New parameters [bse] flag_Xloc, flag_X0q (skip_Xloc, skip_X0q_if_exis…

…ts are deprecated)

src/dcore/dcore_bse.py

@@ -42,13 +42,10 @@ def to_str(x):
     return x
 
 
-def compare_str_list(list1, list2):
-    if len(list1) != len(list2):
-        return False
+def _compare_str_list(list1, list2):
+    assert len(list1) == len(list2), f"len({list1}) != len({list2})"
     for x, y in zip(list1, list2):
-        if to_str(x) != to_str(y):
-            return False
-    return True
+        assert to_str(x) == to_str(y), f"{to_str(x)} != {to_str(y)}"
 
 
 def calc_g2_in_impurity_model(solver_name, solver_params, mpirun_command, basis_rot, Umat, gf_struct, beta, n_iw,
@@ -274,7 +271,7 @@ def __init__(self, h5_file, bse_info, n_corr_shells, n_flavors, use_spin_orbit,
         assert n_block == len(spin_names)
 
         # NOTE: change the order of spins in HDF5 to meet SumkDFTChi
-        self.block2 = IndexPair2(list(range(n_corr_shells)), sorted(spin_names), only_diagonal1=only_diagonal)
+        self.block2 = IndexPair2(list(range(n_corr_shells)), spin_names, only_diagonal1=only_diagonal)
         self.inner2 = IndexPair(list(range(n_inner)), convert_to_int=True)
         print(" block2 namelist =", self.block2.namelist)
         print(" inner2 namelist =", self.inner2.namelist)
@@ -284,8 +281,8 @@ def __init__(self, h5_file, bse_info, n_corr_shells, n_flavors, use_spin_orbit,
         self.h5bse = h5BSE(h5_file, bse_grp)
         if bse_info == 'check':
             # check equivalence of info
-            #assert compare_str_list(h5bse.get(key=('block_name',)), self.block2.namelist)
-            #assert compare_str_list(h5bse.get(key=('inner_name',)), self.inner2.namelist)
+            _compare_str_list(self.h5bse.get(key=('block_name',)), self.block2.namelist)
+            _compare_str_list(self.h5bse.get(key=('inner_name',)), self.inner2.namelist)
             assert self.h5bse.get(key=('beta',)) == beta
         elif bse_info == 'save':
             # save info
@@ -406,7 +403,7 @@ def _calc_bse_x0q(self):
         Calc X_0(q)
         """
         print("\n--- dcore_bse - X_0(q)")
-        if self._params['bse']['skip_X0q_if_exists'] and os.path.exists(self._params['bse']['h5_output_file']):
+        if self._params['bse']['flag_X0q'] == False:
             print(" skip")
             return
 
@@ -452,10 +449,16 @@ def calc_num_flavors(_ish):
         # init for saving data into HDF5
         #
         print("\n--- dcore_bse - invoking h5BSE...")
+
+        if os.path.isfile(self._params['bse']['h5_output_file']):
+            bse_info = 'check'
+        else:
+            bse_info = 'save'
+
         bse = SaveBSE(
             n_corr_shells=self._n_corr_shells,
             h5_file=os.path.abspath(self._params['bse']['h5_output_file']),
-            bse_info='check',
+            bse_info=bse_info,
             nonlocal_order_parameter=False,
             use_spin_orbit=self._use_spin_orbit,
             beta=self._beta,
@@ -478,7 +481,7 @@ def calc_num_flavors(_ish):
         # X_loc
         #
         print("\n--- dcore_bse - X_loc")
-        if self._params['bse']['skip_Xloc']:
+        if self._params['bse']['flag_Xloc'] == False:
             print(" skip")
             return
 

src/dcore/program_options.py

@@ -154,8 +154,10 @@ def create_parser(target_sections=None):
     parser.add_option("bse", "num_wb", int, 1, "Number of bosonic frequencies (>0)")
     parser.add_option("bse", "num_wf", int, 10, "Number of fermionic frequencies (>0)")
     parser.add_option("bse", "h5_output_file", str, 'dmft_bse.h5', "Output HDF5 file for bse data")
-    parser.add_option("bse", "skip_X0q_if_exists", bool, False, "Skip X_0(q) calc if file already exists")
-    parser.add_option("bse", "skip_Xloc", bool, False, "Skip X_loc calc (for RPA)")
+    parser.add_option("bse", "skip_X0q_if_exists", bool, False, "[NOT USED] Skip X_0(q) calc if file already exists", OptionStatus.RETIRED)
+    parser.add_option("bse", "skip_Xloc", bool, False, "[DEPRECATED] Skip X_loc calc (for RPA)", OptionStatus.DEPRECATED)
+    parser.add_option("bse", "flag_X0q", bool, True, "Whether X_0(q) is calculated.")
+    parser.add_option("bse", "flag_Xloc", bool, True, "Whether X_loc is calculated. Set False for RPA")
     parser.add_option("bse", "use_temp_file", bool, False, "Whether or not temporary file is used in computing X0_q. This option will reduce the memory footprints.")
     parser.add_option("bse", "X0q_qpoints_saved", str, 'quadrant', "Specifies for which q points X0q are saved in a HDF file. quadrant or path to a q_path.dat file.")
 
@@ -246,6 +248,11 @@ def parse_parameters(params):
         if params['tool']['n_pade_max'] < 0:
             params['tool']['n_pade_max'] = params['system']['n_iw']
 
+    if 'bse' in params:
+        # skip_Xloc is dreprecated.
+        if params['bse']['skip_Xloc'] == True:
+            params['bse']['flag_Xloc'] = False
+
 
 def parse_knode(knode_string):
     """