Change flag_* parameters to skip_*

src/dcore/dcore_bse.py

@@ -408,7 +408,7 @@ def _calc_bse_x0q(self):
         Calc X_0(q)
         """
         print("\n--- dcore_bse - X_0(q)")
-        if self._params['bse']['flag_X0q'] == False:
+        if self._params['bse']['skip_X0q']:
             print(" skip")
             return
 
@@ -486,7 +486,7 @@ def calc_num_flavors(_ish):
         # X_loc
         #
         print("\n--- dcore_bse - X_loc")
-        if self._params['bse']['flag_Xloc'] == False:
+        if self._params['bse']['skip_Xloc']:
             print(" skip")
             return
 
@@ -643,17 +643,11 @@ def dcore_bse(filename, np=1):
     # Delete unnecessary parameters
     delete_parameters(params, block='model', delete=['interaction', 'density_density', 'kanamori', 'slater_f', 'slater_uj', 'slater_basis', 'interaction_file', 'local_potential_matrix', 'local_potential_factor'])
     delete_parameters(params, block='model', delete=['bvec'])
+    delete_parameters(params, block='system', retain=['beta', 'n_iw', 'mu', 'fix_mu', 'prec_mu', 'with_dc', 'no_tail_fit'])
 
     # Summary of input parameters
     print_parameters(params)
 
-    # Delete unnecessary parameters
-    delete_parameters(p, block='model', delete=['bvec'])
-    delete_parameters(p, block='system', retain=['beta', 'n_iw', 'mu', 'fix_mu', 'prec_mu', 'with_dc', 'no_tail_fit'])
-
-    # Summary of input parameters
-    print_parameters(p)
-
     #
     # Load DMFT data
     #

src/dcore/dcore_pre.py

@@ -48,7 +48,7 @@ def __generate_local_potential(p):
         skc = SumkDFTCompat(p["model"]["seedname"] + '.h5')
     except RuntimeError as e:
         print(f"\nERROR: {e}", file=sys.stderr)
-        print("Generate lattice model by running dcore_pre with flag_lattice=True before generating local potential.", file=sys.stderr)
+        print("Generate lattice model by running dcore_pre with skip_lattice=False (default) before generating local potential.", file=sys.stderr)
         sys.exit(1)
 
     assert skc.n_inequiv_shells == n_inequiv_shells
@@ -167,33 +167,33 @@ def dcore_pre(input_filenames):
     #
     print("\nGenerating lattice model including H(k)")
     print(f"  in {h5_file}/dft_input")
-    if p['pre']['flag_lattice']:
+    if p['pre']['skip_lattice']:
+        print("skip")
+    else:
         lattice_model = create_lattice_model(p)
         lattice_model.generate_model_file()
-    else:
-        print("skip")
 
     #
     # Interaction
     #   -> create h5_file/DCore/umat
     #
     print("\nGenerating U-matrix")
     print(f"  in {h5_file}/DCore/Umat")
-    if p['pre']['flag_umat']:
-        generate_umat(p)
-    else:
+    if p['pre']['skip_umat']:
         print("skip")
+    else:
+        generate_umat(p)
 
     #
     # Local potential
     #   -> create h5_file/DCore/local_potential
     #
     print("\nGenerating local potential")
     print(f"  in {h5_file}/DCore/LocalPotential")
-    if p['pre']['flag_local_potential']:
-        __generate_local_potential(p)
-    else:
+    if p['pre']['skip_local_potential']:
         print("skip")
+    else:
+        __generate_local_potential(p)
 
     #
     # Check HDF5 file
@@ -202,16 +202,16 @@ def dcore_pre(input_filenames):
     print('@@@@@@@@@@@@@@@@@@@ Check Model-HDF5 file @@@@@@@@@@@@@@@@@@@@')
 
     print("\nChecking H(k)")
-    if p['pre']['flag_lattice']:
-        __check_if_Hk_is_hermite(h5_file)
-    else:
+    if p['pre']['skip_lattice']:
         print("skip")
+    else:
+        __check_if_Hk_is_hermite(h5_file)
 
     print("\nLocal Fields")
-    if p['pre']['flag_lattice']:
-        print_local_fields(h5_file)
-    else:
+    if p['pre']['skip_lattice']:
         print("skip")
+    else:
+        print_local_fields(h5_file)
 
     #
     # Finish

src/dcore/program_options.py

@@ -85,9 +85,9 @@ def create_parser(target_sections=None):
     parser.add_option("model", "local_potential_factor", str, "1.0", "Prefactors to the local potential matrix (float or list with len=ncor)")
 
     # [pre]
-    parser.add_option("pre", "flag_lattice", bool, True, "Whether lattice model including H(k) is generated in dcore_pre. If False, data in seedname.h5/dft_input are kept.")
-    parser.add_option("pre", "flag_umat", bool, True, "Whether U matrix is generated in dcore_pre. If False, data in seedname.h5/DCore/Umat are kept.")
-    parser.add_option("pre", "flag_local_potential", bool, True, "Whether local potential is generated in dcore_pre. If False, data in seedname.h5/DCore/LocalPotential are kept.")
+    parser.add_option("pre", "skip_lattice", bool, False, "Skip generation of lattice model including H(k) in dcore_pre. If True, data in seedname.h5/dft_input are kept.")
+    parser.add_option("pre", "skip_umat", bool, False, "Skip generation of U matrix in dcore_pre. If True, data in seedname.h5/DCore/Umat are kept.")
+    parser.add_option("pre", "skip_local_potential", bool, False, "Skip generation of local potential in dcore_pre. If True, data in seedname.h5/DCore/LocalPotential are kept.")
     parser.add_option("pre", "overwrite", bool, True, "Whether seedname.h5 is overwritten. If False, the existing seedname.h5 is repalced.")
 
     # [system]
@@ -155,10 +155,9 @@ def create_parser(target_sections=None):
     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, "[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", "calc_only_chiloc", bool, False, "Calculate only chi_loc but no X_loc (for SCL, rRPA).")
+    parser.add_option("bse", "skip_X0q", bool, False, "Skip X_0(q) calc")
+    parser.add_option("bse", "skip_Xloc", bool, False, "Skip X_loc calc (for RPA)")
+    parser.add_option("bse", "calc_only_chiloc", bool, False, "Calculate only chi_loc but no X_loc (for SCL, rRPA). Do not activate skip_Xloc when using this option.")
     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.")
 
@@ -250,10 +249,7 @@ def parse_parameters(params):
             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
-        # two_options_incompatible(params, ('bse', 'skip_Xloc'), ('bse', 'calc_only_chiloc'))
+        two_options_incompatible(params, ('bse', 'skip_Xloc'), ('bse', 'calc_only_chiloc'))
 
 
 def parse_knode(knode_string):