solid-dmft 3.2.1__tar.gz → 3.2.2__tar.gz

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: solid_dmft
-Version: 3.2.1
+Version: 3.2.2
 Summary: solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library
 Author-email: Alexander Hampel <ahampel@flatironinstitute.org>
 Project-URL: Homepage, https://triqs.github.io/solid_dmft
@@ -17,8 +17,6 @@ License-File: COPYING.txt
 Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: pytest
-Requires-Dist: scikit-image
-Requires-Dist: argparse
 
 ![logo_soliDMFT](https://raw.githubusercontent.com/triqs/solid_dmft/unstable/doc/logos/logo_solid_dmft.png)
 

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/pyproject.toml

@@ -7,7 +7,7 @@ where = ["python"]
 
 [project]
 name = "solid_dmft"
-version = "3.2.1"
+version = "3.2.2"
 authors = [
   { name="Alexander Hampel", email="ahampel@flatironinstitute.org" }
 ]
@@ -23,9 +23,7 @@ classifiers = [
 dependencies = [
     "numpy",
     "scipy",
-    "pytest",
-    "scikit-image",
-    "argparse"
+    "pytest"
 ]
 
 [project.urls]

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/dmft_cycle.py

@@ -660,7 +660,7 @@ def _dmft_step(sum_k, solvers, it, general_params,
             mpi.report('\nSolving the impurity problem for shell {} ...'.format(icrsh))
             mpi.barrier()
             start_time = timer()
-            solvers[icrsh].solve()
+            solvers[icrsh].solve(it=it)
             mpi.barrier()
             mpi.report('Actual time for solver: {:.2f} s'.format(timer() - start_time))
 

solid_dmft-3.2.2/python/solid_dmft/dmft_tools/matheval.py

@@ -0,0 +1,59 @@
+# https://stackoverflow.com/a/30516254
+
+import ast
+import math
+
+
+class MathExpr(object):
+    allowed_nodes = (
+        ast.Module,
+        ast.Expr,
+        ast.Load,
+        ast.Expression,
+        ast.Add,
+        ast.Sub,
+        ast.UnaryOp,
+        ast.Num,
+        ast.BinOp,
+        ast.Mult,
+        ast.Div,
+        ast.Pow,
+        ast.BitOr,
+        ast.BitAnd,
+        ast.BitXor,
+        ast.USub,
+        ast.UAdd,
+        ast.FloorDiv,
+        ast.Mod,
+        ast.LShift,
+        ast.RShift,
+        ast.Invert,
+        ast.Call,
+        ast.Name,
+    )
+
+    functions = {
+        "abs": abs,
+        "complex": complex,
+        "min": min,
+        "max": max,
+        "pow": pow,
+        "round": round,
+    }
+    functions.update(
+        {key: value for (key, value) in vars(math).items() if not key.startswith("_")}
+    )
+
+    def __init__(self, expr):
+        if any(elem in expr for elem in "\n#"):
+            raise ValueError(expr)
+
+        node = ast.parse(expr.strip(), mode="eval")
+        for curr in ast.walk(node):
+            if not isinstance(curr, self.allowed_nodes):
+                raise ValueError(curr)
+
+        self.code = compile(node, "<string>", "eval")
+
+    def __call__(self, **kwargs):
+        return eval(self.code, {"__builtins__": None}, {**self.functions, **kwargs})

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/dmft_tools/solver.py

@@ -32,6 +32,7 @@ import triqs.utility.mpi as mpi
 from h5 import HDFArchive
 
 from . import legendre_filter
+from .matheval import MathExpr
 
 def get_n_orbitals(sum_k):
     """
@@ -108,7 +109,7 @@ class SolverStructure:
 
     Methods
     -------
-    solve(self)
+    solve(self, **kwargs)
         solve impurity problem
     '''
 
@@ -140,6 +141,10 @@ class SolverStructure:
         self.h_int = h_int
         self.iteration_offset = iteration_offset
         self.solver_struct_ftps = solver_struct_ftps
+        if solver_params.get("random_seed") is None:
+            self.random_seed_generator = None
+        else:
+            self.random_seed_generator = MathExpr(solver_params["random_seed"])
 
         # initialize solver object, options are cthyb
         if self.general_params['solver_type'] == 'cthyb':
@@ -336,11 +341,16 @@ class SolverStructure:
     # solver-specific solve() command
     # ********************************************************************
 
-    def solve(self):
+    def solve(self, **kwargs):
         r'''
         solve impurity problem with current solver
         '''
 
+        if self.random_seed_generator is None:
+            random_seed = {}
+        else:
+            random_seed = { "random_seed": int(self.random_seed_generator(it=kwargs["it"], rank=mpi.rank)) }
+
         if self.general_params['solver_type'] == 'cthyb':
 
             if self.general_params['cthyb_delta_interface']:
@@ -387,7 +397,7 @@ class SolverStructure:
 
             # Solve the impurity problem for icrsh shell
             # *************************************
-            self.triqs_solver.solve(h_int=self.h_int, **self.solver_params)
+            self.triqs_solver.solve(h_int=self.h_int, **{ **self.solver_params, **random_seed })
             # *************************************
 
             # call postprocessing
@@ -403,7 +413,7 @@ class SolverStructure:
 
             # Solve the impurity problem for icrsh shell
             # *************************************
-            self.triqs_solver.solve(h_int=self.h_int, **self.solver_params)
+            self.triqs_solver.solve(h_int=self.h_int, **{ **self.solver_params, **random_seed })
             # *************************************
 
             # call postprocessing
@@ -577,7 +587,7 @@ class SolverStructure:
 
             # Solve the impurity problem for icrsh shell
             # *************************************
-            self.triqs_solver.solve(h_int=self.h_int, **self.solver_params)
+            self.triqs_solver.solve(h_int=self.h_int, **{ **self.solver_params, **random_seed })
             # *************************************
 
             # call postprocessing
@@ -594,7 +604,7 @@ class SolverStructure:
 
             # Solve the impurity problem for icrsh shell
             # *************************************
-            self.triqs_solver.solve(h_int=self.h_int, **self.solver_params)
+            self.triqs_solver.solve(h_int=self.h_int, **{ **self.solver_params, **random_seed })
             # *************************************
 
             # call postprocessing
@@ -701,7 +711,7 @@ class SolverStructure:
                                       )
 
         def _interface_hartree_dc(hartree_instance, general_params, advanced_params, icrsh):
-            """ Modifies in-place class attributes to infercace with options in solid_dmft 
+            """ Modifies in-place class attributes to infercace with options in solid_dmft
                 for the moment supports only DC-relevant parameters
 
             Parameters

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/main.py

@@ -108,8 +108,8 @@ def main(argv=sys.argv):
             # Copies h5 archive and config file to subfolder if are not there
             for file in (general_params['seedname']+'.h5',
                          general_params['config_file']):
-                if not os.path.isfile(general_params['jobname']+'/'+file):
-                    shutil.copyfile(file, general_params['jobname']+'/'+file)
+                if not os.path.isfile(general_params['jobname']+'/'+os.path.basename(file)):
+                    shutil.copyfile(file, general_params['jobname']+'/'+os.path.basename(file))
         mpi.barrier()
 
         # Runs dmft_cycle

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/postprocessing/plot_correlated_bands.py

@@ -178,8 +178,6 @@ def _sigma_from_dmft(n_orb, orbital_order, with_sigma, spin, orbital_order_dmft=
     def interpolate_sigma(w_mesh, w_mesh_dmft, orb1, orb2): return np.interp(w_mesh, w_mesh_dmft, sigma_mat[:, orb1, orb2])
 
     for ct1, ct2 in itertools.product(range(n_orb), range(n_orb)):
-        if ct1 != ct2 and not SOC:
-            continue
         sigma_interpolated[ct1, ct2] = interpolate_sigma(w_mesh, w_mesh_dmft, ct1, ct2)
 
     return sigma_interpolated, mu_dmft, freq_dict
@@ -481,7 +479,7 @@ def get_kx_ky_FS(lower_right, upper_left, Z, tb, select=None, N_kxy=10, kz=0.0,
 
     sheet_ct = 0
     for sheet in contours.keys():
-        for sec_per_sheet in range(np.shape(contours[sheet])[0]):
+        for sec_per_sheet in range(len(contours[sheet])):
             # once on 2D cubic mesh
             FS_kx_ky[sheet_ct] = np.vstack([_fract_ind_to_val(kx, contours[sheet][sec_per_sheet][:, 0]),
                                             _fract_ind_to_val(ky, contours[sheet][sec_per_sheet][:, 1]),
@@ -507,7 +505,7 @@ def get_kx_ky_FS(lower_right, upper_left, Z, tb, select=None, N_kxy=10, kz=0.0,
 def _setup_plot_bands(ax, special_k, k_points_labels, freq_dict):
 
