchg_key=$(sanitize_result_key "${pchg_cube}_compare")
+    record_compare_result "$props_result_file" "$pchg_key" "$pchg_ref" "OUT.autotest/$pchg_cube" 6
+done
+shopt -u nullglob
+
+need_process_cube=false
+# Check if this is a LCAO calculation with get_wf/get_pchg
+if [ $calculation == "get_wf" ] || [ $calculation == "get_pchg" ]; then
+    need_process_cube=true
+fi
+# Check if this is a PW calculation with out_wfc_norm/out_wfc_re_im
+out_wfc_norm=$(get_input_key_value "out_wfc_norm" "INPUT")
+out_wfc_re_im=$(get_input_key_value "out_wfc_re_im" "INPUT")
+out_pchg=$(get_input_key_value "out_pchg" "INPUT")
+if [ -n "$out_wfc_norm" ] || [ -n "$out_wfc_re_im" ] || [ -n "$out_pchg" ]; then
+    need_process_cube=true
+fi
+# Process .cube files if needed
+if [ "$need_process_cube" = true ]; then
+    cubefiles=$(ls OUT.autotest/ | grep -E '.cube$')
+    wavefunction_re_files=()
+
+    if [ -z "$cubefiles" ]; then
+        echo "Error: No .cube files found in OUT.autotest/"
+        exit 1
+    else
+        for cube in $cubefiles; do
+            if [[ "$cube" =~ ^wfi[0-9]+s[0-9]+(k[0-9]+)?re[.]cube$ ]]; then
+                wavefunction_re_files+=("$cube")
+                continue
+            fi
+            if [[ "$cube" =~ ^wfi[0-9]+s[0-9]+(k[0-9]+)?im[.]cube$ ]]; then
+                continue
+            fi
+            total_chg=$(python3 "$CUBE_TOOL" integrate "OUT.autotest/$cube")
+            echo "$cube $total_chg" >> $props_result_file
+        done
+    fi
+
+    for cube in "${wavefunction_re_files[@]}"; do
+        if [[ "$cube" =~ ^wfi([0-9]+)s([0-9]+)(k[0-9]+)?re[.]cube$ ]]; then
+            band=${BASH_REMATCH[1]}
+            spin=${BASH_REMATCH[2]}
+            kpoint=${BASH_REMATCH[3]}
+            state_prefix=${cube%re.cube}
+            fingerprint_args=(
+                "OUT.autotest/$cube"
+                "OUT.autotest/${state_prefix}im.cube"
+            )
+            if [ "$nspin" = "4" ]; then
+                if [ "$spin" != "1" ]; then
+                    continue
+                fi
+                lower_prefix="wfi${band}s2${kpoint}"
+                fingerprint_args+=(
+                    "OUT.autotest/${lower_prefix}re.cube"
+                    "OUT.autotest/${lower_prefix}im.cube"
+                )
+                result_prefix="wfi${band}${kpoint}_spinor_wfc_fp"
+            else
+                result_prefix="${state_prefix}_wfc_fp"
+            fi
+
+            if fingerprint=$(python3 "$CUBE_TOOL" fingerprint-wfc "${fingerprint_args[@]}"); then
+                while read -r metric value; do
+                    echo "${result_prefix}_${metric} $value" >> "$props_result_file"
+                done <<< "$fingerprint"
+            else
+                echo "Error: Failed to generate wavefunction fingerprint for $state_prefix"
+                exit 1
+            fi
+        fi
+    done
+fi
+
+# Check the pointwise Pauli identities when all PW nspin=4 spinor outputs are available.
+nspin=$(get_input_key_value "nspin" "INPUT")
+if_separate_k=$(get_input_key_value "if_separate_k" "INPUT")
+if [ "$nspin" = "4" ] && { [ "$if_separate_k" = "1" ] || [ "$if_separate_k" = "true" ]; } \
+    && [ -n "$out_wfc_norm" ] && [ -n "$out_wfc_re_im" ] && [ -n "$out_pchg" ]; then
+    if python3 "$CUBE_TOOL" check-spinor OUT.autotest; then
+        echo "pw_spinor_cube_identity 0" >> "$props_result_file"
+    else
+        echo "pw_spinor_cube_identity 1" >> "$props_result_file"
+    fi
+fi
+
+}
diff --git a/tests/integrate/tools/catch_deepks_properties.sh b/tests/integrate/validation_tools/props_deepks.sh
similarity index 75%
rename from tests/integrate/tools/catch_deepks_properties.sh
rename to tests/integrate/validation_tools/props_deepks.sh
index d9039d261e9..918eee161ac 100644
--- a/tests/integrate/tools/catch_deepks_properties.sh
+++ b/tests/integrate/validation_tools/props_deepks.sh
@@ -1,30 +1,15 @@
 #!/bin/bash
-COMPARE_SCRIPT="../../integrate/tools/CompareFile.py"
-
-sum_file(){
-	line=`grep -vc '^$' $1`
-	inc=1
-	if ! test -z $2; then
-		inc=$2
-	fi	
-	sum=0.0
-	for (( num=1 ; num<=$line ; num+=$inc ));do
-		value_line=(` sed -n "$num p" $1 | head -n1 `)
-		colume=`echo ${#value_line[@]}`
-		for (( col=0 ; col<$colume ; col++ ));do
-			value=`echo ${value_line[$col]}`
-			sum=`awk 'BEGIN {x='$sum';y='$value';printf "%.6f\n",x+sqrt(y*y)}'` 
-		done
-	done
-	echo $sum
-}
 
-get_input_key_value(){
-	key=$1
-	inputf=$2
-	value=$(awk -v key=$key '{if($1==key) a=$2} END {print a}' $inputf)
-	echo $value
-}
+# DeePKS label / descriptor property collectors.
+#
+# Sourced by catch_properties.sh after props_common.sh; can also be sourced
+# by the catch_deepks_properties.sh standalone entry. Relies on the shared
+# helpers from props_common.sh ($COMPARE_SCRIPT, sum_file,
+# get_input_key_value) and appends result lines to $props_result_file.
+#
+# The get_sum_*.py helpers below are invoked with a "../tools/" path that is
+# relative to the test-case CWD (tests/09_DeePKS/<case>), where it resolves
+# to tests/09_DeePKS/tools/; this is intentional and must stay CWD-relative.
 
 # General function to process npy files
 process_npy() {
@@ -33,7 +18,7 @@ process_npy() {
     local file_prefix=$3
     local base_prefix=$4
     local output_name=$5
-    
+
     local total="0"
     local file_pattern=""
     local base_pattern=""
@@ -43,7 +28,7 @@ process_npy() {
     if [ "$file_prefix" = "ftot" ] || [ "$file_prefix" = "stot" ]; then
         is_force_or_stress=1
     fi
-    
+
     # Determine file pattern based on mode
     if [ "$mode" = "multi" ]; then
         # multi mode: multiple files with _e* suffix from different electronic steps, unless for force and stress
@@ -59,19 +44,23 @@ process_npy() {
         file_pattern="OUT.autotest/deepks_${file_prefix}.npy"
         base_pattern="OUT.autotest/deepks_${base_prefix}.npy"
     fi
-    
+
     # Process files
     for file in $file_pattern; do
         if [ ! -f "$file" ]; then
             continue
         fi
-        
+
         # Get step number for multi mode
+        # Force/stress multi-mode files (ftot.npy, stot.npy) carry no e<step>
+        # suffix, so grep legitimately finds no match and returns 1. Tolerate
+        # the empty match explicitly so the step extraction is also safe when
+        # this module is sourced under `bash -e`.
         local step=""
         if [ "$mode" = "multi" ]; then
-            step=$(basename "$file" | grep -oP 'e\d+')
+            step=$(basename "$file" | grep -oP 'e\d+' || true)
         fi
-        
+
         # Get corresponding base file
         local base_file=""
         if [ "$mode" = "multi" ] && [ "$is_force_or_stress" -ne 1 ]; then
@@ -79,7 +68,7 @@ process_npy() {
         else
             base_file=$base_pattern
         fi
-        
+
         # Calculate value based on operation
         if [ "$op" = "abs" ]; then
             val=$(python3 ../tools/get_sum_abs.py "$file")
@@ -90,7 +79,7 @@ process_npy() {
         else
             val=0
         fi
-        
+
 		if [ "$mode" = "multi" ]; then
 			#echo "total: $total, val: $val"
          	total=$(echo "$total + $val" | bc)
@@ -98,7 +87,7 @@ process_npy() {
 			total=$val
 		fi
     done
-    
+
     echo "$output_name $total" >>$6
 }
 
@@ -107,8 +96,8 @@ process_many_npys() {
     local mode=$1
     local suffix=$2
     local output_file=$3
-    
-    # energy 
+
+    # energy
     process_npy "$mode" "abs" "etot" "" "deepks_e_label$suffix" "$output_file"
     process_npy "$mode" "delta" "etot" "ebase" "deepks_edelta$suffix" "$output_file"
 
@@ -118,12 +107,12 @@ process_many_npys() {
         process_npy "$mode" "delta" "otot" "obase" "deepks_odelta$suffix" "$output_file"
         process_npy "$mode" "numpy" "orbpre" "" "deepks_oprec$suffix" "$output_file"
     fi
-    
+
     # For deepks_v_delta > 0
     if ! test -z "$deepks_v_delta" && [ $deepks_v_delta -gt 0 ]; then
         process_npy "$mode" "abs" "htot" "" "deepks_h_label$suffix" "$output_file"
         process_npy "$mode" "delta" "htot" "hbase" "deepks_vdelta$suffix" "$output_file"
-        
+
         if [ $deepks_v_delta == 1 ]; then
             process_npy "$mode" "abs" "vdpre" "" "deepks_vdp$suffix" "$output_file"
         elif [ $deepks_v_delta == 2 ]; then
@@ -136,7 +125,7 @@ process_many_npys() {
         process_npy "$mode" "abs" "ftot" "" "deepks_f_label$suffix" "$output_file"
         process_npy "$mode" "delta" "ftot" "fbase" "deepks_fdelta$suffix" "$output_file"
     fi
-    
+
     # For cal_stress = 1
     if ! test -z "$has_stress" && [ $has_stress == 1 ]; then
         process_npy "$mode" "abs" "stot" "" "deepks_s_label$suffix" "$output_file"
@@ -144,7 +133,11 @@ process_many_npys() {
     fi
 }
 
+run_deepks_props(){
+
 # Main script
+# cal_force/cal_stress are also parsed by props_init(); they are re-read here
+# because the standalone catch_deepks_properties.sh entry skips props_init().
 has_force=$(get_input_key_value "cal_force" "INPUT")
 has_stress=$(get_input_key_value "cal_stress" "INPUT")
 deepks_out_labels=$(get_input_key_value "deepks_out_labels" "INPUT")
@@ -161,52 +154,56 @@ if ! test -z "$deepks_scf" && [ $deepks_scf == 1 ]; then
     sed '/n_des/d' OUT.autotest/deepks_desc.dat > des_tmp.txt
     total_des=$(sum_file des_tmp.txt 5)
     rm des_tmp.txt
-    echo "deepks_desc $total_des" >>$1
-    
-    process_npy "single" "abs" "dm_eig" "" "deepks_dm_eig" "$1"
+    echo "deepks_desc $total_des" >>$props_result_file
+
+    process_npy "single" "abs" "dm_eig" "" "deepks_dm_eig" "$props_result_file"
 fi
 
 #---------------------------------------------------------------------------
 # Test for deepks_out_labels = 1 and deepks_out_freq_elec > 0
 #---------------------------------------------------------------------------
 if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 1 ]; then
-    process_many_npys "single" "" "$1"
+    process_many_npys "single" "" "$props_result_file"
 
 	# gradvx and gvepsl not considered in deepks_out_freq_elec > 0, so not in process_many_npys
     # For cal_force = 1
     if ! test -z "$has_force" && [ $has_force == 1 ]; then
-        process_npy "single" "abs" "gradvx" "" "deepks_fpre" "$1"
+        process_npy "single" "abs" "gradvx" "" "deepks_fpre" "$props_result_file"
     fi
-    
+
     # For cal_stress = 1
     if ! test -z "$has_stress" && [ $has_stress == 1 ]; then
-        process_npy "single" "abs" "gvepsl" "" "deepks_spre" "$1"
+        process_npy "single" "abs" "gvepsl" "" "deepks_spre" "$props_result_file"
     fi
 
     # For deepks_v_delta < 0
+    # CompareFile.py exits 1 when the files differ; capture the status in a
+    # named variable so it is recorded even when sourced under `bash -e`.
     if ! test -z "$deepks_v_delta" && [ $deepks_v_delta -lt 0 ]; then
-        python3 $COMPARE_SCRIPT "deepks_hrtot.csr.ref" "OUT.autotest/deepks_hrtot.csr" 8
-        echo "deepks_hr_label_pass $?" >>$1
-        python3 $COMPARE_SCRIPT "deepks_hrdelta.csr.ref" "OUT.autotest/deepks_hrdelta.csr" 8
-        echo "deepks_vdelta_r_pass $?" >>$1
+        hr_pass=0
+        python3 $COMPARE_SCRIPT "deepks_hrtot.csr.ref" "OUT.autotest/deepks_hrtot.csr" 8 || hr_pass=$?
+        echo "deepks_hr_label_pass $hr_pass" >>$props_result_file
+        hrdelta_pass=0
+        python3 $COMPARE_SCRIPT "deepks_hrdelta.csr.ref" "OUT.autotest/deepks_hrdelta.csr" 8 || hrdelta_pass=$?
+        echo "deepks_vdelta_r_pass $hrdelta_pass" >>$props_result_file
         # For deepks_v_delta = -1
         if [ $deepks_v_delta -eq -1 ]; then
-            process_npy "single" "abs" "vdrpre" "" "deepks_vdrp" "$1"
+            process_npy "single" "abs" "vdrpre" "" "deepks_vdrp" "$props_result_file"
         fi
         # For deepks_v_delta = -2
         if [ $deepks_v_delta -eq -2 ]; then
-            process_npy "single" "abs" "phialpha_r" "" "deepks_phialpha_r" "$1"
-            process_npy "single" "numpy" "gevdm" "" "deepks_gevdm" "$1"
+            process_npy "single" "abs" "phialpha_r" "" "deepks_phialpha_r" "$props_result_file"
+            process_npy "single" "numpy" "gevdm" "" "deepks_gevdm" "$props_result_file"
         fi
     fi
-    
+
     # Process deepks_out_freq_elec > 0
     if [ ! -z "$deepks_out_freq_elec" ] && [ $deepks_out_freq_elec -gt 0 ]; then
-        process_many_npys "multi" "_elec" "$1"
+        process_many_npys "multi" "_elec" "$props_result_file"
         if ! test -z "$deepks_v_delta" && [[ $deepks_v_delta -gt 0 ]]; then
-            process_npy "single" "abs" "overlap" "" "deepks_overlap" "$1"
-            process_npy "multi" "abs" "overlap" "" "deepks_overlap_elec" "$1"
-            
+            process_npy "single" "abs" "overlap" "" "deepks_overlap" "$props_result_file"
+            process_npy "multi" "abs" "overlap" "" "deepks_overlap_elec" "$props_result_file"
+
         fi
     fi
 fi
@@ -215,24 +212,26 @@ fi
 # Test for deepks_out_labels = 2
 #---------------------------------------------------------------------------
 if ! test -z "$deepks_out_labels" && [ $deepks_out_labels == 2 ]; then
-    process_npy "single" "numpy" "atom" "" "deepks_atom" "$1"
-    process_npy "single" "numpy" "box" "" "deepks_box" "$1"
-    process_npy "single" "numpy" "energy" "" "deepks_energy" "$1"
-    
+    process_npy "single" "numpy" "atom" "" "deepks_atom" "$props_result_file"
+    process_npy "single" "numpy" "box" "" "deepks_box" "$props_result_file"
+    process_npy "single" "numpy" "energy" "" "deepks_energy" "$props_result_file"
+
     if ! test -z "$has_force" && [ $has_force == 1 ]; then
-        process_npy "single" "numpy" "force" "" "deepks_force" "$1"
+        process_npy "single" "numpy" "force" "" "deepks_force" "$props_result_file"
     fi
-    
+
     if ! test -z "$has_stress" && [ $has_stress == 1 ]; then
-        process_npy "single" "numpy" "stress" "" "deepks_stress" "$1"
+        process_npy "single" "numpy" "stress" "" "deepks_stress" "$props_result_file"
     fi
-    
+
     if ! test -z "$deepks_bandgap" && [ $deepks_bandgap == 1 ]; then
-        process_npy "single" "numpy" "orbital" "" "deepks_orbital" "$1"
+        process_npy "single" "numpy" "orbital" "" "deepks_orbital" "$props_result_file"
     fi
-    
+
     if ! test -z "$deepks_v_delta" && [[ $deepks_v_delta -gt 0 ]]; then
-        process_npy "single" "numpy" "hamiltonian" "" "deepks_hamiltonian" "$1"
-        process_npy "single" "numpy" "overlap" "" "deepks_overlap" "$1"
+        process_npy "single" "numpy" "hamiltonian" "" "deepks_hamiltonian" "$props_result_file"
+        process_npy "single" "numpy" "overlap" "" "deepks_overlap" "$props_result_file"
