quant-met 0.0.13__py3-none-any.whl → 0.0.15__py3-none-any.whl

quant_met/cli/crit_temp.py

@@ -44,12 +44,17 @@ def crit_temp(parameters: Parameters) -> None:
     logger.info("Search for T_C completed successfully.")
     logger.info("Obtained T_Cs: %s", critical_temperatures)
 
-    fit_fig.savefig(result_path / f"{parameters.control.prefix}_T_C_fit.pdf", bbox_inches="tight")
+    fit_fig.savefig(
+        result_path / f"{parameters.control.prefix}_critical_temperatures_fit.pdf",
+        bbox_inches="tight",
+    )
 
-    result_file = result_path / f"{parameters.control.prefix}.hdf5"
+    result_file = result_path / f"{parameters.control.prefix}_critical_temperatures.hdf5"
     delta_vs_temp.to_hdf(result_file, key="delta_vs_temp")
     with h5py.File(result_file, mode="a") as file:
         for orbital, crit_temp_orbital in enumerate(critical_temperatures):
             file.attrs[f"T_C_{orbital}"] = crit_temp_orbital
+    hamiltonian_file = result_path / f"{parameters.control.prefix}_sample_hamiltonian.hdf5"
+    h.save(hamiltonian_file)
 
     logger.info("Results saved to %s", result_file)

quant_met/mean_field/search_crit_temp.py

@@ -26,14 +26,16 @@ logger = logging.getLogger(__name__)
 
 
 def _get_bounds(
-    temp: float,
+    initial_temp: float,
     gap_for_temp_partial: partial[dict[str, Any] | None],
     zero_temperature_gap: npt.NDArray[np.complex64],
 ) -> tuple[list[dict[str, Any]], float, float]:  # pragma: no cover
     delta_vs_temp_list = []
-    zero_gap_temp = nonzero_gap_temp = temp
+    zero_gap_temp = nonzero_gap_temp = 0.0
     found_zero_gap = False
     found_nonzero_gap = False
+    temp = initial_temp
+    direction = "down"
     iterations = 0
     while (found_zero_gap and found_nonzero_gap) is False and iterations < 100:
         logger.info("Trying temperature: %s", temp)
@@ -42,19 +44,41 @@ def _get_bounds(
             delta_vs_temp_list.append(data_dict)
             gap = np.array([data_dict[key] for key in data_dict if key.startswith("delta")])
             if np.allclose(gap, 0):
-                zero_gap_temp = temp
-                temp = 0.5 * temp
                 logger.info("Found temperature with zero gap.")
+                zero_gap_temp = temp
                 found_zero_gap = True
-            elif np.allclose(gap, zero_temperature_gap):
-                nonzero_gap_temp = temp
-                temp = 2 * temp
+                temp = 0.5 * temp
+            elif np.allclose(gap, zero_temperature_gap, atol=np.min(np.abs(zero_temperature_gap))):
                 logger.info("Found temperature with nonzero gap.")
+                nonzero_gap_temp = temp
                 found_nonzero_gap = True
-            else:
+                temp = 2 * temp
+            elif direction == "down":
+                logger.info(
+                    "Gap is neither zero nor equal to the nonzero gap. Reducing temperature."
+                )
                 temp = 0.5 * temp
-        else:
+            else:
+                logger.info(
+                    "Gap is neither zero nor equal to the nonzero gap. Increasing temperature."
+                )
+                temp = 2 * temp
+        elif direction == "down":
+            logger.info("No data found for temperature %s. Reducing temperature.", temp)
             temp = 0.5 * temp
+        else:
+            logger.info("No data found for temperature %s. Increasing temperature.", temp)
+            temp = 2 * temp
+
+        if found_zero_gap and direction == "up" and not found_nonzero_gap:
+            logger.info("Switching direction to decrease temperature.")
+            temp = initial_temp / 2
+            direction = "down"
+        if found_nonzero_gap and direction == "down" and not found_zero_gap:
+            logger.info("Switching direction to increase temperature.")
+            temp = 2 * initial_temp
+            direction = "up"
+
         iterations += 1
     return delta_vs_temp_list, zero_gap_temp, nonzero_gap_temp
 
@@ -148,10 +172,10 @@ def search_crit_temp(
         _gap_for_temp, h=h, k_space_grid=k_space_grid, epsilon=epsilon, max_iter=max_iter
     )
 
+    logger.info("Calculating zero temperature gap")
     data_dict = gap_for_temp_partial(0)
     assert data_dict is not None
 
-    logger.info("Calculating zero temperature gap")
     zero_temperature_gap = np.array(
         [data_dict[key] for key in data_dict if key.startswith("delta")]
     )

{quant_met-0.0.13.dist-info → quant_met-0.0.15.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.13
+Version: 0.0.15
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers

{quant_met-0.0.13.dist-info → quant_met-0.0.15.dist-info}/RECORD

@@ -1,7 +1,7 @@
 quant_met/__init__.py,sha256=ZO1UFz1awUYTI7B9ZkBwucvDz7GMGXnLLUGnEwLBhkc,155
 quant_met/cli/__init__.py,sha256=nGFXhK8zWyEKQtsQTyJWfEOLFOHTCjZnfEcrVb2dARc,254
 quant_met/cli/_utils.py,sha256=n_aP8_4sZXgPwBxngDcKozfdgYJL6VTwOn9qFLKrnzY,941
-quant_met/cli/crit_temp.py,sha256=hmPIvRD83ysvFOyMaUFZfv1IBy81ghV-7MluGx_Nv1Q,1843
+quant_met/cli/crit_temp.py,sha256=t9sPZKORl6dpa1UNAOMH2gDmeQxf80iFH7p_L3FI5q8,2027
 quant_met/cli/main.py,sha256=lVAPGPUZtzyX6QKPEFYyDKFWYhQ30dMXjOEq5VdTa7I,1871
 quant_met/cli/scf.py,sha256=wHilJRBk7_8nOheJpGk1ZeBOWu4UF9oDVI4SjHptQgY,1464
 quant_met/geometry/__init__.py,sha256=5BLliTnMzlzPrjzmphQ_EpTE6f6dF-uXgQU_Qj8sBoI,592
@@ -19,7 +19,7 @@ quant_met/mean_field/hamiltonians/one_band_tight_binding.py,sha256=SXHPoVd_zyevN
 quant_met/mean_field/hamiltonians/three_band_tight_binding.py,sha256=MuOxUTPPBENjKBotPVQH-8343y4dv73jtZXo-w8mJsA,3282
 quant_met/mean_field/hamiltonians/two_band_tight_binding.py,sha256=Vk01wY1UP4V1yYHZ9RmlbB0cybPJjGlrBUkR8d3o3j8,2852
 quant_met/mean_field/quantum_metric.py,sha256=2yRu2bfgMxgPcVqasmqfgUy8-O7gXJwJI7ziuvIShXU,2580
-quant_met/mean_field/search_crit_temp.py,sha256=zgAvkwNrH0PsjDnhRt8oRqy372yA_Z2g33BYDfqwv7U,7622
+quant_met/mean_field/search_crit_temp.py,sha256=3vf9qjB3t3xnn8VpJ9efZ2XrdLTpOpG6nLSEsulN0KU,8745
 quant_met/mean_field/self_consistency.py,sha256=uk80FK7b1VVsFcUreGih11EMGXs45pkZ567g0bTNYwU,3140
 quant_met/mean_field/superfluid_weight.py,sha256=0T_vkJB9AvjeaPG_y5h_3ZHh-0MCefeXnaPOn-hYjKw,4127
 quant_met/parameters/__init__.py,sha256=Urw9tGQkHgNogcqheIVoZYLka9Wao5FdwbvUK3-5qGw,1007
@@ -28,9 +28,9 @@ quant_met/parameters/main.py,sha256=hGcJvRixkXuUk9MytAs0S1L2VvcJlT8qVG1g7NZOjlE,
 quant_met/plotting/__init__.py,sha256=HEt2KKhUOR1he2cKL9GLfGfqN87Q6jl_AKylGC20U4g,544
 quant_met/plotting/plotting.py,sha256=ueFKhGK2mo-_JKifhRlgT6WDuEbKSMwDaTNnl70tCZQ,6583
 quant_met/utils.py,sha256=JG_tShSL1JIi-Fn-N6mVD6J0sl7Egf-zuHnOSEKu7VA,1666
-quant_met-0.0.13.dist-info/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.0.13.dist-info/LICENSES/MIT.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.0.13.dist-info/METADATA,sha256=K-nUsnfgsboAGyWMRjur35KHn36RezKca_viaJPMQIg,2097
-quant_met-0.0.13.dist-info/WHEEL,sha256=Nq82e9rUAnEjt98J6MlVmMCZb-t9cYE2Ir1kpBmnWfs,88
-quant_met-0.0.13.dist-info/entry_points.txt,sha256=fuVnEk5wiqPMEhn-Cc7q0Hdk2s_OniOn0zfdFPicH4Y,47
-quant_met-0.0.13.dist-info/RECORD,,
+quant_met-0.0.15.dist-info/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.0.15.dist-info/LICENSES/MIT.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.0.15.dist-info/METADATA,sha256=72N8ib9JLU7WPuIFzVOBzUVkwIqh2kJcI43abg6Hego,2097
+quant_met-0.0.15.dist-info/WHEEL,sha256=Nq82e9rUAnEjt98J6MlVmMCZb-t9cYE2Ir1kpBmnWfs,88
+quant_met-0.0.15.dist-info/entry_points.txt,sha256=fuVnEk5wiqPMEhn-Cc7q0Hdk2s_OniOn0zfdFPicH4Y,47
+quant_met-0.0.15.dist-info/RECORD,,