Merge pull request #948 from pxlxingliang/develop

test(elecstate): add the unit test of psiToRho

source/module_elecstate/test/CMakeLists.txt

@@ -2,6 +2,7 @@ remove_definitions(-D__MPI)
 remove_definitions(-D__EXX)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
+remove_definitions(-D__DEEPKS)
 
 AddTest(
   TARGET EState_updaterhok_pw
@@ -10,3 +11,28 @@ AddTest(
 )
 
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+AddTest(
+  TARGET EState_psiToRho_lcao
+  LIBS ${math_libs} ELPA::ELPA base orb cell neighbor
+  SOURCES elecstate_lcao_test.cpp ../elecstate_lcao.cpp ../dm2d_to_grid.cpp
+            ../../src_parallel/parallel_global.cpp ../../src_parallel/parallel_common.cpp ../../src_parallel/parallel_reduce.cpp 
+            ../../src_lcao/local_orbital_charge.cpp ../../src_lcao/DM_gamma.cpp ../../src_lcao/DM_k.cpp 
+            ../../src_lcao/local_orbital_wfc.cpp 
+            ../../src_lcao/grid_technique.cpp ../../src_lcao/grid_meshball.cpp ../../src_lcao/grid_bigcell.cpp 
+            ../../src_lcao/grid_meshcell.cpp ../../src_lcao/grid_meshk.cpp
+            ../../src_lcao/gint_tools.cpp
+            ../../src_lcao/gint_k_rho.cpp ../../src_lcao/gint_gamma_rho.cpp ../../src_lcao/dm_2d.cpp
+            ../../src_lcao/record_adj.cpp  ../../src_lcao/LCAO_nnr.cpp ../../src_lcao/gint_gamma.cpp
+            ../../src_pw/charge.cpp 
+            ../../src_pdiag/pdiag_common.cpp
+            ../../src_io/output.cpp ../../src_pw/soc.cpp
+)
+target_compile_definitions(EState_psiToRho_lcao PRIVATE __MPI)
+install(FILES elecstate_lcao_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+
+find_program(BASH bash)
+add_test(NAME EState_psiToRho_lcao_parallel
+      COMMAND ${BASH} elecstate_lcao_parallel_test.sh
+      WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+    )

source/module_elecstate/test/elecstate_lcao_parallel_test.sh

@@ -0,0 +1,13 @@
+#!/bin/bash
+
+np=`cat /proc/cpuinfo | grep "cpu cores" | uniq| awk '{print $NF}'`
+echo "nprocs in this machine is $np"
+
+for i in 6 3 2;do
+    if [[ $i -gt $np ]];then
+        continue
+    fi
+    echo "TEST DIAGO davidson in parallel, nprocs=$i"
+    mpirun -np $i ./EState_psiToRho_lcao
+    break    
+done