update __MLALGO

Author: haozhihan

CMakeLists.txt

@@ -499,7 +499,7 @@ if(ENABLE_MLALGO)
     include_directories(${libnpy_INCLUDE_DIR})
   endif()
   include_directories(${libnpy_SOURCE_DIR}/include)
-  add_compile_definitions(__DMLALGO)
+  # add_compile_definitions(__MLALGO)
 endif()
 
 if(ENABLE_MLALGO)
@@ -518,7 +518,7 @@ if(ENABLE_MLALGO)
     include_directories(${libnpy_INCLUDE_DIR})
   endif()
   include_directories(${libnpy_SOURCE_DIR}/include)
-  add_compile_definitions(__MLKEDF)
+  add_compile_definitions(__MLALGO)
 endif()
 
 # Torch uses outdated components to detect CUDA arch, causing failure on

doxygen/Doxyfile

@@ -2201,7 +2201,7 @@ INCLUDE_FILE_PATTERNS  =
 # recursively expanded use the := operator instead of the = operator.
 # This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
 
-PREDEFINED             = "__DMLALGO:=LCAO_Deepks" \
+PREDEFINED             = "__MLALGO:=LCAO_Deepks" \
                          "__MPI"
 
 # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this

source/Makefile

@@ -138,8 +138,8 @@ endif
 ifdef LIBNPY_DIR
     CNPY_INCLUDE_DIR = -I${LIBNPY_DIR}/include
     ifeq ($(ENABLE_MLALGO), ON)
-        HONG += -D__DMLALGO
-        HONG += -D__MLKEDF
+        HONG += -D__MLALGO
+        # HONG += -D__MLALGO
     endif
     INCLUDES += $(CNPY_INCLUDE_DIR)
 endif

source/module_basis/module_pw/test_serial/CMakeLists.txt

@@ -4,7 +4,7 @@ remove_definitions(-D__CUDA)
 remove_definitions(-D__UT_USE_CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__UT_USE_ROCM)
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 
 add_library(
     planewave_serial

source/module_cell/module_neighbor/test/CMakeLists.txt

@@ -1,4 +1,4 @@
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 remove_definitions(-D__CUDA)
 #include "module_/.h"
 remove_definitions(-D__ROCM)

source/module_cell/module_symmetry/test/CMakeLists.txt

@@ -1,5 +1,5 @@
 remove_definitions(-D__LCAO)
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 AddTest(

source/module_cell/test/CMakeLists.txt

@@ -1,4 +1,4 @@
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)

source/module_cell/test_pw/CMakeLists.txt

@@ -1,4 +1,4 @@
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)

source/module_elecstate/elecstate_print.cpp

@@ -295,7 +295,7 @@ void print_etot(const Magnetism& magnet,
             energies_Ry.push_back(elecstate::Gatefield::etotgatefield);
         }
 
-#ifdef __DMLALGO
+#ifdef __MLALGO
         if (PARAM.inp.deepks_scf)
         {
             titles.push_back("E_DeePKS");

source/module_elecstate/kernels/test/CMakeLists.txt

@@ -2,7 +2,7 @@ remove_definitions(-D__MPI)
 remove_definitions(-D__EXX)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
-remove_definitions(-D__DMLALGO)
+remove_definitions(-D__MLALGO)
 
 AddTest(
     TARGET Elecstate_Kernels_UTs