     ax.axhline(y=0, c='gray', ls='--', lw=0.8, zorder=0)
-    ax.set_ylabel(r'$\omega - \mu$ (eV)')
+    ax.set_ylabel(r'$\epsilon - \mu$ (eV)')
 #     ax.set_ylim(*freq_dict['window'])
     for ik in special_k:
         ax.axvline(x=ik, linewidth=0.7, color='k', zorder=0.5)
@@ -549,8 +547,10 @@ def plot_bands(fig, ax, alatt_k_w, tb_data, freq_dict, n_orb, tb=True, alatt=Fal
 
             graph = ax.pcolormesh(kw_x, kw_y, alatt_k_w.T, cmap=plot_dict['colorscheme_alatt'],
                                   norm=Normalize(vmin=vmin, vmax=vmax), shading='gouraud')
-            colorbar = plt.colorbar(graph)
-            colorbar.set_label(r'$A(k, \omega)$')
+
+            if 'colorbar' not in plot_dict or plot_dict['colorbar']:
+                colorbar = plt.colorbar(graph)
+                colorbar.set_label(r'$A(k, \omega)$')
 
     if tb:
         # if projection is requested, _get_tb_bands() ran already
@@ -589,7 +589,7 @@ def plot_dos(fig, ax, alatt_k_w, tb_data, freq_dict, tb=False, alatt=True, label
                 alatt_k_w.shape[0], label=label, color=color)
 
     ax.axvline(x=0, c='gray', ls='--', zorder=0)
-    ax.set_xlabel(r'$\omega - \mu$ (eV)')
+    ax.set_xlabel(r'$\epsilon - \mu$ (eV)')
     ax.set_ylabel(r'A($\omega$)')
 
     ax.set_xlim(*freq_dict['window'])
@@ -629,8 +629,10 @@ def plot_kslice(fig, ax, alatt_k_w, tb_data, freq_dict, n_orb, tb_dict, tb=True,
                                       cmap=plot_dict['colorscheme_kslice'],
                                       norm=Normalize(vmin=vmin, vmax=vmax),
                                       shading='gouraud')
-                #colorbar = plt.colorbar(graph)
-                #colorbar.set_label(r'$A(k, 0$)')
+
+            if 'colorbar' not in plot_dict or plot_dict['colorbar']:
+                colorbar = plt.colorbar(graph)
+                colorbar.set_label(r'$A(k, 0$)')
 
     if tb:
         FS_kx_ky, band_char = get_tb_kslice(tb_data['tb'], tb_data['mu_tb'], **tb_dict)
@@ -861,6 +863,7 @@ def get_dmft_bands(n_orb, w90_path, w90_seed, mu_tb, add_spin=False, add_lambda=
             delta_sigma, mu_dmft, freq_dict = _sigma_from_dmft(n_orb, orbital_order_to, with_sigma, **specs)
             mu = mu_dmft + mu_shift
 
+        freq_dict['sigma_upfolded'] = delta_sigma
         if add_mu_tb:
             print('Adding mu_tb to DMFT μ; assuming DMFT was run with subtracted dft μ.')
             mu += mu_tb

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/read_config.py

@@ -147,7 +147,9 @@ sigma_mix : float, optional, default=1.0
             careful: Sigma mixing can break orbital symmetries, use G0 mixing
             mixing sigma with previous iteration sigma for better convergency. 1.0 means no mixing
 g0_mix : float, optional, default=1.0
-            mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing
+            Mixing the weiss field G0 with previous iteration G0 for better convergency. 1.0 means no mixing.
+            Setting g0_mix to 0.0 with linear mixing can be used for statistic sampling when
+            restarting a calculation
 g0_mix_type : string, optional, default='linear'
             which type of mixing is used. Possible values are:
             linear: linear mixing
@@ -279,9 +281,12 @@ fit_min_w : float, optional
             start matsubara frequency to start with
 fit_max_w : float, optional
             highest matsubara frequency to fit
-random_seed : int, optional default by triqs
+random_seed : str, optional default by triqs
             if specified the int will be used for random seeds! Careful, this will give the same random
             numbers on all mpi ranks
+            You can also pass a string that will convert the keywords it or rank on runtime, e.g.
+            34788 * it + 928374 * rank will convert each iteration the variables it and rank for the random
+            seed
 legendre_fit : bool, optional default= False
             filter noise of G(tau) with G_l, cutoff is taken from n_l
 loc_n_min : int, optional
@@ -549,11 +554,11 @@ PROPERTIES_PARAMS = {'general': {'seedname': {'used': True},
                                                'default': False},
 
