change default value to [bse]save_chiloc=default

Author: j-otsuki

src/dcore/impurity_solvers/alps_cthyb_seg.py

@@ -23,6 +23,7 @@
 from dcore._dispatcher import *
 from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, umat2dd, get_block_size, expand_path
 from .base import SolverBase, rotate_basis
+from dcore.program_options import parse_save_chiloc
 
 
 def to_numpy_array(g, names):
@@ -420,7 +421,7 @@ def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw):
         For details, see SolverBase.calc_Xloc_ph
         """
 
-        save_chiloc = params_kw['save_chiloc']
+        save_chiloc = parse_save_chiloc(params_kw['save_chiloc'], default=False)
         only_chiloc = params_kw['only_chiloc']
 
         params_kw['cthyb.MEASURE_g2w'] = 1

src/dcore/impurity_solvers/jo_cthyb_seg.py

@@ -24,6 +24,7 @@
 from dcore._dispatcher import *
 from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, umat2dd, get_block_size, expand_path
 from .base import SolverBase, rotate_basis
+from dcore.program_options import parse_save_chiloc
 
 
 def to_numpy_array(g, names):
@@ -359,7 +360,7 @@ def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw):
         For details, see SolverBase.calc_Xloc_ph
         """
 
-        save_chiloc = params_kw['save_chiloc']
+        save_chiloc = parse_save_chiloc(params_kw['save_chiloc'], default=False)
         only_chiloc = params_kw['only_chiloc']
 
         if save_chiloc:

src/dcore/impurity_solvers/pomerol.py

@@ -25,6 +25,7 @@
 
 from ..tools import make_block_gf, launch_mpi_subprocesses, extract_H0, extract_bath_params, expand_path
 from .base import SolverBase
+from dcore.program_options import parse_save_chiloc
 
 VERSION_REQUIRED = 1.5
 
@@ -318,7 +319,7 @@ def calc_Xloc_ph(self, rot, mpirun_command, num_wf, num_wb, params_kw):
         For details, see SolverBase.calc_Xloc_ph
         """
 
-        save_chiloc = params_kw['save_chiloc']
+        save_chiloc = parse_save_chiloc(params_kw['save_chiloc'], default=True)
         only_chiloc = params_kw['only_chiloc']
 
         # Set parameters

src/dcore/program_options.py

@@ -48,7 +48,7 @@ def create_parser(target_sections=None):
         parser = TypedParser(['mpi', 'model', 'pre', 'system', 'impurity_solver', 'control', 'post', 'post.anacont', 'post.anacont.pade', 'post.anacont.spm', 'post.anacont.spm.solver', 'post.spectrum', 'post.check', 'bse', 'vertex', 'sparse_bse'])
     else:
         parser = TypedParser(target_sections)
-    
+
     # tool is removed but read for warning
     parser.allow_undefined_options("tool")
     parser.allow_undefined_options("post.anacont.spm.solver")
@@ -180,7 +180,7 @@ def create_parser(target_sections=None):
     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_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", "save_chiloc", bool, True, "Save chi_loc to get better convergence against num_wf. But False is recommended in CTHYB-SEGMENT solvers (See below).")
+    parser.add_option("bse", "save_chiloc", str, 'default', "Chosen from 'default', 'True', or 'False'. If True, chi_loc is saved to get better convergence against num_wf in ChiQ. But False is recommended for CTHYB segment algorithm. For 'default', True is set for pomerol solver, while False is set for JO/cthyb-seg and ALPS/cthyb-seg solvers.")
     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.")
@@ -337,6 +337,7 @@ def parse_parameters(params):
     if 'bse' in params:
         two_options_incompatible(params, ('bse', 'skip_Xloc'), ('bse', 'calc_only_chiloc'))
 
+        check_option_choices(params, ('bse', 'save_chiloc'), ['default', 'True', 'False'])
         check_option_choices(params, ('bse', 'choice_X0loc'), ['qsum', 'imp'])
 
 
@@ -399,6 +400,15 @@ def parse_bvec(bvec_string):
     return bvec
 
 
+def parse_save_chiloc(save_chiloc_in, default : bool):
+    assert save_chiloc_in in ('default', 'True', 'False')
+    if save_chiloc_in == 'default':
+        save_chiloc = default
+    else:
+        save_chiloc = save_chiloc_in == 'True'  # convert str to bool
+    return save_chiloc
+
+
 def delete_parameters(p, block, delete=None, retain=None):
     """
     Delete parameters