quant-met 0.0.24__tar.gz → 0.0.25__tar.gz

{quant_met-0.0.24 → quant_met-0.0.25}/CHANGELOG.rst

@@ -2,6 +2,17 @@
 ..
 .. SPDX-License-Identifier: MIT
 
+
+.. _changelog-0.0.25:
+
+0.0.25 — 2025-03-21
+-------------------
+
+Fixed
+^^^^^
+
+- Fix calculation of crit temp for V=0 for dressed Graphene
+
 .. _changelog-0.0.24:
 
 0.0.24 — 2025-03-13

{quant_met-0.0.24 → quant_met-0.0.25}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.24
+Version: 0.0.25
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt

{quant_met-0.0.24 → quant_met-0.0.25}/docs/source/example_input_T_C.yaml

@@ -4,12 +4,12 @@
 
 model:
   name: DressedGraphene
-  hopping_gr: 1
-  hopping_x: 0
-  hopping_x_gr_a: 1.3
+  hopping_gr: 1.0
+  hopping_x: 0.0
+  hopping_x_gr_a: 0.0
   chemical_potential: 0.0
-  hubbard_int_orbital_basis: [0.01, 0.01, 0.01]
-  lattice_constant: 3
+  hubbard_int_orbital_basis: [1.0, 1.0, 1.0]
+  lattice_constant: 1.73205080757
 
 control:
   calculation: crit-temp

{quant_met-0.0.24 → quant_met-0.0.25}/docs/source/example_input_scf.yaml

@@ -6,10 +6,10 @@ model:
   name: DressedGraphene
   hopping_gr: 1
   hopping_x: 0
-  hopping_x_gr_a: 1
+  hopping_x_gr_a: 0.0
   chemical_potential: 0.0
   hubbard_int_orbital_basis: [0.1 , 0.1, 0.1]
-  lattice_constant: 3
+  lattice_constant: 1.73205080757
   q: [0.0, 0.0]
   beta: 100
 
@@ -17,8 +17,8 @@ control:
   calculation: scf
   prefix: test
   outdir: test/
-  conv_treshold: 1e-1
-  max_iter: 1000
+  conv_treshold: 1e-2
+  max_iter: 2000
   calculate_additional: true
 
 k_points:

{quant_met-0.0.24 → quant_met-0.0.25}/pyproject.toml

@@ -4,7 +4,7 @@
 
 [project]
 name = "quant-met"
-version = "0.0.24"
+version = "0.0.25"
 description = "Calculate superconductivity in flat-band systems."
 authors = [{name="Tjark Sievers", email="tsievers@physnet.uni-hamburg.de"}]
 readme = "README.md"

{quant_met-0.0.24 → quant_met-0.0.25}/src/quant_met/mean_field/hamiltonians/base_hamiltonian.py

@@ -390,18 +390,16 @@ class BaseHamiltonian(Generic[GenericParameters], ABC):
             New pairing gap in orbital basis, adjusted to remove global phase.
         """
         number_of_bands = len(delta)
-
-        result_matrix = np.zeros((2 * number_of_bands, 2 * number_of_bands), dtype=np.complex128)
-        for k_index in range(len(k)):
-            nf = np.eye(2 * number_of_bands, 2 * number_of_bands, dtype=np.complex128) * (
-                fermi_dirac(bdg_energies[k_index], beta)
-            )
-            result_matrix += bdg_wavefunctions[k_index].conj().T @ nf @ bdg_wavefunctions[k_index]
-
         for i in range(number_of_bands):
-            delta[i] = (
-                -hubbard_int_orbital_basis[i] * result_matrix[i, i + number_of_bands] / len(k)
-            )
+            sum_tmp = 0
+            for j in range(2 * number_of_bands):
+                for k_index in range(len(k)):
+                    sum_tmp += (
+                        np.conjugate(bdg_wavefunctions[k_index, i, j])
+                        * bdg_wavefunctions[k_index, i + number_of_bands, j]
+                        * fermi_dirac(bdg_energies[k_index, j].item(), beta)
+                    )
+            delta[i] = (-hubbard_int_orbital_basis[i] * sum_tmp / len(k)).conjugate()
 
         delta_without_phase: npt.NDArray[np.complexfloating] = delta * np.exp(
             -1j * np.angle(delta[np.argmax(np.abs(delta))])

{quant_met-0.0.24 → quant_met-0.0.25}/src/quant_met/mean_field/search_crit_temp.py

@@ -40,27 +40,28 @@ def _get_bounds(
     while (found_zero_gap and found_nonzero_gap) is False and iterations < 100:
         logger.info("Trying temperature: %s", temp)
         data_dict = gap_for_temp_partial(temp)
+        logger.info("Result: %s", data_dict)
         if data_dict is not None:
             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):
+            if np.allclose(gap, 0, rtol=0, atol=0.10 * np.max(np.abs(zero_temperature_gap))):
                 logger.info("Found temperature with zero gap.")
                 zero_gap_temp = temp
                 found_zero_gap = True
                 temp = 0.5 * temp
-            elif np.allclose(gap, zero_temperature_gap, atol=np.min(np.abs(zero_temperature_gap))):
+            elif np.allclose(
+                gap, zero_temperature_gap, atol=0.10 * np.max(np.abs(zero_temperature_gap))
+            ):
                 logger.info("Found temperature with nonzero gap.")
                 nonzero_gap_temp = temp
                 found_nonzero_gap = True
                 temp = 2 * temp
             elif direction == "down":
-                logger.info(
-                    "Gap is neither zero nor equal to the nonzero gap. Reducing temperature."
-                )
+                logger.info("Gap is neither zero nor equal to the zero gap. Reducing temperature.")
                 temp = 0.5 * temp
             else:
                 logger.info(
-                    "Gap is neither zero nor equal to the nonzero gap. Increasing temperature."
+                    "Gap is neither zero nor equal to the zero gap. Increasing temperature."
                 )
                 temp = 2 * temp
         elif direction == "down":
@@ -164,7 +165,7 @@ def search_crit_temp(
 ) -> tuple[pd.DataFrame, list[float], matplotlib.figure.Figure]:  # pragma: no cover
     """Search for critical temperature."""
     logger.info("Start search for bounds for T_C")
-    temp = 1 / h.beta if not np.isinf(h.beta) else 0.25 * h.hubbard_int_orbital_basis[0]
+    temp = 1 / h.beta if not np.isinf(h.beta) else 10 * h.hubbard_int_orbital_basis[0]
 
     delta_vs_temp_list = []
     critical_temp_list = []
@@ -176,6 +177,7 @@ def search_crit_temp(
     logger.info("Calculating zero temperature gap")
     data_dict = gap_for_temp_partial(0)
     assert data_dict is not None
+    logger.info("Result: %s", data_dict)
 
     zero_temperature_gap = np.array(
         [data_dict[key] for key in data_dict if key.startswith("delta")]