Fix: fix the compilation failure with DFTD3 autoset implementation (#…

…5517) * add MPI_Finalize in QUIT function * Fix: fix the compilation failure with new DFTD3 parameter autoset * recover the tool_quit * change to static functions * is it because I voilate ODR?
deepmodeling · Nov 19, 2024 · 78497ca · 78497ca
1 parent 362fee1
commit 78497ca
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Showing 11 changed files with 1,218 additions and 1,331 deletions.
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -683,7 +683,9 @@ OBJS_VDW=vdw.o\
     vdwd3_parameters.o\
     vdwd2.o\
     vdwd3.o\
-    vdwd3_parameters_tab.o
+    vdwd3_parameters_tab.o\
+    vdwd3_autoset_xcname.o\
+    vdwd3_autoset_xcparam.o
 
 OBJS_DFTU=dftu.o\
       dftu_force.o\

diff --git a/source/module_hamilt_general/module_vdw/CMakeLists.txt b/source/module_hamilt_general/module_vdw/CMakeLists.txt
@@ -6,6 +6,8 @@ add_library(
         vdwd3_parameters.cpp
         vdwd2.cpp
         vdwd3.cpp
+        vdwd3_autoset_xcname.cpp
+        vdwd3_autoset_xcparam.cpp
         vdw.cpp
 )
 

diff --git a/source/module_hamilt_general/module_vdw/dftd3_xc_name.h b/source/module_hamilt_general/module_vdw/dftd3_xc_name.h
diff --git a/source/module_hamilt_general/module_vdw/dftd3_xc_param.h b/source/module_hamilt_general/module_vdw/dftd3_xc_param.h
diff --git a/source/module_hamilt_general/module_vdw/test/CMakeLists.txt b/source/module_hamilt_general/module_vdw/test/CMakeLists.txt
@@ -10,9 +10,3 @@ AddTest(
   LIBS parameter ${math_libs} base device vdw 
   SOURCES vdw_test.cpp 
 )
-
-AddTest(
-  TARGET dftd3_xc
-  LIBS parameter ${math_libs} base device
-  SOURCES dftd3_xc_test.cpp
-)
diff --git a/source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp b/source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp