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python/solid_dmft/dmft_cycle.py

@@ -57,6 +57,7 @@
 from solid_dmft.dmft_tools import manipulate_chemical_potential as manipulate_mu
 from solid_dmft.dmft_tools import initial_self_energies as initial_sigma
 from solid_dmft.dmft_tools import greens_functions_mixer as gf_mixer
+from solid_dmft.io_tools.dict_to_h5 import prep_params_for_h5
 
 def _extract_quantity_per_inequiv(param_name, n_inequiv_shells, general_params):
     """
@@ -370,7 +371,7 @@ def dmft_cycle(general_params, solver_params, advanced_params, dft_params,
                     map_imp_solver.append(isolver)
                     break
     solver_type_per_imp = [solver_params[map_imp_solver[iineq]]['type'] for iineq in range(sum_k.n_inequiv_shells)]
-    mpi.report('DEBUG', solver_type_per_imp)
+    mpi.report(f'Solver type per impurity: {solver_type_per_imp}')
 
     # Checks that enforce_off_diag true for ftps and hartree
     if any(s in ['ftps', 'hartree'] and not e for s, e in zip(solver_type_per_imp, general_params['enforce_off_diag'])):
@@ -467,7 +468,7 @@ def dmft_cycle(general_params, solver_params, advanced_params, dft_params,
                 archive['DMFT_input']['rot_mat'] = sum_k.rot_mat
             else:
                 previous_rot_mat = None
-            if deg_orbs_ftps is not None:
+            if 'solver_struct_ftps' in archive['DMFT_input']:
                 deg_orbs_ftps = archive['DMFT_input/solver_struct_ftps']
 
         sum_k.block_structure = mpi.bcast(sum_k.block_structure)
@@ -507,10 +508,10 @@ def dmft_cycle(general_params, solver_params, advanced_params, dft_params,
     # If new calculation, writes input parameters and sum_k <-> solver mapping to archive
     if iteration_offset == 0:
         if mpi.is_master_node():
-            # FIXME: writing to archive crashes because of parameters that are None
-            # archive['DMFT_input']['general_params'] = general_params
-            # archive['DMFT_input']['solver_params'] = solver_params
-            # archive['DMFT_input']['advanced_params'] = advanced_params
+            archive['DMFT_input']['general_params'] = prep_params_for_h5(general_params)
+            archive['DMFT_input']['solver_params'] = prep_params_for_h5(solver_params)
+            archive['DMFT_input']['dft_params'] = prep_params_for_h5(dft_params)
+            archive['DMFT_input']['advanced_params'] = prep_params_for_h5(advanced_params)
 
             archive['DMFT_input']['block_structure'] = sum_k.block_structure
             archive['DMFT_input']['deg_shells'] = sum_k.deg_shells

python/solid_dmft/io_tools/default.toml

@@ -11,7 +11,6 @@ csc = false
 dc = true
 dc_dmft = "<none>"
 dc_type = "<none>"
-diag_delta = false
 enforce_off_diag = true
 eta = "<none>"
 fixed_mu_value = "<none>"
@@ -28,8 +27,6 @@ J = "<no default>"
 jobname = "dmft_dir"
 load_sigma = false
 load_sigma_iter = -1
-loc_n_min = "<none>"
-loc_n_max = "<none>"
 magmom = "<none>"
 magnetic = false
 mu_gap_gb2_threshold = "<none>"
@@ -73,7 +70,9 @@ fit_min_w = "<none>"
 imag_threshold = 1.0e-14
 legendre_fit = false
 length_cycle = "<no default>"
-max_time = "<none>"
+loc_n_min = "<none>"
+loc_n_max = "<none>"
+max_time = -1
 measure_chi_insertions = 100
 measure_chi = "<none>"
 measure_density_matrix = false
@@ -92,7 +91,7 @@ random_seed = "<none>"
 type = "ctint"
 idx_impurities = "<none>"
 length_cycle = "<no default>"
-max_time = "<none>"
+max_time = -1
 measure_pert_order = false
 move_double = true
 n_cycles_tot = "<no default>"
@@ -105,7 +104,7 @@ idx_impurities = "<none>"
 improved_estimator = false
 legendre_fit = false
 length_cycle = "<no default>"
-max_time = "<none>"
+max_time = -1
 measure_G_iw = false
 measure_G_l = false
 measure_G_tau = true
@@ -129,6 +128,7 @@ type = "ftps"
 idx_impurities = "<none>"
 bath_fit = "<no default>"
 calc_me = true
+diag_delta = false
 dmrg_maxm = 100
 dmrg_maxmB = 100
 dmrg_maxmI = 100

python/solid_dmft/io_tools/dict_to_h5.py

@@ -0,0 +1,23 @@
+from copy import deepcopy
+
+def _iteratively_replace_none(to_write, replace_from, replace_with):
+    """ Limitation: can only replace None with a string, or a string with None. """
+    # First two checks needed because comparison to triqs many-body operator fails
+    if (isinstance(to_write, str) or to_write is None) and to_write == replace_from:
+        return replace_with
+
+    if isinstance(to_write, dict):
+        for key, value in to_write.items():
+            to_write[key] = _iteratively_replace_none(value, replace_from, replace_with)
+    elif isinstance(to_write, list):
+        for i, value in enumerate(to_write):
+            to_write[i] = _iteratively_replace_none(value, replace_from, replace_with)
+
+    return to_write
+
+def prep_params_for_h5(dict_to_write):
+    return _iteratively_replace_none(deepcopy(dict_to_write), None, 'none')
+
+# Not sure if the reverse route is actually needed
+def prep_params_from_h5(dict_to_read):
+    return _iteratively_replace_none(deepcopy(dict_to_read), 'none', None)

python/solid_dmft/io_tools/verify_input_params.py

@@ -67,32 +67,4 @@ def verify_input_params(params: FullConfig) -> None:
 def manual_changes_input_params(params: FullConfig) -> None:
     """ Necessary workarounds for some of the parameters. """
 
-    for entry in params['solver']:
-        # Calculates the number of solver cycles per rank
-        # if entry['type'] in ('cthyb', 'ctint', 'ctseg'):
-        #     entry['n_cycles'] = entry['n_cycles_tot'] // mpi.size
-        #     del entry['n_cycles_tot']
-
-        # Some parameters have different names for ctseg
-        if entry['type'] == 'ctseg':
-            entry['measure_gt'] = entry['measure_G_tau']
-            del entry['measure_G_tau']
-
-            entry['measure_gw'] = entry['measure_G_iw']
-            del entry['measure_G_iw']
-
-            # Makes sure measure_gw is true if improved estimators are used
-            if entry['improved_estimator']:
-                entry['measure_gt'] = True
-                entry['measure_ft'] = True
-            else:
-                entry['measure_ft'] = False
-            del entry['improved_estimator']
-
-            entry['measure_gl'] = entry['measure_G_l']
-            del entry['measure_G_l']
-
-            entry['measure_hist'] = entry['measure_pert_order']
-            del entry['measure_pert_order']
-
     return

test/python/CMakeLists.txt

@@ -1,6 +1,7 @@
 # all pytest unittests
 set (all_pytests
      test_afm_mapping
+     test_dict_to_h5
      test_interaction_hamiltonian
      test_manipulate_chemical_potential.py
      test_observables.py

test/python/svo_cthyb_basic_tf/dmft_config.toml

@@ -2,7 +2,7 @@
 seedname = "inp"
 jobname = "out"
 enforce_off_diag = false
-block_threshold= 0.001
+block_threshold = 0.001
 mu_initial_guess = -0.027041
 
 prec_mu = 0.001

test/python/test_dict_to_h5.py

@@ -0,0 +1,13 @@
+from solid_dmft.io_tools import dict_to_h5
+
+def test_prep_params_for_h5():
+    inp = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
+    expected = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
+
+    assert dict_to_h5.prep_params_for_h5(inp) == expected
+
+def test_prep_params_from_h5():
+    inp = {'a': 'none', 'b': {'c': 'none', 'd': 'e'}, 'f': ['none', 'g']}
+    expected = {'a': None, 'b': {'c': None, 'd': 'e'}, 'f': [None, 'g']}
+
+    assert dict_to_h5.prep_params_from_h5(inp) == expected