Merge branch 'develop' into LC_Exx-new

Author: 1041176461

.github/workflows/test.yml

@@ -31,7 +31,7 @@ jobs:
 
       - name: Configure
         run: |
-          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1
+          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
 
 # Temporarily removed because no one maintains this now.
 # And it will break the CI test workflow.
@@ -132,10 +132,31 @@ jobs:
           OMP_NUM_THREADS: '2'
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
+      
+      - name: Module IO Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
+      
+      - name: Module HSolver Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
+      
+      - name: Module Cell Unit Test
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
 
-      - name: Unit Test
+      - name: Other Unit Tests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'"
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL'"

.gitignore

@@ -23,4 +23,4 @@ __pycache__
 abacus.json
 *.npy
 toolchain/install/
-toolchain/abacus_env.sh
+toolchain/abacus_env.sh

docs/advanced/elec_properties/wfc.md

@@ -9,8 +9,6 @@ In the LCAO basis case, several `WFC_NAO_K${k}.dat` files will be output in mult
 
 ## wave function in real space
 
-One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_r](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out_wfc_r)***.
-
-After calculation, an additional directory named `wfc_realspace` will appear in the `OUT.${system}` directory.
+One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_norm](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-norm)***.
 
 Notice: when the ***[basis_type](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#basis_type)*** is `lcao`, only `get_wf` ***[calculation](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#calculation)*** is effective. An example is [examples/wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/wfc/lcao_ienvelope_Si2). 

docs/advanced/input_files/input-main.md

@@ -136,7 +136,6 @@
     - [out\_dm](#out_dm)
     - [out\_dm1](#out_dm1)
     - [out\_wfc\_pw](#out_wfc_pw)
-    - [out\_wfc\_r](#out_wfc_r)
     - [out\_wfc\_lcao](#out_wfc_lcao)
     - [out\_dos](#out_dos)
     - [out\_ldos](#out_ldos)
@@ -1599,7 +1598,7 @@ These variables are used to control the output of properties.
 ### out_freq_elec
 
 - **Type**: Integer
-- **Description**: Output the charge density (only binary format, controlled by [out_chg](#out_chg)), wavefunction (controlled by [out_wfc_pw](#out_wfc_pw) or [out_wfc_r](#out_wfc_r)) per `out_freq_elec` electronic iterations. Note that they are always output when converged or reach the maximum iterations [scf_nmax](#scf_nmax).
+- **Description**: Output the charge density (only binary format, controlled by [out_chg](#out_chg)), wavefunction (controlled by [out_wfc_pw](#out_wfc_pw)) per `out_freq_elec` electronic iterations. Note that they are always output when converged or reach the maximum iterations [scf_nmax](#scf_nmax).
 - **Default**: [scf_nmax](#scf_nmax)
 
 ### out_chg
@@ -1676,13 +1675,6 @@ These variables are used to control the output of properties.
   - 2: results are stored in binary files named `OUT.${suffix}/WAVEFUNC${K}.dat`.
 - **Default**: 0
 
-### out_wfc_r
-
-- **Type**: Boolean
-- **Availability**: Plane wave basis or get_wf calculation in numerical atomic orbital basis
-- **Description**: Whether to output real-space wave functions into `OUT.suffix/wfc_realspace/wfc_realspace_${K}_${B}`, where `${K}` is the index of k points, `${B}` is the index of bands.
-- **Default**: False
-
 ### out_wfc_lcao
 
 - **Type**: Integer
@@ -1917,14 +1909,14 @@ The band (KS orbital) energy for each (k-point, spin, band) will be printed in t
 ### out_wfc_norm
 
 - **Type**: String
-- **Availability**: For LCAO, used when `calculation = get_wf`.
+- **Availability**: For both PW and LCAO. When `basis_type = lcao`, used when `calculation = get_wf`.
 - **Description**: Specifies the bands to calculate the real-space wave function modulus (norm, or known as the envelope function) $|\psi(r)|$. The syntax and band selection rules are identical to [`out_pchg`](#out_pchg), but the output is the norm of the wave function.
 - **Default**: none
 
 ### out_wfc_re_im
 
 - **Type**: String
-- **Availability**: For LCAO, used when `calculation = get_wf`.
+- **Availability**: For both PW and LCAO. When `basis_type = lcao`, used when `calculation = get_wf`.
 - **Description**: Specifies the bands to calculate the real and imaginary parts of the wave function $\text{Re}(\psi(r))$ and $\text{Im}(\psi(r))$. The syntax and band selection rules are identical to [`out_pchg`](#out_pchg), but the output contains both the real and imaginary components of the wave function.
 - **Default**: none
 

source/module_base/test/math_chebyshev_test.cpp

@@ -14,9 +14,6 @@
  *   - calfinalvec_real
  *   - calfinalvec_complex
  *   - tracepolyA
- *   - checkconverge
- *
- *
  */
 class toolfunc
 {
@@ -625,6 +622,8 @@ TEST_F(MathChebyshevTest, tracepolyA_float)
 
