quant-met 0.1.1__py3-none-any.whl → 0.1.3__py3-none-any.whl

quant_met/bdg/bdg_hamiltonian.py

@@ -9,7 +9,7 @@ def bdg_hamiltonian(
     hamiltonian: sisl.Hamiltonian,
     k: npt.NDArray[np.floating],
     delta_orbital_basis: npt.NDArray[np.complexfloating],
-    q: npt.NDArray[np.floating] | None = None,
+    q: npt.NDArray[np.floating],
 ) -> npt.NDArray[np.complexfloating]:
     """
     Construct the BdG Hamiltonian at momentum k.
@@ -34,9 +34,6 @@ def bdg_hamiltonian(
     n_k_points = k.shape[0]
     n_orbitals = hamiltonian.no
 
-    if q is None:
-        q = np.zeros(3)
-
     h_bdg = np.zeros((n_k_points, 2 * n_orbitals, 2 * n_orbitals), dtype=np.complex128)
 
     for i, kpt in enumerate(k):
@@ -58,7 +55,7 @@ def diagonalize_bdg(
     hamiltonian: sisl.Hamiltonian,
     kgrid: sisl.MonkhorstPack,
     delta_orbital_basis: np.ndarray,
-    q: npt.NDArray[np.floating] | None,
+    q: npt.NDArray[np.floating],
 ) -> tuple[npt.NDArray[np.float64], npt.NDArray[np.complex128]]:
     """Diagonalizes the BdG Hamiltonian.
 

quant_met/bdg/gap_equation.py

@@ -14,7 +14,7 @@ def gap_equation(  # noqa: PLR0913
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     delta_orbital_basis: npt.NDArray[np.complex128],
     kgrid: sisl.MonkhorstPack,
-    q: npt.NDArray[np.float64] | None,
+    q: npt.NDArray[np.float64],
 ) -> npt.NDArray[np.complexfloating]:
     """Gap equation.
 

quant_met/bdg/superfluid_weight.py

@@ -24,7 +24,9 @@ def calculate_superfluid_weight(
                 k_tuple = tuple(k_point)
 
                 # Solve BdG problem
-                bdg_h = bdg_hamiltonian(hamiltonian, k_point, delta_orbital_basis)
+                bdg_h = bdg_hamiltonian(
+                    hamiltonian, k_point, delta_orbital_basis, q=np.array([0.0, 0.0, 0.0])
+                )
                 energies, wavefuncs = np.linalg.eigh(bdg_h)
 
                 # Cache coefficient tensor

quant_met/cli/q_analysis.py

@@ -44,7 +44,8 @@ def q_analysis(parameters: Parameters) -> None:
     ) = routines.get_lengths_vs_temp(q_data=q_data, hamiltonian=hamiltonian)
 
     result_file = Path(f"{parameters.control.outdir}/{parameters.control.prefix}_sc_lengths.hdf5")
-    result_file.unlink()
+    if result_file.exists():
+        result_file.unlink()
     lengths_vs_temp.to_hdf(result_file, key="lengths_vs_temp")
     gap_and_current_fig.savefig(
         f"{parameters.control.outdir}/{parameters.control.prefix}_gap_and_current_vs_q.pdf",

quant_met/cli/q_loop.py

@@ -40,10 +40,13 @@ def q_loop(parameters: Parameters) -> None:
         delta_vs_temp, critical_temperatures, fit_fig = routines.search_crit_temp(
             hamiltonian=hamiltonian,
             kgrid=k_grid_obj,
-            hubbard_int_orbital_basis=np.array(parameters.control.crit_temp.hubbard_int_orbital_basis),
+            hubbard_int_orbital_basis=np.array(
+                parameters.control.crit_temp.hubbard_int_orbital_basis
+            ),
             epsilon=parameters.control.crit_temp.conv_treshold,
             max_iter=parameters.control.crit_temp.max_iter,
             n_temp_points=20,
+            q=np.array([0.0, 0.0, 0.0]),
         )
         logger.info("Search for T_C completed successfully.")
         logger.info("Obtained T_Cs: %s", critical_temperatures)

