Print wannier states coefficients in AO basis

* Print Wannier states in AO basis when input section
  "FORCE_EVAL/DFT/LOCALIZE/PRINT/WANNIER_STATES" is used

* Modify behaviour of the above input section so that it is not ignored
  when input section " ... /PRINT/WANNIER_CENTERS" is missing

src/input_cp2k_loc.F

@@ -454,7 +454,7 @@ SUBROUTINE create_molecular_states_section(print_key)
 
       CALL keyword_create( &
          keyword, __LOCATION__, name="CUBE_EVAL_RANGE", &
-         description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
+         description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
          "Default is all states.", &
          usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
       CALL section_add_keyword(print_key, keyword)
@@ -499,12 +499,12 @@ SUBROUTINE create_wannier_states_section(print_key)
       CPASSERT(.NOT. ASSOCIATED(print_key))
       NULLIFY (print_key2, keyword)
       CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_STATES", &
-                                       description="Controls printing of molecular states ", &
+                                       description="Controls printing of Wannier states ", &
                                        print_level=high_print_level, filename=" ")
 
       CALL keyword_create( &
          keyword, __LOCATION__, name="CUBE_EVAL_RANGE", &
-         description="only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. "// &
+         description="only write cubes if the energies of the corresponding molecular states lie in the given interval. "// &
          "Default is all states.", &
          usage="CUBE_EVAL_RANGE -1.0 1.0", unit_str="hartree", n_var=2, type_of_var=real_t)
       CALL section_add_keyword(print_key, keyword)
@@ -522,6 +522,12 @@ SUBROUTINE create_wannier_states_section(print_key)
       CALL section_add_keyword(print_key, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, __LOCATION__, name="CARTESIAN", &
+                          description="Print the Wannier states in the Cartesian basis instead of the default spherical basis.", &
+                          default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
+      CALL section_add_keyword(print_key, keyword)
+      CALL keyword_release(keyword)
+
       CALL cp_print_key_section_create(print_key2, __LOCATION__, "cubes", &
                                        description="Controls the printing of cube files", &
                                        print_level=high_print_level, filename="")

src/qs_scf_post_gpw.F

@@ -400,6 +400,8 @@ SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
          p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
          print_key => section_vals_get_subs_vals(loc_print_section, "MOLECULAR_MOMENTS")
          p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
+         print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
+         p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
       ELSE
          p_loc = .FALSE.
       END IF
@@ -422,8 +424,6 @@ SUBROUTINE scf_post_calculation_gpw(qs_env, wf_type, do_mp2)
                        "therefore localization of unoccupied states will be skipped!")
          p_loc_lumo = .FALSE.
       END IF
-      print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
-      p_loc = p_loc .OR. BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)
 
       ! Control for STM
       stm_section => section_vals_get_subs_vals(input, "DFT%PRINT%STM")