Merge branch 'develop' into Exx_Opt_Orb

Author: PeizeLin

.gitmodules

@@ -1,11 +1,3 @@
-[submodule "deps/LibRI"]
-	path = deps/LibRI
-	url = https://github.com/abacusmodeling/LibRI.git
-	branch = master
-[submodule "deps/LibComm"]
-	path = deps/LibComm
-	url = https://github.com/abacusmodeling/LibComm.git
-	branch = master
 [submodule "deps/libpaw_interface"]
 	path = deps/libpaw_interface
 	url = https://github.com/wenfei-li/libpaw_interface

CMakeLists.txt

@@ -538,13 +538,10 @@ endif()
 if(ENABLE_LIBRI)
   set_if_higher(CMAKE_CXX_STANDARD 14)
   if(LIBRI_DIR)
-    include_directories(${LIBRI_DIR}/include)
-  elseif(GIT_SUBMODULE)
-    git_submodule_update()
-    include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibRI/include)
   else()
-    message(FATAL_ERROR "Must provide LIBRI_DIR for RI related features.")
+    find_package(LibRI REQUIRED)
   endif()
+  include_directories(${LIBRI_DIR}/include)
   target_link_libraries(${ABACUS_BIN_NAME} ri module_exx_symmetry)
   add_compile_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
                           TEST_EXX_RADIAL=1)
@@ -555,13 +552,10 @@ if(ENABLE_LIBRI OR DEFINED LIBCOMM_DIR)
 endif()
 if(ENABLE_LIBCOMM)
   if(LIBCOMM_DIR)
-    include_directories(${LIBCOMM_DIR}/include)
-  elseif(GIT_SUBMODULE)
-    git_submodule_update()
-    include_directories(${CMAKE_CURRENT_SOURCE_DIR}/deps/LibComm/include)
   else()
-    message(FATAL_ERROR "Must provide LIBCOMM_DIR for RI related features.")
+    find_package(LibComm REQUIRED)
   endif()
+  include_directories(${LIBCOMM_DIR}/include)
 endif()
 
 if(ENABLE_PAW)

cmake/FindLibComm.cmake

@@ -0,0 +1,30 @@
+###############################################################################
+# - Find LibComm
+# Find the native LibComm files.
+#
+#  LIBCOMM_FOUND - True if LibComm is found.
+#  LIBCOMM_DIR - Where to find LibComm files.
+
+find_path(LIBCOMM_DIR
+    include/Comm/Comm_Tools.h
+    HINTS ${LIBCOMM_DIR}
+    HINTS ${LibComm_DIR}
+    HINTS ${libcomm_DIR}
+)
+
+if(NOT LIBCOMM_DIR)
+    include(FetchContent)
+    FetchContent_Declare(
+        LibComm
+        URL https://github.com/abacusmodeling/LibComm/archive/refs/tags/v0.1.1.tar.gz
+    )
+    FetchContent_Populate(LibComm)
+    set(LIBCOMM_DIR ${libcomm_SOURCE_DIR})
+endif()
+# Handle the QUIET and REQUIRED arguments and
+# set LIBCOMM_FOUND to TRUE if all variables are non-zero.
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(LibComm DEFAULT_MSG LIBCOMM_DIR)
+
+# Copy the results to the output variables and target.
+mark_as_advanced(LIBCOMM_DIR)

cmake/FindLibRI.cmake

@@ -0,0 +1,30 @@
+###############################################################################
+# - Find LibRI
+# Find the native LibRI files.
+#
+#  LIBRI_FOUND - True if LibRI is found.
+#  LIBRI_DIR - Where to find LibRI files.
+
+find_path(LIBRI_DIR
+    include/RI/version.h
+    HINTS ${LIBRI_DIR}
+    HINTS ${LibRI_DIR}
+    HINTS ${libri_DIR}
+)
+
+if(NOT LIBRI_DIR)
+    include(FetchContent)
+    FetchContent_Declare(
+        LibRI
+        URL https://github.com/abacusmodeling/LibRI/archive/refs/tags/v0.2.1.1.tar.gz
+    )
+    FetchContent_Populate(LibRI)
+    set(LIBRI_DIR ${libri_SOURCE_DIR})
+endif()
+# Handle the QUIET and REQUIRED arguments and
+# set LIBRI_FOUND to TRUE if all variables are non-zero.
+include(FindPackageHandleStandardArgs)
+find_package_handle_standard_args(LibRI DEFAULT_MSG LIBRI_DIR)
+
+# Copy the results to the output variables and target.
+mark_as_advanced(LIBRI_DIR)

deps/LibComm

@@ -88,6 +88,9 @@
     - [scf\_thr](#scf_thr)
     - [scf\_ene\_thr](#scf_ene_thr)
     - [scf\_thr\_type](#scf_thr_type)
+    - [scf\_os\_stop](#scf_os_stop)
+    - [scf\_os\_thr](#scf_os_thr)
+    - [scf\_os\_ndim](#scf_os_ndim)
     - [chg\_extrap](#chg_extrap)
     - [lspinorb](#lspinorb)
     - [noncolin](#noncolin)
@@ -1205,6 +1208,29 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Default**: 1 (plane-wave basis), or 2 (localized atomic orbital basis).
 
+### scf_os_stop
+
+- **Type**: bool
+- **Description**: For systems that are difficult to converge, the SCF process may exhibit oscillations in charge density, preventing further progress toward the specified convergence criteria and resulting in continuous oscillation until the maximum number of steps is reached; this greatly wastes computational resources. To address this issue, this function allows ABACUS to terminate the SCF process early upon detecting oscillations, thus reducing subsequent meaningless calculations. The detection of oscillations is based on the slope of the logarithm of historical drho values.. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+  - **0**: The SCF will continue to run regardless of whether there is oscillation or not. 
+  - **1**: If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+- **Default**: false
+
+### scf_os_thr
+
+- **Type**: double
+- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+- **Default**: -0.01
+
+### scf_os_ndim
+
+- **Type**: int
+- **Description**: To determine the number of old iterations' `drho` used in slope calculations.
+- **Default**: `mixing_ndim`
+
 ### chg_extrap
 
 - **Type**: String

deps/LibRI

@@ -1,5 +1,6 @@
-#INPUT file for applying D3(BJ) correction
-#with default VdW parameters
+#INPUT file for applying D2 correction
+#where I chose to manually set the C6 parameter
+#in file c6.txt
 #in pw basis
 
 INPUT_PARAMETERS
@@ -12,4 +13,5 @@ ecutwfc			50
 scf_nmax		100
 scf_thr                 1e-6
 basis_type		pw
-vdw_method 		d3_bj
+vdw_method 		d2
+vdw_C6_file		c6.txt