quant_met/parameters/control.py

@@ -25,7 +25,7 @@ class SCF(ControlBase):
     calculation: Literal["scf"]
     beta: float
     calculate_additional: bool = False
-    q: FloatList | None = Field(..., min_length=2, max_length=2)
+    q: FloatList = [0.0, 0.0, 0.0]
 
 
 class CritTemp(ControlBase):
@@ -33,7 +33,7 @@ class CritTemp(ControlBase):
 
     calculation: Literal["crit-temp"]
     n_temp_points: int = 50
-    q: FloatList | None = Field(..., min_length=2, max_length=2)
+    q: FloatList = [0.0, 0.0, 0.0]
 
 
 class QLoop(ControlBase):

quant_met/routines/search_crit_temp.py

@@ -136,9 +136,9 @@ def _gap_for_temp(  # noqa: PLR0913
     kgrid: sisl.MonkhorstPack,
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     epsilon: float,
+    q: npt.NDArray[np.float64],
     max_iter: int = 1000,
     delta_init: npt.NDArray[np.complex128] | None = None,
-    q: npt.NDArray[np.float64] | None = None,
 ) -> dict[str, Any] | None:  # pragma: no cover
     beta = np.inf if temp == 0 else 1 / temp
     try:
@@ -170,7 +170,7 @@ def search_crit_temp(  # noqa: PLR0913
     epsilon: float,
     max_iter: int,
     n_temp_points: int,
-    q: npt.NDArray[np.float64] | None = None,
+    q: npt.NDArray[np.float64],
     beta_init: float | None = None,
 ) -> tuple[pd.DataFrame, list[float], matplotlib.figure.Figure]:  # pragma: no cover
     """Search for critical temperature."""

quant_met/routines/self_consistency.py

@@ -18,9 +18,9 @@ def self_consistency_loop(  # noqa: PLR0913
     beta: float,
     hubbard_int_orbital_basis: npt.NDArray[np.float64],
     epsilon: float,
+    q: npt.NDArray[np.float64],
     max_iter: int = 1000,
     delta_init: npt.NDArray[np.complex128] | None = None,
-    q: npt.NDArray[np.float64] | None = None,
 ) -> ndarray[tuple[int, ...], dtype[complexfloating]]:
     """Self-consistently solves the gap equation for a given Hamiltonian.
 

{quant_met-0.1.1.dist-info → quant_met-0.1.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.1.1
+Version: 0.1.3
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tjarksievers@icloud.com>
 License-File: LICENSE.txt