                                  'sigma_mix': {'converter': float,
-                                               'valid for': lambda x, params: x > 0 and (np.isclose(params['general']['g0_mix'], 1)
+                                               'valid for': lambda x, params: x >= 0 and (np.isclose(params['general']['g0_mix'], 1)
                                                                                          or np.isclose(x, 1)),
                                                'used': True, 'default': 1.0},
 
-                                 'g0_mix': {'converter': float, 'valid for': lambda x, _: x > 0,
+                                 'g0_mix': {'converter': float, 'valid for': lambda x, _: x >= 0,
                                                'used': True, 'default': 1.0},
 
                                  'g0_mix_type': {'valid for': lambda x, _: x in ('linear', 'broyden'),
@@ -731,7 +736,7 @@ PROPERTIES_PARAMS = {'general': {'seedname': {'used': True},
                                 'move_shift': {'converter': BOOL_PARSER, 'default': False,
                                                 'used': lambda params: params['general']['solver_type'] in ['cthyb']},
 
-                                'random_seed': {'converter': int, 'default': None,
+                                'random_seed': {'converter': str, 'default': None,
                                                 'used': lambda params: params['general']['solver_type'] in ['cthyb', 'ctint', 'ctseg']},
 
                                 'perform_tail_fit': {'converter': BOOL_PARSER,

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft/version.py

@@ -22,12 +22,12 @@
 #
 ################################################################################
 
-version = "3.2.1"
-triqs_hash = "90c8f8c257be434bc4560f4bbc518905c4d226ea"
-solid_dmft_hash = ""
+version = "3.2.2"
+triqs_hash = "8216931d15230ad4ffd4acba3db651046c040d99"
+solid_dmft_hash = "90f23ef5222ddd232855e5a8d3440b8008359e65"
 
 def show_version():
   print("\nYou are using solid_dmft version %s\n"%version)
 
 def show_git_hash():
-  print("\nYou are using solid_dmft git hash %s based on triqs git hash %s\n"%("", triqs_hash))
+  print("\nYou are using solid_dmft git hash %s based on triqs git hash %s\n"%("90f23ef5222ddd232855e5a8d3440b8008359e65", triqs_hash))

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
-Name: solid-dmft
-Version: 3.2.1
+Name: solid_dmft
+Version: 3.2.2
 Summary: solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library
 Author-email: Alexander Hampel <ahampel@flatironinstitute.org>
 Project-URL: Homepage, https://triqs.github.io/solid_dmft
@@ -17,8 +17,6 @@ License-File: COPYING.txt
 Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: pytest
-Requires-Dist: scikit-image
-Requires-Dist: argparse
 
 ![logo_soliDMFT](https://raw.githubusercontent.com/triqs/solid_dmft/unstable/doc/logos/logo_solid_dmft.png)
 

{solid_dmft-3.2.1 → solid_dmft-3.2.2}/python/solid_dmft.egg-info/SOURCES.txt

@@ -28,6 +28,7 @@ python/solid_dmft/dmft_tools/initial_self_energies.py
 python/solid_dmft/dmft_tools/interaction_hamiltonian.py
 python/solid_dmft/dmft_tools/legendre_filter.py
 python/solid_dmft/dmft_tools/manipulate_chemical_potential.py
+python/solid_dmft/dmft_tools/matheval.py
 python/solid_dmft/dmft_tools/observables.py
 python/solid_dmft/dmft_tools/results_to_archive.py
 python/solid_dmft/dmft_tools/solver.py

solid_dmft-3.2.2/python/solid_dmft.egg-info/requires.txt

@@ -0,0 +1,3 @@
+numpy
+scipy
+pytest

solid_dmft-3.2.1/python/solid_dmft.egg-info/requires.txt

@@ -1,5 +0,0 @@
-numpy
-scipy
-pytest
-scikit-image
-argparse