quant-met 0.0.13__tar.gz → 0.0.14__tar.gz

{quant_met-0.0.13 → quant_met-0.0.14}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.13
+Version: 0.0.14
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers

{quant_met-0.0.13 → quant_met-0.0.14}/pyproject.toml

@@ -8,7 +8,7 @@ requires-python = ">=3.11,<3.13"
 
 [tool.poetry]
 name = "quant-met"
-version = "0.0.13"
+version = "0.0.14"
 description = "Calculate superconductivity in flat-band systems."
 authors = ["Tjark Sievers <tsievers@physnet.uni-hamburg.de>"]
 homepage = "https://quant-met.tjarksievers.de"

{quant_met-0.0.13 → quant_met-0.0.14}/src/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-0.0.13 → quant_met-0.0.14}/src/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)
@@ -51,10 +53,28 @@ def _get_bounds(
                 temp = 2 * temp
                 logger.info("Found temperature with nonzero gap.")
                 found_nonzero_gap = True
-            else:
+            elif direction == "down":
+                logger.info(
+                    "Gap is neither zero nor equal to the nonzero gap. Reducing temperature."
+                )
                 temp = 0.5 * temp
+            else:
+                logger.info(
+                    "Gap is neither zero nor equal to the nonzero gap. Increasing temperature."
+                )
+                temp = 2 * temp
         else:
-            temp = 0.5 * temp
+            logger.info("No data found for temperature %s. Reducing temperature.", temp)
+            temp = 0.7 * temp
+        if found_zero_gap and not found_nonzero_gap and temp > initial_temp:
+            logger.info("Switching direction to decrease temperature.")
+            temp = initial_temp / 2
+            direction = "down"
+        if found_nonzero_gap and not found_zero_gap and temp < initial_temp:
+            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 +168,10 @@ 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")]
     )