{quant_met-0.1.1.dist-info → quant_met-0.1.3.dist-info}/RECORD

@@ -1,28 +1,28 @@
 quant_met/__init__.py,sha256=9WVEpcOuJ6ObayeK9u9Vkm2D-iPyb5Olc4PZdLWPORk,186
 quant_met/utils.py,sha256=pr-J_ElUDKxmSdErxsz4Eclvojoejbaup-Fg12QKMVQ,1989
 quant_met/bdg/__init__.py,sha256=RHxvGyCTDeK4vlIm807K9wJkLOI0jGA3ibuq0YRfo74,605
-quant_met/bdg/bdg_hamiltonian.py,sha256=6zKW_a7XVXYk61RFvJjp_av4Gh7KSMqLUV1Ir8iS1sY,2708
-quant_met/bdg/gap_equation.py,sha256=VyGbQxNxjbUkp-NHzGs3-5vejc6CcBfvmtXREWRS3eI,3372
+quant_met/bdg/bdg_hamiltonian.py,sha256=G_BwiCTm1s47Gr_ggT7Oj92zfoOaKQAMrIcZMU4ow_Q,2644
+quant_met/bdg/gap_equation.py,sha256=d1hgrgVyedqmnITpT2OhFnaf-9q659cPwHl_MqNYVA0,3365
 quant_met/bdg/sc_current.py,sha256=fRX4KH1J7IY1T8Oxrpd_0RJd8fvPDNeP3yCg-UwRLpI,1840
-quant_met/bdg/superfluid_weight.py,sha256=rLS6fK41Pt8aXxPL0KNVvK0dMWwYdbZ0eAqBEoGvAQ8,4207
+quant_met/bdg/superfluid_weight.py,sha256=xhd-lb4W24QU7MVay65V5Tl4cO_rkKTUdyM856eG3tg,4274
 quant_met/cli/__init__.py,sha256=11q_R4KoAKZy2EOuUgnAn4GxbS9yyTA6nSjKpDl-UjI,175
 quant_met/cli/crit_temp.py,sha256=l4jPXY07z75FD7xgACrj_C2B3t3xX-yQeWlcnkEGIAA,2179
 quant_met/cli/main.py,sha256=DNgXguBfVpp-pddmN-RKePeO1R2Dsr_b97BKei1MMG0,2074
-quant_met/cli/q_analysis.py,sha256=H-3o-of_xEv3c1uUqtREGKroY-pk8Yu7RWXmLxi0xpU,1986
-quant_met/cli/q_loop.py,sha256=WIwGAqP00zzePPtU3lrN0M4A4OP9miHbiT32omTVW0c,3696
+quant_met/cli/q_analysis.py,sha256=eRp8wxXz828BfanhtgO0vEHgITR1BAIjINWwApuwV80,2019
+quant_met/cli/q_loop.py,sha256=HCAjgRicUceHK8X4h6pTdR_mTIHUHY3b70kOB-TWCns,3767
 quant_met/cli/scf.py,sha256=jpFoIpC0ghf48lK7SfNeTXXADEtyCzv6kzyMvdcBF1Y,3283
 quant_met/parameters/__init__.py,sha256=d1XBoH8siW0fNRz5I8tpI2-JQfiSjadFBcmQANV97Zk,448
-quant_met/parameters/control.py,sha256=ZxtAf35Gnb2LwooazcFrdb1d2b_sipGHIUtF5bZwTIg,1384
+quant_met/parameters/control.py,sha256=65vDrbcUqv8UPzmdDI0yyKAto0UwavAGq5fTTUvfGM8,1324
 quant_met/parameters/main.py,sha256=P0o7f4o2woHNtLEqYJnO7dXdKEX3t_dsCky8-Sr_W88,977
 quant_met/quantum_geometry/__init__.py,sha256=RMD7pNHPFAJuOtUfNiV4XssA1RjL6h1eZBsh76Fc-8Y,185
 quant_met/quantum_geometry/qgt.py,sha256=jdYUxBOeKYYR96Zex2xIVOVCsT11HZ1NVrUBmmjTlLY,1358
 quant_met/routines/__init__.py,sha256=a8xHRD6j4v8lkrwGSzwmj4BHUg2tgTN0Hp0Vpu4863Y,479
 quant_met/routines/analyse_q_data.py,sha256=8q32GBB2ftYgdjWJ1_EpvcNJO9_Fn1kfKSaWLhIAJeY,8409
 quant_met/routines/loop_over_q.py,sha256=3yYhCf_Xo7ziT5Pj4HmLDvvq8crbb7-MdJOjmyluYao,4460
-quant_met/routines/search_crit_temp.py,sha256=phK2pJTibj8sgtxOghEJkurbG4xt2LRq23MTdfwygAE,9598
-quant_met/routines/self_consistency.py,sha256=nb-gRzyEd24kc6ZU2O53ov07Zg3pN6wSz-9jjo68RCM,3071
-quant_met-0.1.1.dist-info/METADATA,sha256=1b9db_Mgxi_W8tmD0yY4La_6y1MfvBoe7EvJaYPWxtA,1837
-quant_met-0.1.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-quant_met-0.1.1.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
-quant_met-0.1.1.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
-quant_met-0.1.1.dist-info/RECORD,,
+quant_met/routines/search_crit_temp.py,sha256=MT5feb-wLUk7zdVbnslL6g0KWKE1fg5_IwG39Fe6qLA,9570
+quant_met/routines/self_consistency.py,sha256=woZmO1TEIE7Da14ASIXZ7LoMVjIKcB_CkVsqGJvir7c,3057
+quant_met-0.1.3.dist-info/METADATA,sha256=yA81tnOZVlpxn4_YfHTpgW_Fs74KCKryjLfl_7PBtZg,1837
+quant_met-0.1.3.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+quant_met-0.1.3.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
+quant_met-0.1.3.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.1.3.dist-info/RECORD,,