     fi
-fi
\ No newline at end of file
+fi
+
+}
diff --git a/tests/integrate/validation_tools/props_mat.sh b/tests/integrate/validation_tools/props_mat.sh
new file mode 100644
index 00000000000..f114b5bbbc4
--- /dev/null
+++ b/tests/integrate/validation_tools/props_mat.sh
@@ -0,0 +1,345 @@
+#!/bin/bash
+
+# Matrix/operator property collectors (S, H(k), H(R), XC, r/T/dH(R), DM, ...).
+#
+# Sourced by catch_properties.sh after props_common.sh; relies on the global
+# switch variables set by props_init() and appends result lines to
+# $props_result_file.
+#
+# The original monolithic script interleaved these checks with the cube
+# collectors (props_cube.sh). To preserve the exact emission order of result
+# lines this module exposes three hooks, called by the entry point at the
+# matching positions:
+#   run_mat_dm1_props() - out_dm1 block (before the pot/ELF cube blocks)
+#   run_mat_props()     - everything from S(k) through dH(k) term matrices
+#   run_mat_dm_props()  - out_dm block (between wfc_lcao and mulliken)
+
+run_mat_dm1_props(){
+
+#-------------------------------
+# echo $out_dm1
+#-------------------------------
+if ! test -z "$out_dm1"  && [  $out_dm1 == 1 ]; then
+	dm1ref=dmr_nao.csr.ref
+	dm1cal=OUT.autotest/dmr_nao.csr
+	python3 $COMPARE_SCRIPT $dm1ref $dm1cal 8
+	echo "CompareDM1_pass $?" >>$props_result_file
+fi
+
+}
+
+run_mat_props(){
+
+#-------------------------------
+# Overlap matrix
+# calculation == get_s
+#-------------------------------
+if [ "$calculation" == "get_s" ]; then
+	sref=sr_nao.csr.ref
+	scal=OUT.autotest/sr_nao.csr
+	python3 $COMPARE_SCRIPT $sref $scal 8
+	echo "CompareS_pass $?" >>$props_result_file
+fi
+
+#-------------------------------
+# Partial band structure
+# echo $out_pband
+#-------------------------------
+if ! test -z "$out_pband"  && [  $out_pband == 1 ]; then
+	orbref=refOrbital
+	orbcal=OUT.autotest/Orbital
+	python3 $COMPARE_SCRIPT $orbref $orbcal 8
+	echo "CompareOrb_pass $?" >>$props_result_file
+fi
+
+#-------------------------------
+# Wannier90 information
+# echo $toW90
+#-------------------------------
+if ! test -z "$toW90"  && [  $toW90 == 1 ]; then
+	amnref=diamond.amn
+	amncal=OUT.autotest/diamond.amn
+	mmnref=diamond.mmn
+	mmncal=OUT.autotest/diamond.mmn
+	eigref=diamond.eig
+	eigcal=OUT.autotest/diamond.eig
+	sed -i '1d' $amncal
+	sed -i '1d' $mmncal
+	python3 $COMPARE_SCRIPT $amnref $amncal 1 -abs 8
+	echo "CompareAMN_pass $?" >>$props_result_file
+	python3 $COMPARE_SCRIPT $mmnref $mmncal 1 -abs 8
+	echo "CompareMMN_pass $?" >>$props_result_file
+	python3 $COMPARE_SCRIPT $eigref $eigcal 8
+	echo "CompareEIG_pass $?" >>$props_result_file
+fi
+
+#-------------------------------
+# Total DOS
+# echo total_dos
+# echo $has_band
+#-------------------------------
+if ! test -z "$has_band"  && [  $has_band == 1 ]; then
+	bandref=band.txt.ref
+	bandcal=OUT.autotest/band.txt
+	python3 $COMPARE_SCRIPT $bandref $bandcal 8
+	echo "CompareBand_pass $?" >>$props_result_file
+fi
+
+#--------------------------------
+# Hamiltonian and overlap matrix
+# echo $has_hs
+#--------------------------------
+if ! test -z "$has_hs"  && [ $has_hs == 1 ]; then
+    if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
+        # ========== Γ-point (single k-point) calculation ==========
+        if ! test -z "$nspin" && [ $nspin == 2 ]; then
+            # nspin=2 (spin-polarized): compare hks1 + hks2 Hamiltonian + sk overlap matrix
+            h1ref=hks1_nao.txt.ref
+            h1cal=OUT.autotest/hks1_nao.txt
+            h2ref=hks2_nao.txt.ref
+            h2cal=OUT.autotest/hks2_nao.txt
+            sref=sk_nao.txt.ref
+            scal=OUT.autotest/sk_nao.txt
+            # Compare Hamiltonian matrix for spin 1
+            python3 $COMPARE_SCRIPT $h1ref $h1cal 6
+            echo "CompareH1_pass $?" >>$props_result_file
+            # Compare Hamiltonian matrix for spin 2
+            python3 $COMPARE_SCRIPT $h2ref $h2cal 6
+            echo "CompareH2_pass $?" >>$props_result_file
+            # Compare overlap matrix
+            python3 $COMPARE_SCRIPT $sref $scal 8
+            echo "CompareS_pass $?" >>$props_result_file
+        elif ! test -z "$nspin" && [ $nspin == 4 ]; then
+            # nspin=4 : do nothing, only matching condition without any operation
+            true
+        else
+            # nspin=1 (non-spin-polarized, default case): compare single hk + sk matrix set
+            href=hk_nao.txt.ref
+            hcal=OUT.autotest/hk_nao.txt
+            sref=sk_nao.txt.ref
+            scal=OUT.autotest/sk_nao.txt
+            # Compare Hamiltonian matrix
+            python3 $COMPARE_SCRIPT $href $hcal 6
+            echo "CompareH_pass $?" >>$props_result_file
+            # Compare overlap matrix
+            python3 $COMPARE_SCRIPT $sref $scal 8
+            echo "CompareS_pass $?" >>$props_result_file
+        fi
+    else
+        # ========== Multiple k-points calculation ==========
