Merge pull request #861 from pxlxingliang/develop

test(LCAO): add the UT of ELPA/SCALAPACK diagonalization

Author: dyzheng

source/src_pdiag/test/CMakeLists.txt

@@ -4,6 +4,14 @@ AddTest(
   SOURCES diago_elpa_test.cpp
 )
 
+AddTest(
+  TARGET hsolver_diago
+  LIBS ${math_libs} ELPA::ELPA base orb
+  SOURCES diago_test.cpp ../pdiag_double.cpp ../diag_scalapack_gvx.cpp 
+          ../pdiag_common.cpp ../../src_parallel/parallel_global.cpp 
+          ../../src_parallel/parallel_common.cpp ../../src_parallel/parallel_reduce.cpp 
+)
+
 install(FILES H-KPoints.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES H-GammaOnly.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES S-KPoints.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
@@ -12,10 +20,15 @@ install(FILES H-KPoints-large.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES H-GammaOnly-large.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES S-KPoints-large.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES S-GammaOnly-large.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+install(FILES diago_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 install(FILES diago_elpa_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 find_program(BASH bash)
 add_test(NAME hsolver_diago_elpa_parallel
       COMMAND ${BASH} diago_elpa_parallel_test.sh
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-    )  
+    )
+add_test(NAME hsolver_diago_parallel
+      COMMAND ${BASH} diago_parallel_test.sh
+      WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+    )    

source/src_pdiag/test/diago_parallel_test.sh

@@ -0,0 +1,15 @@
+#!/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 $np ]];then
+        continue
+    fi
+    echo "TEST LCAO DIAGO in parallel, nprocs=$i"
+    mpirun -np $i ./hsolver_diago
+    break    
+done
+
+