Fix compilation of PEXSI if in use

hfp · Aug 13, 2024 · ce58667 · ce58667
1 parent 5378413
commit ce58667
Show file tree

Hide file tree

Showing 2 changed files with 8 additions and 0 deletions.
diff --git a/src/dm_ls_scf_types.F b/src/dm_ls_scf_types.F
@@ -158,7 +158,11 @@ MODULE dm_ls_scf_types
 
       LOGICAL :: calculate_forces = .FALSE.
 
+#if defined(__LIBPEXSI)
+      TYPE(lib_pexsi_env) :: pexsi
+#else
       TYPE(lib_pexsi_env) :: pexsi = lib_pexsi_env()
+#endif
 
       TYPE(mp_para_env_type), POINTER :: para_env => NULL()
       LOGICAL                 :: do_pao = .FALSE.

diff --git a/src/pexsi_types.F b/src/pexsi_types.F
@@ -90,7 +90,11 @@ MODULE pexsi_types
       TYPE(dbcsr_csr_type)                     :: csr_mat_p = dbcsr_csr_type(), csr_mat_ks = dbcsr_csr_type(), &
                                                   csr_mat_s = dbcsr_csr_type(), csr_mat_E = dbcsr_csr_type(), &
                                                   csr_mat_F = dbcsr_csr_type()
+#if defined(__LIBPEXSI)
       TYPE(cp_pexsi_options)                   :: options
+#else
+      TYPE(cp_pexsi_options)                   :: options = cp_pexsi_options()
+#endif
       REAL(KIND=dp), DIMENSION(:), POINTER     :: kTS => NULL()
       TYPE(dbcsr_p_type), DIMENSION(:), &
          POINTER                               :: matrix_w => NULL()