+        if ! test -z "$nspin" && [ $nspin == 2 ]; then
+            # nspin=2 (spin-polarized): compare spin-up/spin-down H(k) and S(k) at the second k-point
+            h1ref=hk2s1_nao.txt.ref
+            h1cal=OUT.autotest/hk2s1_nao.txt
+            h2ref=hk2s2_nao.txt.ref
+            h2cal=OUT.autotest/hk2s2_nao.txt
+            sref=sk2_nao.txt.ref
+            scal=OUT.autotest/sk2_nao.txt
+            # Compare Hamiltonian matrix for spin 1
+            python3 $COMPARE_SCRIPT $h1ref $h1cal 6
+            echo "CompareH1_pass $?" >>$props_result_file
+            # Compare Hamiltonian matrix for spin 2
+            python3 $COMPARE_SCRIPT $h2ref $h2cal 6
+            echo "CompareH2_pass $?" >>$props_result_file
+            # Compare overlap matrix
+            python3 $COMPARE_SCRIPT $sref $scal 8
+            echo "CompareS_pass $?" >>$props_result_file
+        elif ! test -z "$nspin" && [ $nspin == 4 ]; then
+            # nspin=4 : do nothing, only matching condition without any operation
+            true
+        else
+            # nspin=1 (non-spin-polarized, default case): compare single hk2 + sk2 matrix set
+            href=hk2_nao.txt.ref
+            hcal=OUT.autotest/hk2_nao.txt
+            sref=sk2_nao.txt.ref
+            scal=OUT.autotest/sk2_nao.txt
+            # Compare Hamiltonian matrix
+            python3 $COMPARE_SCRIPT $href $hcal 6
+            echo "CompareH_pass $?" >>$props_result_file
+            # Compare overlap matrix
+            python3 $COMPARE_SCRIPT $sref $scal 8
+            echo "CompareS_pass $?" >>$props_result_file
+        fi
+    fi
+elif ! test -z "$has_hs" && [ $has_hs == 2 ]; then
+    HSK_BINARY_COMPARE="$PROPS_TOOLS_DIR/compare_hsk_binary.py"
+    if ! test -z "$gamma_only" && [ $gamma_only == 1 ]; then
+        HSK_TEXT_REFERENCE_DIR="../scf_out_hk"
+        python3 $HSK_BINARY_COMPARE OUT.autotest/hk_nao.dat "$HSK_TEXT_REFERENCE_DIR/hk_nao.txt.ref" real 3
+        echo "CompareH_pass $?" >>$props_result_file
+        python3 $HSK_BINARY_COMPARE OUT.autotest/sk_nao.dat "$HSK_TEXT_REFERENCE_DIR/sk_nao.txt.ref" real 3
+        echo "CompareS_pass $?" >>$props_result_file
+    else
+        HSK_TEXT_REFERENCE_DIR="../scf_out_hsk"
+        python3 $HSK_BINARY_COMPARE OUT.autotest/hk2_nao.dat "$HSK_TEXT_REFERENCE_DIR/hk2_nao.txt.ref" complex 3
+        echo "CompareH_pass $?" >>$props_result_file
+        python3 $HSK_BINARY_COMPARE OUT.autotest/sk2_nao.dat "$HSK_TEXT_REFERENCE_DIR/sk2_nao.txt.ref" complex 3
+        echo "CompareS_pass $?" >>$props_result_file
+    fi
+fi
+
+#--------------------------------
+# exchange-correlation potential
+#--------------------------------
+if ! test -z "$has_xc"  && [  $has_xc == 1 ]; then
+	if ! test -z "$gamma_only"  && [ $gamma_only == 1 ]; then
+			xcref=vxc_nao.txt.ref
+			xccal=OUT.autotest/vxc_nao.txt
+	else
+			xcref=vxck2_nao.txt.ref
+			xccal=OUT.autotest/vxck2_nao.txt
+	fi
+	oeref=vxc_out.ref
+	oecal=OUT.autotest/vxc_out.dat
+	python3 $COMPARE_SCRIPT $xcref $xccal 4
+	echo "CompareVXC_pass $?" >>$props_result_file
+	python3 $COMPARE_SCRIPT $oeref $oecal 5
+    echo "CompareOrbXC_pass $?" >>$props_result_file
+fi
+
+#--------------------------------
+# exchange-correlation potential
+#--------------------------------
+if ! test -z "$has_xc2"  && [  $has_xc2 == 1 ]; then
+	xc2ref=Vxc_R_spin0.ref
+	xc2cal=OUT.autotest/Vxc_R_spin0.csr
+	python3 $COMPARE_SCRIPT $xc2ref $xc2cal 8
+	echo "CompareVXC_R_pass $?" >>$props_result_file
+fi
+
+#--------------------------------
+# separate terms in band enegy
+#--------------------------------
+if ! test -z "$has_eband_separate"  && [  $has_eband_separate == 1 ]; then
+	ekref=kinetic_out.ref
+	ekcal=OUT.autotest/kinetic_out.dat
+	python3 $COMPARE_SCRIPT $ekref $ekcal 4
+	echo "CompareOrbKinetic_pass $?" >>$props_result_file
+	vlref=vpp_local_out.ref
+	vlcal=OUT.autotest/vpp_local_out.dat
+	python3 $COMPARE_SCRIPT $vlref $vlcal 4
+	echo "CompareOrbVL_pass $?" >>$props_result_file
+	vnlref=vpp_nonlocal_out.ref
+	vnlcal=OUT.autotest/vpp_nonlocal_out.dat
+	python3 $COMPARE_SCRIPT $vnlref $vnlcal 4
+	echo "CompareOrbVNL_pass $?" >>$props_result_file
+	vhref=vhartree_out.ref
+	vhcal=OUT.autotest/vhartree_out.dat
+	python3 $COMPARE_SCRIPT $vhref $vhcal 4
+	echo "CompareOrbVHartree_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+# Hamiltonian and overlap matrices
+#-----------------------------------
+#echo $has_hs2
+if ! test -z "$has_hs2"  && [  $has_hs2 == 1 ]; then
+    python3 $COMPARE_SCRIPT hrs1_nao.csr.ref OUT.autotest/hrs1_nao.csr 8
+    echo "CompareHR_pass $?" >>$props_result_file
+    if ! test -z "$nspin" && [ "$nspin" -eq 2 ]; then
+        python3 $COMPARE_SCRIPT hrs2_nao.csr.ref OUT.autotest/hrs2_nao.csr 8
+        echo "CompareHR2_pass $?" >>$props_result_file
+    fi
+    python3 $COMPARE_SCRIPT sr_nao.csr.ref OUT.autotest/sr_nao.csr 8
+    echo "CompareSR_pass $?" >>$props_result_file
+elif ! test -z "$has_hs2" && [ "$has_hs2" == 2 ]; then
+    HSR_BINARY_COMPARE="$PROPS_TOOLS_DIR/compare_hsr_binary.py"
