Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into develop

Author: Qianruipku

CMakeLists.txt

@@ -421,10 +421,8 @@ else()
   include_directories(${FFTW3_INCLUDE_DIRS})
   list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
 
-  if(ENABLE_LCAO)
-    find_package(ScaLAPACK REQUIRED)
-    list(APPEND math_libs ScaLAPACK::ScaLAPACK)
-  endif()
+  find_package(ScaLAPACK REQUIRED)
+  list(APPEND math_libs ScaLAPACK::ScaLAPACK)
 
   if(USE_OPENMP)
     list(APPEND math_libs FFTW3::FFTW3_OMP)

source/Makefile.Objects

@@ -170,6 +170,7 @@ OBJS_BASE=abfs-vector3_order.o\
     broyden_mixing.o\
     memory_op.o\
     device.o\
+    parallel_2d.o\
 
 OBJS_CELL=atom_pseudo.o\
     atom_spec.o\
@@ -182,7 +183,6 @@ OBJS_CELL=atom_pseudo.o\
     read_pp_vwr.o\
     unitcell.o\
     read_atoms.o\
-    read_cell_pseudopots.o\
     setup_nonlocal.o\
     klist.o\
     cell_index.o\
@@ -229,6 +229,7 @@ OBJS_ELECSTAT=elecstate.o\
     H_TDDFT_pw.o\
     pot_xc.o\
     cal_ux.o\
+    read_pseudo.o\
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       elecstate_lcao_cal_tau.o\
@@ -366,8 +367,7 @@ OBJS_MD=fire.o\
     run_md.o\
     verlet.o\
 
-OBJS_NEIGHBOR=sltk_adjacent_set.o\
-    sltk_atom.o\
+OBJS_NEIGHBOR=sltk_atom.o\
     sltk_atom_arrange.o\
     sltk_atom_input.o\
     sltk_grid.o\
@@ -379,7 +379,6 @@ OBJS_ORBITAL=ORB_atomic.o\
       ORB_nonlocal.o\
       ORB_nonlocal_lm.o\
       ORB_read.o\
-      parallel_2d.o\
       parallel_orbitals.o\
 	  atomic_radials.o\
       hydrogen_radials.o\
@@ -430,6 +429,8 @@ OBJS_RELAXATION=bfgs_basic.o\
     relax_old.o\
     relax.o\
     line_search.o\
+    bfgs.o\
+    
 
 OBJS_SURCHEM=surchem.o\
     H_correction_pw.o\

source/module_base/CMakeLists.txt

@@ -53,6 +53,7 @@ add_library(
     parallel_device.cpp
     spherical_bessel_transformer.cpp
     cubic_spline.cpp
+    parallel_2d.cpp
     module_mixing/mixing_data.cpp
     module_mixing/mixing.cpp
     module_mixing/plain_mixing.cpp

source/module_basis/module_ao/parallel_2d.cpp renamed to source/module_base/parallel_2d.cpp

@@ -34,7 +34,20 @@ add_test(NAME base_parallel_reduce_test
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )
 
-if(ENABLE_LCAO)
+AddTest(
+    TARGET parallel_2d_test
+    SOURCES parallel_2d_test.cpp ../parallel_2d.cpp
+    LIBS parameter ${math_libs} 
+)
+
+install(FILES parallel_2d_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
+find_program(BASH bash)
+add_test(NAME parallel_2d_test_para
+      COMMAND ${BASH} parallel_2d_test.sh
+      WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+)
+
+
   # figure out the lib that provides BLACS
   if(MKLROOT)
     list(APPEND BLACS_LIB MKL::MKL MKL::MKL_SCALAPACK)
@@ -52,4 +65,4 @@ if(ENABLE_LCAO)
         COMMAND ${BASH} blacs_connector_test.sh
         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
   )
-endif()
+

source/module_basis/module_ao/parallel_2d.h renamed to source/module_base/parallel_2d.h

@@ -8,7 +8,6 @@ if(ENABLE_LCAO)
       ORB_nonlocal.cpp
       ORB_nonlocal_lm.cpp
       ORB_read.cpp
-      parallel_2d.cpp
       parallel_orbitals.cpp
   )
 

source/module_base/test_parallel/CMakeLists.txt

@@ -1,6 +1,6 @@
 #ifndef _PARALLEL_ORBITALS_H_
 #define _PARALLEL_ORBITALS_H_
-#include "parallel_2d.h"
+#include "module_base/parallel_2d.h"
 #include <fstream>
 
 /// This class packs the information of 2D-block-cyclic for LCAO code: