multigrid dft for non-orthogonal cells

fishjojo · Nov 6, 2024 · daa818f · daa818f
1 parent 61e0180
commit daa818f
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Showing 12 changed files with 1,807 additions and 1,163 deletions.
diff --git a/pyscf/lib/CMakeLists.txt b/pyscf/lib/CMakeLists.txt
@@ -25,7 +25,7 @@ if (CMAKE_COMPILER_IS_GNUCC) # Does it skip the link flag on old OsX?
   # https://cmake.org/cmake/help/v3.7/variable/CMAKE_SHARED_LINKER_FLAGS_INIT.html
   # see also issue #661
   if(UNIX AND NOT APPLE AND NOT DEFINED ENV{LDFLAGS})
-    set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--no-as-needed")
+    set(CMAKE_SHARED_LINKER_FLAGS "-g -Wl,--no-as-needed")
   endif()
 endif()
 set(CMAKE_C_FLAGS "-Wall ${CMAKE_C_FLAGS}")

diff --git a/pyscf/lib/dft/CMakeLists.txt b/pyscf/lib/dft/CMakeLists.txt
@@ -15,7 +15,7 @@
 add_library(dft SHARED
   CxLebedevGrid.c grid_basis.c nr_numint.c r_numint.c
   numint_uniform_grid.c xc_deriv.c nr_numint_sparse.c
-  multigrid.c grid_common.c grid_collocate.c grid_integrate.c utils.c
+  multigrid.c grid_common.c grid_collocate.c grid_integrate.c
 )
 add_dependencies(dft cgto cvhf np_helper pbc)