+    python3 $HSR_BINARY_COMPARE OUT.autotest/hrs1_nao.dat hrs1_nao.csr.ref real 4
+    echo "CompareHR_pass $?" >>$props_result_file
+    if ! test -z "$nspin" && [ "$nspin" -eq 2 ]; then
+        python3 $HSR_BINARY_COMPARE OUT.autotest/hrs2_nao.dat hrs2_nao.csr.ref real 4
+        echo "CompareHR2_pass $?" >>$props_result_file
+    fi
+    python3 $HSR_BINARY_COMPARE OUT.autotest/sr_nao.dat sr_nao.csr.ref real 4
+    echo "CompareSR_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+# H(R), S(R), and DM(R) matrices in NPZ format
+#-----------------------------------
+if { ! test -z "$out_hsr" && [ "$out_hsr" == 3 ]; } || { ! test -z "$out_hsr_npz" && [ "$out_hsr_npz" == 1 ]; }; then
+    test -f OUT.autotest/sr_nao.npz
+    echo "OutputSRNPZ_pass $?" >>$props_result_file
+fi
+
+if { ! test -z "$out_hr_npz" && [ "$out_hr_npz" == 1 ]; } \
+    || { ! test -z "$out_hsr" && [ "$out_hsr" == 3 ]; } \
+    || { ! test -z "$out_hsr_npz" && [ "$out_hsr_npz" == 1 ]; }; then
+    test -f OUT.autotest/hrs1_nao.npz
+    echo "OutputHRNPZ_pass $?" >>$props_result_file
+fi
+
+if ! test -z "$out_dm_npz" && [ "$out_dm_npz" == 1 ]; then
+    test -f OUT.autotest/output_DM0.npz
+    echo "OutputDMNPZ_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+#  <psi_i0 | r | psi_jR> matrix
+#-----------------------------------
+#echo $has_mat_r
+if ! test -z "$has_mat_r"  && [  $has_mat_r == 1 ]; then
+    python3 $COMPARE_SCRIPT rr_nao.txt.ref OUT.autotest/rr_nao.txt 8
+    echo "ComparerR_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+#  <psi_i0 | T | psi_jR> matrix
+#-----------------------------------
+#echo $has_mat_t
+if ! test -z "$has_mat_t"  && [  $has_mat_t == 1 ]; then
+    python3 $COMPARE_SCRIPT tr_nao.csr.ref OUT.autotest/tr_nao.csr 8
+    echo "ComparerTR_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+#  Asynchronous overlap matrix for Hefei-NAMD
+#-----------------------------------
+#echo $has_mat_syns
+if ! test -z "$has_mat_syns"  && [  $has_mat_syns == 1 ]; then
+    python3 $COMPARE_SCRIPT syns_nao.csr.ref OUT.autotest/syns_nao.csr 8
+    echo "CompareSYNS_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+#  <psi_i0 | H | dpsi_jR> matrix
+#-----------------------------------
+#echo $has_mat_dh
+if ! test -z "$has_mat_dh"  && [  $has_mat_dh == 1 ] && [ $gamma_only != 1 ]; then
+    python3 $COMPARE_SCRIPT dhrxs1_nao.csr.ref OUT.autotest/dhrxs1_nao.csr 8
+    echo "ComparerdHRx_pass $?" >>$props_result_file
+    python3 $COMPARE_SCRIPT dhrys1_nao.csr.ref OUT.autotest/dhrys1_nao.csr 8
+    echo "ComparerdHRy_pass $?" >>$props_result_file
+    python3 $COMPARE_SCRIPT dhrzs1_nao.csr.ref OUT.autotest/dhrzs1_nao.csr 8
+    echo "ComparerdHRz_pass $?" >>$props_result_file
+fi
+
+#-----------------------------------
+#  d <psi_i0 | H | psi_j>(k) matrix
+#-----------------------------------
+#echo $has_mat_dh_terms
+if ! test -z "$has_mat_dh"  && [  $has_mat_dh == 1 ]; then
+    shopt -s nullglob
+    for reffile in dhk_ref/*.txt; do
+        fname=$(basename "$reffile")
+        key=$(sanitize_result_key "Compare_${fname%.txt}")
+        record_compare_result "$props_result_file" "${key}_pass" "$reffile" "OUT.autotest/$fname" 8
+    done
+    shopt -u nullglob
+fi
+
+}
+
+run_mat_dm_props(){
+
+#--------------------------------------------
+# density matrix information
+#--------------------------------------------
+if ! test -z "$out_dm"  && [ $out_dm == 1 ]; then
+	dmfile=OUT.autotest/dm_nao.txt
+	dmref=dm_nao.txt.ref
+	python3 $COMPARE_SCRIPT $dmref $dmfile 5
+	echo "DM_different $?" >>$props_result_file
+fi
+
+}
diff --git a/tests/integrate/validation_tools/props_ml.sh b/tests/integrate/validation_tools/props_ml.sh
new file mode 100644
index 00000000000..dd949f065bf
--- /dev/null
+++ b/tests/integrate/validation_tools/props_ml.sh
@@ -0,0 +1,112 @@
+#!/bin/bash
+
+# Machine-learning / advanced-method property collectors.
+#
+# Sourced by catch_properties.sh after props_common.sh; relies on the global
+# switch variables set by props_init() and appends result lines to
+# $props_result_file.
+#
+# Hooks (called by the entry point at the matching positions):
+#   run_ml_descriptor_props() - MLKEDF .npy descriptor means
+#   run_ml_rpa_props()        - RPA total energy and librpa output compare
+#   run_ml_lr_props()         - linear-response excitation energies
+#   run_ml_rdmft_props()      - RDMFT energy-term extraction
+
+run_ml_descriptor_props(){
+
+#--------------------------------------------
+# ML gene data descriptors (.npy)
+#--------------------------------------------
+descriptor_dir="OUT.autotest/MLKEDF_Descriptors"
+if [ -d "$descriptor_dir" ]; then
+	python3 $COLLECT_NPY_MEANS "$descriptor_dir" >> "$props_result_file"
+fi
+
+}
+
+run_ml_rpa_props(){
+
+#--------------------------------------------
+# random phase approximation
+#--------------------------------------------
+if ! test -z "$run_rpa" && [ $run_rpa == 1 ]; then
+	Etot_without_rpa=`grep Etot_without_rpa log.txt | awk 'BEGIN{FS=":"} {print $2}' `
