Test: Refactor DeePKS Unit Tests

.gitignore

@@ -6,6 +6,7 @@ obj
 OUT.*
 log.txt
 result.out
+test.sum
 *.dat
 .DS_Store
 .cache

source/source_lcao/module_deepks/test/CMakeLists.txt

@@ -1,6 +1,19 @@
-add_executable(
-    test_deepks
-    main_deepks.cpp klist_1.cpp LCAO_deepks_test_prep.cpp LCAO_deepks_test.cpp
+file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+set(DEEPKS_UT_PP_ORB_DIR "${PROJECT_SOURCE_DIR}/tests/PP_ORB")
+configure_file(
+    ${CMAKE_CURRENT_SOURCE_DIR}/support/NO_GO_deepks_UT/STRU
+    ${CMAKE_CURRENT_BINARY_DIR}/support/NO_GO_deepks_UT/STRU
+    @ONLY
+)
+configure_file(
+    ${CMAKE_CURRENT_SOURCE_DIR}/support/NO_KP_deepks_UT/STRU
+    ${CMAKE_CURRENT_BINARY_DIR}/support/NO_KP_deepks_UT/STRU
+    @ONLY
+)
+
+set(DEEPKS_UNIT_COMMON_SOURCES
+    deepks_test_prep.cpp
+    deepks_test.cpp
     ../../../source_cell/unitcell.cpp
     ../../../source_cell/update_cell.cpp
     ../../../source_cell/bcast_cell.cpp
@@ -11,6 +24,9 @@ add_executable(
     ../../../source_cell/read_stru.cpp
     ../../../source_cell/print_cell.cpp
     ../../../source_cell/read_atom_species.cpp
+    ../../../source_cell/klist.cpp
+    ../../../source_cell/parallel_kpoints.cpp
+    ../../../source_cell/k_vector_utils.cpp
     ../../../source_cell/setup_nonlocal.cpp
     ../../../source_cell/pseudo.cpp
     ../../../source_cell/read_pp.cpp
@@ -22,14 +38,16 @@ add_executable(
     ../../../source_cell/sep.cpp
     ../../../source_cell/sep_cell.cpp
     ../../../source_pw/module_pwdft/soc.cpp
-
     ../../../source_io/module_output/sparse_matrix.cpp
     ../../../source_estate/read_pseudo.cpp
     ../../../source_estate/cal_wfc.cpp
     ../../../source_estate/read_orb.cpp
     ../../../source_estate/cal_nelec_nband.cpp
     ../../../source_estate/module_dm/density_matrix.cpp
     ../../../source_estate/module_dm/density_matrix_io.cpp
+    ../../center2_orb.cpp
+    ../../center2_orb-orb11.cpp
+    ../../center2_orb-orb21.cpp
     ../../module_hcontainer/base_matrix.cpp
     ../../module_hcontainer/hcontainer.cpp
     ../../module_hcontainer/atom_pair.cpp
@@ -40,24 +58,297 @@ add_executable(
     ../../module_operator_lcao/deepks_lcao.cpp
     ../../module_operator_lcao/operator_lcao.cpp
     ../../../source_hamilt/operator.cpp
+    ../../../source_io/module_hs/cal_r_overlap_R.cpp
+    ../../../source_io/module_hs/single_R_io.cpp
+    ../../../source_io/module_hs/rr_sparse_writer.cpp
     ../../module_rt/td_folding.cpp
+    mock_berryphase.cpp
     mock_tdinfo.cpp
 )
 
-target_link_libraries(
-    test_deepks
-    PRIVATE
-    base device parameter deepks psi planewave neighbor container
-    orb gint numerical_atomic_orbitals
-    ${math_libs}
-)
+add_library(deepks_unit_support OBJECT ${DEEPKS_UNIT_COMMON_SOURCES})
 
 if(ENABLE_COVERAGE)
-  add_coverage(test_deepks)
+  add_coverage(deepks_unit_support)
 endif()
 
