quant-met 0.0.24__py3-none-any.whl → 0.0.26__py3-none-any.whl

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/mean_field/hamiltonians/dressed_graphene.py

@@ -48,13 +48,9 @@ class DressedGraphene(BaseHamiltonian[DressedGrapheneParameters]):
 
         h = np.zeros((k.shape[0], self.number_of_bands, self.number_of_bands), dtype=np.complex128)
 
-        h[:, 0, 1] = (
-            -t_gr
-            * np.exp(2j * k[:, 1] * a)
-            * (
-                np.exp(1j * k[:, 1] * a / np.sqrt(3))
-                + 2 * np.exp(-0.5j * a / np.sqrt(3) * k[:, 1]) * (np.cos(0.5 * a * k[:, 0]))
-            )
+        h[:, 0, 1] = -t_gr * (
+            np.exp(1j * k[:, 1] * a / np.sqrt(3))
+            + 2 * np.exp(-0.5j * a / np.sqrt(3) * k[:, 1]) * (np.cos(0.5 * a * k[:, 0]))
         )
 
         h[:, 1, 0] = h[:, 0, 1].conjugate()

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")]

{quant_met-0.0.24.dist-info → quant_met-0.0.26.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.24
+Version: 0.0.26
 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.dist-info → quant_met-0.0.26.dist-info}/RECORD

@@ -16,11 +16,11 @@ quant_met/geometry/graphene.py,sha256=ZLE55wV1E-jRCkGxW66pca2y5VWaNtMmXiXi-HB6bg
 quant_met/geometry/square.py,sha256=17XZH79lK9TeeDtXiBBa8rd2d9kv5yt2S9F6te0YZPU,1565
 quant_met/mean_field/__init__.py,sha256=Unweog9Tst1NxUMQ4X1OYiUQtyxI2ho-OQoCaekoMFk,597
 quant_met/mean_field/_utils.py,sha256=7hr0DDSdIqjft5Jjluvbw_HGoNLWgYJTxyuPJJvhBnc,356
-quant_met/mean_field/search_crit_temp.py,sha256=Z9te3O7zsyBGLRrPjmNA85vxHOfBfIQ7svdDVFEJedg,8782
+quant_met/mean_field/search_crit_temp.py,sha256=-A1ZegUOQXxh_SwmQeqMZCptnSLWuxDJsjdZK9XK-zE,8917
 quant_met/mean_field/self_consistency.py,sha256=YY_zhCurxOK3RLkK-Hglfkx33uhsvqpoAKOP4FuPdfo,3371
 quant_met/mean_field/hamiltonians/__init__.py,sha256=r-8TaLqRnRbAro-TMIyxzCCZHwVqyKrausODpQJb2tw,681
-quant_met/mean_field/hamiltonians/base_hamiltonian.py,sha256=Qd1V5PAEPCxoKYRVfh11og6ZzrdMtH5hDn2GyRelFNE,29422
-quant_met/mean_field/hamiltonians/dressed_graphene.py,sha256=iPQshQqvtWf-NbeSdn8VbtuSU1g7maKUjFPfoji8zwk,4135
+quant_met/mean_field/hamiltonians/base_hamiltonian.py,sha256=0qRfSpiE5jybv4GmBGmuNKFl1fkE4fzXG15II1IyIu8,29374
+quant_met/mean_field/hamiltonians/dressed_graphene.py,sha256=Q5LiA3rgK88ZZV1V7JflgjlkEpve7uNZFzFCIoQND-w,4048
 quant_met/mean_field/hamiltonians/graphene.py,sha256=sa3H8jVq9Fkc_qcz5gJTCMgN8YD3N18JWLRBImhLyxo,3276
 quant_met/mean_field/hamiltonians/one_band_tight_binding.py,sha256=DZXaD95yWv1VZSMqgxkqEZv3PGihNGy7PuqupnN75ew,2512
 quant_met/mean_field/hamiltonians/three_band_tight_binding.py,sha256=g8XNImzCn_6CRYKDYI6sy3q6_TBYUDxDmQZ-AqenXTE,3295
@@ -30,8 +30,8 @@ quant_met/parameters/hamiltonians.py,sha256=PiWVV-miCdT4Z9GWloDVvIU_1QpRHHV-zVOg
 quant_met/parameters/main.py,sha256=QP7Z24-QePMcy6txujqxbx5ztQTdC67m6elNsJtGtXQ,2325
 quant_met/plotting/__init__.py,sha256=IDgV6juJ0VfcJHppD-vnPH6w8wVuAC35eSeLxKzqyBc,523
 quant_met/plotting/plotting.py,sha256=4ZYclWJH3hlE8S7b7bL_JJlP3CKaCGcVzdIsqolCAaM,6592
-quant_met-0.0.24.dist-info/METADATA,sha256=39K98j0y8EPTNQDt7unKVyD4ibrIeTkDQExEkVJvZCU,1978
-quant_met-0.0.24.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-quant_met-0.0.24.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
-quant_met-0.0.24.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.0.24.dist-info/RECORD,,
+quant_met-0.0.26.dist-info/METADATA,sha256=rYIEO8Po6rucwi13B3pfOyZJgP4mso81gOfjYJYuosk,1978
+quant_met-0.0.26.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+quant_met-0.0.26.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
+quant_met-0.0.26.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.0.26.dist-info/RECORD,,