+	echo "Etot_without_rpa $Etot_without_rpa" >> $props_result_file
+	rpa_outdir=$(get_input_key_value "rpa_outdir" "INPUT")
+	if [ -z "$rpa_outdir" ]; then
+		rpa_outdir="./OUT.librpa"
+	fi
+	rpa_outdir=${rpa_outdir%/}
+	shopt -s nullglob
+	rpa_ref_files=(refcoulomb_*.txt refCs_*.txt refshrink_sinvS_*.txt)
+	if [ ${#rpa_ref_files[@]} -gt 0 ]; then
+		IFS=$'\n' rpa_ref_files=($(printf '%s\n' "${rpa_ref_files[@]}" | LC_ALL=C sort))
+		unset IFS
+		for onref in "${rpa_ref_files[@]}"; do
+			oncal_name=${onref#ref}
+			oncal="$rpa_outdir/$oncal_name"
+			compare_key="CompareRPA_$(sanitize_result_key "$oncal_name")_pass"
+			record_compare_result "$props_result_file" "$compare_key" "$onref" "$oncal" 8 1
+		done
+	fi
+	shopt -u nullglob
+fi
+
+}
+
+run_ml_lr_props(){
+
+#--------------------------------------------
+# Linear response function
+#--------------------------------------------
+if [ $is_lr == 1 ]; then
+	shopt -s nullglob
+	lr_files=(OUT.autotest/trans_analysis_*_tda.dat)
+	if [ ${#lr_files[@]} -gt 0 ]; then
+		cat "${lr_files[@]}" | awk '/Excitation Energy/{p=1; next} p && /^[[:space:]]*[0-9]+[[:space:]]/{printf "excitationenergyref%d %.6f\n", ++n, $2} /Occupied orbital/{p=0}' >>$props_result_file
+	fi
+	shopt -u nullglob
+fi
+
+}
+
+run_ml_rdmft_props(){
+
+#--------------------------------------------
+# Check RDMFT method
+#--------------------------------------------
+if ! test -z "$rdmft" && [[ $rdmft == 1 ]]; then
+	echo "" >>$props_result_file
+	echo "The following energy units are in Rydberg:" >>$props_result_file
+
+	E_TV_RDMFT=$(grep "E_TV_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_TV_RDMFT_ref $E_TV_RDMFT" >>$props_result_file
+
+	E_hartree_RDMFT=$(grep "E_hartree_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_hartree_RDMFT_ref $E_hartree_RDMFT" >>$props_result_file
+
+	Exc_cwp22_RDMFT=$(grep "Exc_cwp22_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
+	echo "Exc_cwp22_RDMFT_ref $Exc_cwp22_RDMFT" >>$props_result_file
+
+	E_Ewald=$(grep "E_Ewald" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_Ewald_ref $E_Ewald" >>$props_result_file
+
+	E_entropy=$(grep "E_entropy(-TS)" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_entropy_ref $E_entropy" >>$props_result_file
+
+	E_descf=$(grep "E_descf" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_descf_ref $E_descf" >>$props_result_file
+
+	Etotal_RDMFT=$(grep "Etotal_RDMFT" "$running_path" | tail -1 | awk '{print $2}')
+	echo "Etotal_RDMFT_ref $Etotal_RDMFT" >>$props_result_file
+
+	Exc_ksdft=$(grep "Exc_ksdft" "$running_path" | tail -1 | awk '{print $2}')
+	echo "Exc_ksdft_ref $Exc_ksdft" >>$props_result_file
+
+	E_exx_ksdft=$(grep "E_exx_ksdft" "$running_path" | tail -1 | awk '{print $2}')
+	echo "E_exx_ksdft_ref $E_exx_ksdft" >>$props_result_file
+
+	echo "" >>$props_result_file
+fi
+
+}
diff --git a/tests/integrate/validation_tools/props_tddft.sh b/tests/integrate/validation_tools/props_tddft.sh
new file mode 100644
index 00000000000..5d3f7d1eace
--- /dev/null
+++ b/tests/integrate/validation_tools/props_tddft.sh
@@ -0,0 +1,44 @@
+#!/bin/bash
+
+# Real-time TDDFT property collectors.
+#
+# Sourced by catch_properties.sh after props_common.sh; relies on the global
+# switch variables set by props_init() and appends result lines to
+# $props_result_file.
+
+run_tddft_props(){
+
+#--------------------------------------------
+# check currents in rt-TDDFT
+#--------------------------------------------
+if ! test -z "$out_current" && [ $out_current ]; then
+	current1ref=current_tot.txt.ref
+	current1cal=OUT.autotest/current_tot.txt
+	python3 $COMPARE_SCRIPT $current1ref $current1cal 10
+	echo "CompareCurrent_pass $?" >>$props_result_file
+fi
+
+#--------------------------------------------
+# Check electric fields in rt-TDDFT
+#--------------------------------------------
+if ! test -z "$out_efield" && [ "$out_efield" == 1 ]; then
+	efield_refs=(efield_*.txt.ref)
+	if [ ! -e "${efield_refs[0]}" ]; then
+		echo "CompareEfieldReference_pass 1" >>$props_result_file
+	else
+		for efield_ref in "${efield_refs[@]}"; do
+			efield_name=${efield_ref%.ref}
+			efield_key=$(sanitize_result_key "$efield_name")
+			record_compare_result "$props_result_file" "Compare${efield_key}_pass" "$efield_ref" "OUT.autotest/$efield_name" 8
+		done
+	fi
+fi
+
+#--------------------------------------------
+# Check vector potential in rt-TDDFT
+#--------------------------------------------
+if ! test -z "$out_vecpot" && [ "$out_vecpot" == 1 ]; then
+	record_compare_result "$props_result_file" "CompareVectorPot_pass" "vector_pot.txt.ref" "OUT.autotest/vector_pot.txt" 8
+fi
+
+}
diff --git a/tests/integrate/tools/run_check.sh b/tests/integrate/validation_tools/run_check.sh
similarity index 65%
rename from tests/integrate/tools/run_check.sh
rename to tests/integrate/validation_tools/run_check.sh
index db83b93701d..a1d390ab2c7 100755
--- a/tests/integrate/tools/run_check.sh
+++ b/tests/integrate/validation_tools/run_check.sh
@@ -1,6 +1,6 @@
 #!/bin/bash
 
