Merge pull request #881 from hongriTianqi/develop

test(LCAO): UT of functions in gint_gamma_rho.cpp

Author: hongriTianqi

source/module_base/global_variable.cpp

@@ -122,8 +122,7 @@ std::string global_wannier_card;
 std::string global_pseudo_dir = "";
 std::string global_orbital_dir = ""; // liuyu add 2021-08-14
 
-std::string global_pseudo_type
-    = "upf"; // mohan add 2013-05-20, default is UPF, we can also use VWR (xiaohui add 2013-06-23)
+std::string global_pseudo_type = "auto"; 
 std::string global_epm_pseudo_card;
 std::string global_out_dir;
 std::string global_readin_dir; // zhengdy modified

source/src_io/wf_local.cpp

@@ -481,7 +481,13 @@ void WF_Local::distri_lowf_new(double** ctot, const int& is,
 
 	delete[] work;
 #else
-	ModuleBase::WARNING_QUIT("WF_Local::distri_lowf_new","check the code without MPI.");
+        for (int i=0; i<GlobalV::NBANDS; i++)
+        {
+            for (int j=0; j<GlobalV::NLOCAL; j++)
+            {
+               lowf.wfc_gamma[is](i,j) = ctot[i][j];
+            }
+        }
 #endif
     return;
 }

source/src_lcao/CMakeLists.txt

@@ -66,3 +66,7 @@ add_library(
     OBJECT
     ${objects}
 )
+
+IF (BUILD_TESTING)
+  add_subdirectory(test)
+endif()

source/src_lcao/test/CMakeLists.txt

@@ -0,0 +1,11 @@
+remove_definitions(-D__MPI)
+remove_definitions(-D__CUDA)
+remove_definitions(-D__ROCM)
+remove_definitions(-D__EXX)
+AddTest(
+  TARGET hsolver_gamma_rho
+  LIBS ${math_libs} base neighbor 
+  SOURCES gamma_rho_test.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/ft.cpp ../../src_pw/pw_basis.cpp ../../src_pw/pw_complement.cpp ../../src_pw/klist.cpp ../../src_parallel/parallel_kpoints.cpp ../gint_gamma.cpp ../gint_gamma_rho.cpp ../gint_tools.cpp ../grid_technique.cpp ../grid_base_beta.cpp ../grid_meshk.cpp ../grid_meshcell.cpp ../grid_bigcell.cpp ../grid_meshball.cpp ../../module_orbital/ORB_atomic.cpp ../../module_orbital/ORB_atomic_lm.cpp ../../module_orbital/ORB_gaunt_table.cpp ../../module_orbital/ORB_table_phi.cpp ../../module_orbital/ORB_table_beta.cpp ../../module_orbital/ORB_table_alpha.cpp ../../module_orbital/ORB_nonlocal_lm.cpp ../../module_orbital/ORB_nonlocal.cpp ../../module_cell/atom_spec.cpp ../../module_cell/atom_pseudo.cpp ../../module_cell/pseudo_nc.cpp ../../src_io/output.cpp
+)
+
+install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})