 TEST_F(MathChebyshevTest, checkconverge_float)
 {
+    #ifdef __MPI
+    #undef __MPI
     const int norder = 100;
     p_fchetest = new ModuleBase::Chebyshev<float>(norder);
 
@@ -648,5 +647,6 @@ TEST_F(MathChebyshevTest, checkconverge_float)
 
     delete[] v;
     delete p_fchetest;
+    #endif
 }
 #endif

source/module_base/test_parallel/CMakeLists.txt

@@ -1,17 +1,17 @@
 AddTest(
-  TARGET base_ParaCommon
+  TARGET MODULE_BASE_ParaCommon
   LIBS parameter MPI::MPI_CXX
   SOURCES parallel_common_test.cpp ../global_variable.cpp ../parallel_common.cpp
 )
 
 AddTest(
-  TARGET base_ParaGlobal
+  TARGET MODULE_BASE_ParaGlobal
   LIBS parameter MPI::MPI_CXX
   SOURCES parallel_global_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp
 )
 
 AddTest(
-  TARGET base_ParaReduce
+  TARGET MODULE_BASE_ParaReduce
   LIBS parameter MPI::MPI_CXX
   SOURCES parallel_reduce_test.cpp ../global_variable.cpp ../parallel_global.cpp ../parallel_comm.cpp ../parallel_common.cpp ../parallel_reduce.cpp
 )
@@ -21,39 +21,45 @@ install(FILES parallel_global_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES parallel_reduce_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 find_program(BASH bash)
-add_test(NAME base_parallel_common_test
+add_test(NAME MODULE_BASE_parallel_common_test
       COMMAND ${BASH} parallel_common_test.sh
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
-add_test(NAME base_parallel_global_test
+add_test(NAME MODULE_BASE_parallel_global_test
       COMMAND ${BASH} parallel_global_test.sh
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
-add_test(NAME base_parallel_reduce_test
+add_test(NAME MODULE_BASE_parallel_reduce_test
       COMMAND ${BASH} parallel_reduce_test.sh
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
 
 AddTest(
-  TARGET base_para_gemm
+  TARGET MODULE_BASE_para_gemm
   LIBS MPI::MPI_CXX ${math_libs} base device parameter
   SOURCES test_para_gemm.cpp
 )
 
-add_test(NAME base_para_gemm_parallel
-      COMMAND mpirun -np 4 ./base_para_gemm
+AddTest(
+  TARGET MODULE_BASE_math_chebyshev_mpi
+  LIBS MPI::MPI_CXX parameter ${math_libs} base device container
+  SOURCES math_chebyshev_mpi_test.cpp
+)
+
+add_test(NAME MODULE_BASE_para_gemm_parallel
+      COMMAND mpirun -np 4 ./MODULE_BASE_para_gemm
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
 
 AddTest(
-    TARGET parallel_2d_test
+    TARGET MODULE_BASE_parallel_2d_test
     SOURCES parallel_2d_test.cpp ../parallel_2d.cpp
     LIBS parameter ${math_libs} 
 )
 
 install(FILES parallel_2d_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 find_program(BASH bash)
-add_test(NAME parallel_2d_test_para
+add_test(NAME MODULE_BASE_parallel_2d_test_para
       COMMAND ${BASH} parallel_2d_test.sh
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
@@ -67,12 +73,12 @@ add_test(NAME parallel_2d_test_para
   endif()
 
   AddTest(
-    TARGET blacs_connector
+    TARGET MODULE_BASE_blacs_connector
     LIBS parameter MPI::MPI_CXX ${BLACS_LIB}
     SOURCES blacs_connector_test.cpp
   )
   install(FILES blacs_connector_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
-  add_test(NAME blacs_connector_test
+  add_test(NAME MODULE_BASE_blacs_connector_test
         COMMAND ${BASH} blacs_connector_test.sh
         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
   )

source/module_base/test_parallel/blacs_connector_test.sh

@@ -9,7 +9,7 @@ do
         continue
     fi
     echo "TEST in parallel, nprocs=$i"
-    mpirun -np $i ./blacs_connector
+    mpirun -np $i ./MODULE_BASE_blacs_connector
     if [[ $? -ne 0 ]]; then
         echo -e "\e[1;33m [  FAILED  ] \e[0m"\
 			"execute UT with $i cores error."