-CATCH_SCRIPT="../../integrate/tools/catch_properties.sh"
+CATCH_SCRIPT="../../integrate/validation_tools/catch_properties.sh"
 GENERAL_INFO_FILE="../../integrate/general_info"
 
 # check_out: checking the output information
@@ -37,11 +37,20 @@ test -e $GENERAL_INFO_FILE|| echo "current dir:`pwd`, plese prepare the general_
 
 test -e $GENERAL_INFO_FILE|| exit 0
 
+# EXEC may be a literal path, or one of the ABACUS_EXE placeholders
+# ($ABACUS_EXE, ${ABACUS_EXE}, ${ABACUS_EXE:-abacus}), so a single env var can
+# override the executable without editing general_info. Only these
+# placeholders are substituted; EXEC is never evaluated as shell code.
 exec_path=`grep EXEC $GENERAL_INFO_FILE | awk '{printf $2}'`
+abacus_exe_default=${ABACUS_EXE:-abacus}
+exec_path=${exec_path//'${ABACUS_EXE:-abacus}'/$abacus_exe_default}
+exec_path=${exec_path//'${ABACUS_EXE}'/$ABACUS_EXE}
+exec_path=${exec_path//'$ABACUS_EXE'/$ABACUS_EXE}
 
-test -e $exec_path || echo "Error! ABACUS path was wrong!!"
+# command -v accepts both a path and a bare name looked up in PATH.
+command -v "$exec_path" >/dev/null || echo "Error! ABACUS path was wrong!!"
 
-test -e $exec_path || exit 0
+command -v "$exec_path" >/dev/null || exit 0
 
 CA=`grep CHECKACCURACY $GENERAL_INFO_FILE | awk '{printf $2}'`
 
@@ -53,7 +62,7 @@ echo "Test in $path_here"
 echo "Begin testing the example with $NP cores"
 
 #parallel test
-mpirun -np $NP $exec_path > log.txt
+mpirun -np $NP "$exec_path" > log.txt
 
 test -d OUT.autotest || echo "Some errors occured in ABACUS!"
 
@@ -66,9 +75,11 @@ if test -z $1
 then
 $CATCH_SCRIPT result.out
 check_out result.out
-elif [ $1 == "debug" ] 
+elif [ $1 == "debug" ]
 then
-$CATCH_SCRIPT result.out
+# Single_job.sh debug copies validation_tools/ into the case directory;
+# use that copy so local edits to the collectors take effect.
+./validation_tools/catch_properties.sh result.out
 check_out result.out
 else
 $CATCH_SCRIPT result.ref
diff --git a/toolchain/toolchain_windows.sh b/toolchain/toolchain_windows.sh
index 84b575da232..7fcc1a88cdb 100644
--- a/toolchain/toolchain_windows.sh
+++ b/toolchain/toolchain_windows.sh
@@ -42,7 +42,7 @@ pacman -S --needed --noconfirm \
 #  * scalapack : distributed eigensolver used by the LCAO MPI build (no ELPA).
 
 # 'bc' (a base MSYS tool, not a MinGW package) is used by the integration-test
-# harness tests/integrate/tools/catch_properties.sh; install it so the existing
+# harness tests/integrate/validation_tools/catch_properties.sh; install it so the existing
 # serial test flow (Autotest.sh -n 0) works out of the box.
 pacman -S --needed --noconfirm bc