+set(DEEPKS_UNIT_LIBS
+    deepks_unit_support
+    base
+    device
+    parameter
+    deepks
+    psi
+    planewave
+    neighbor
+    container
+    orb
+    gint
+    numerical_atomic_orbitals
+    symmetry
+    ${math_libs}
+)
+
+set(DEEPKS_UNIT_PHIALPHA_SOURCES
+    deepks_test_phialpha.cpp
+)
+set(DEEPKS_UNIT_PDM_SOURCES
+    ${DEEPKS_UNIT_PHIALPHA_SOURCES}
+    deepks_test_pdm.cpp
+)
+set(DEEPKS_UNIT_DESCRIPTOR_SOURCES
+    ${DEEPKS_UNIT_PDM_SOURCES}
+    deepks_test_descriptor.cpp
+)
+set(DEEPKS_UNIT_GDMX_SOURCES
+    ${DEEPKS_UNIT_PDM_SOURCES}
+    deepks_test_gdmx.cpp
+)
+set(DEEPKS_UNIT_GVX_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_gdmx.cpp
+    deepks_test_gvx.cpp
+)
+set(DEEPKS_UNIT_GDMEPSL_SOURCES
+    ${DEEPKS_UNIT_PDM_SOURCES}
+    deepks_test_gdmepsl.cpp
+)
+set(DEEPKS_UNIT_GVEPSL_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_gdmepsl.cpp
+    deepks_test_gvepsl.cpp
+)
+set(DEEPKS_UNIT_ORBPRE_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_orbpre.cpp
+)
+set(DEEPKS_UNIT_VDPRE_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_vdpre.cpp
+)
+set(DEEPKS_UNIT_VDRPRE_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_vdrpre.cpp
+)
+set(DEEPKS_UNIT_EDELTA_SOURCES
+    ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+    deepks_test_edelta.cpp
+)
+set(DEEPKS_UNIT_E_DELTABANDS_SOURCES
+    ${DEEPKS_UNIT_EDELTA_SOURCES}
+    deepks_test_e_deltabands.cpp
+)
+set(DEEPKS_UNIT_FORCE_STRESS_DELTA_SOURCES
+    ${DEEPKS_UNIT_EDELTA_SOURCES}
+    deepks_test_force_stress_delta.cpp
+)
+set(DEEPKS_UNIT_O_DELTA_SOURCES
+    ${DEEPKS_UNIT_E_DELTABANDS_SOURCES}
+    deepks_test_o_delta.cpp
+)
+
+function(configure_deepks_unit_target TARGET_NAME CHECK_NAME CASE_DIR)
+  target_compile_definitions(
+      ${TARGET_NAME}
+      PRIVATE
+      DEEPKS_UT_CHECK_NAME="${CHECK_NAME}"
+      DEEPKS_UT_CASE_DIR="${CASE_DIR}"
+      DEEPKS_UT_RUNNER=run_deepks_unit_${CHECK_NAME}
+  )
+endfunction()
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_phialpha_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_PHIALPHA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_phialpha_gamma phialpha NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_pdm_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_PDM_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_pdm_gamma pdm NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_descriptor_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_descriptor_gamma descriptor NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gdmx_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GDMX_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gdmx_gamma gdmx NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gvx_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GVX_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gvx_gamma gvx NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gdmepsl_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GDMEPSL_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gdmepsl_gamma gdmepsl NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gvepsl_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GVEPSL_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gvepsl_gamma gvepsl NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_orbpre_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_ORBPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_orbpre_gamma orbpre NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_vdpre_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_VDPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_vdpre_gamma vdpre NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_vdrpre_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_VDRPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_vdrpre_gamma vdrpre NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_edelta_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_EDELTA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_edelta_gamma edelta NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_e_deltabands_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_E_DELTABANDS_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_e_deltabands_gamma e_deltabands NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_force_stress_delta_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_FORCE_STRESS_DELTA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_force_stress_delta_gamma force_stress_delta NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_o_delta_gamma
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_O_DELTA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_o_delta_gamma o_delta NO_GO_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_phialpha_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_PHIALPHA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_phialpha_multik phialpha NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_pdm_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_PDM_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_pdm_multik pdm NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_descriptor_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_DESCRIPTOR_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_descriptor_multik descriptor NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gdmx_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GDMX_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gdmx_multik gdmx NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gvx_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GVX_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gvx_multik gvx NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gdmepsl_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GDMEPSL_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gdmepsl_multik gdmepsl NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_gvepsl_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_GVEPSL_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_gvepsl_multik gvepsl NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_orbpre_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_ORBPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_orbpre_multik orbpre NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_vdpre_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_VDPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_vdpre_multik vdpre NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_vdrpre_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_VDRPRE_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_vdrpre_multik vdrpre NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_edelta_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_EDELTA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_edelta_multik edelta NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_e_deltabands_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_E_DELTABANDS_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_e_deltabands_multik e_deltabands NO_KP_deepks_UT)
+
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_force_stress_delta_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_FORCE_STRESS_DELTA_SOURCES}
+)
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_force_stress_delta_multik force_stress_delta NO_KP_deepks_UT)
 
-install(
-    TARGETS test_deepks
-    DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/../../../../tests
+AddTest(
+    TARGET MODULE_LCAO_DEEPKS_o_delta_multik
+    LIBS ${DEEPKS_UNIT_LIBS}
+    SOURCES main_deepks.cpp ${DEEPKS_UNIT_O_DELTA_SOURCES}
 )
+configure_deepks_unit_target(MODULE_LCAO_DEEPKS_o_delta_multik o_delta NO_KP_deepks_UT)