quant-met 0.0.25__py3-none-any.whl → 0.0.27__py3-none-any.whl

quant_met/__init__.py

@@ -1,5 +1,10 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
 """quant-met, a package to treat superconductivity in flat-band systems."""
+
+from . import cli, geometry, mean_field, parameters, plotting
+
+__all__ = ["cli", "geometry", "mean_field", "parameters", "plotting"]

quant_met/cli/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/cli/_utils.py

@@ -1,12 +1,10 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
-import numpy as np
-from triqs.lattice.tight_binding import TBLattice
-
 from quant_met.mean_field.hamiltonians import BaseHamiltonian
-from quant_met.parameters import GenericParameters, HamiltonianParameters
+from quant_met.parameters import HamiltonianParameters
 
 
 def _hamiltonian_factory(
@@ -32,35 +30,3 @@ def _hamiltonian_factory(
     cls = getattr(hamiltonians, classname)
     h: BaseHamiltonian[HamiltonianParameters] = cls(parameters)
     return h
-
-
-def _tbl_factory(h: BaseHamiltonian[GenericParameters]) -> TBLattice:
-    lattice_constant = np.sqrt(3)
-
-    basis_vectors = [
-        0.5 * lattice_constant * np.array([1, np.sqrt(3), 0]),
-        0.5 * lattice_constant * np.array([1, -np.sqrt(3), 0]),
-    ]
-    orbital_positions = [
-        (0.5 * (np.sqrt(3) - 1), 0, 0),
-        (0.5 * (np.sqrt(3) + 1), 0, 0),
-        (0.5 * (np.sqrt(3) - 1), 0, 0),
-    ]
-    hoppings = {
-        (0, 0): [
-            [0, h.hopping_gr, h.hopping_x_gr_a],
-            [h.hopping_gr, 0, 0],
-            [h.hopping_x_gr_a, 0, 0],
-        ],
-        (1, 0): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
-        (-1, 0): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
-        (0, 1): [[0, h.hopping_gr, 0], [0, 0, 0], [0, 0, 0]],
-        (0, -1): [[0, 0, 0], [h.hopping_gr, 0, 0], [0, 0, 0]],
-    }
-
-    return TBLattice(
-        units=basis_vectors,
-        hoppings=hoppings,
-        orbital_positions=orbital_positions,
-        orbital_names=["A", "B", "X"],
-    )

quant_met/cli/crit_temp.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/cli/main.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
@@ -14,7 +15,6 @@ import yaml
 from quant_met.parameters import Parameters
 
 from .crit_temp import crit_temp
-from .dmft import dmft_scf
 from .scf import scf
 
 logger = logging.getLogger(__name__)
@@ -61,9 +61,6 @@ def cli(input_file: TextIO, *, debug: bool) -> None:
         case "crit-temp":
             logger.info("Starting T_C calculation.")
             crit_temp(params)
-        case "dmft-scf":
-            logger.info("Starting DMFT SCF calculation.")
-            dmft_scf(params)
         case _:
             logger.error("Calculation %s not found.", params.control.calculation)
             sys.exit(1)

quant_met/cli/scf.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/geometry/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/geometry/base_lattice.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/geometry/bz_path.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/geometry/graphene.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/geometry/square.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
@@ -21,8 +22,6 @@ Functions
 .. autosummary::
    :toctree: generated/
 
-   superfluid_weight
-   quantum_metric
    self_consistency_loop
    search_crit_temp
 """  # noqa: D205, D400

quant_met/mean_field/_utils.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/hamiltonians/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/hamiltonians/base_hamiltonian.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
@@ -6,7 +7,7 @@
 
 import pathlib
 from abc import ABC, abstractmethod
-from typing import Generic, TypeVar
+from typing import Generic, Self, TypeVar
 
 import h5py
 import numpy as np
@@ -152,7 +153,7 @@ class BaseHamiltonian(Generic[GenericParameters], ABC):
             f.attrs["lattice_constant"] = self.lattice.lattice_constant
 
     @classmethod
-    def from_file(cls: type[GenericHamiltonian], filename: pathlib.Path) -> GenericHamiltonian:
+    def from_file(cls, filename: pathlib.Path) -> Self:
         """Initialize a Hamiltonian from a previously saved HDF5 file.
 
         This class method allows users to reconstruct a Hamiltonian object

quant_met/mean_field/hamiltonians/dressed_graphene.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
@@ -48,13 +49,9 @@ 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/hamiltonians/graphene.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/hamiltonians/one_band_tight_binding.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/hamiltonians/three_band_tight_binding.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/hamiltonians/two_band_tight_binding.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/search_crit_temp.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/mean_field/self_consistency.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 
@@ -89,6 +90,6 @@ def self_consistency_loop(
             return h
 
         mixing_greed = 0.2
-        h.delta_orbital_basis = mixing_greed * new_gap + (1 - mixing_greed) * h.delta_orbital_basis
+        h.delta_orbital_basis = mixing_greed * new_gap + (1 - mixing_greed) * h.delta_orbital_basis  # type: ignore[assignment]
         logger.debug("Updated gaps: %s", h.delta_orbital_basis)
         logger.debug("Change in gaps: %s", np.abs(h.delta_orbital_basis - new_gap))

quant_met/parameters/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/parameters/hamiltonians.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/parameters/main.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/plotting/__init__.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/plotting/plotting.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

quant_met/utils.py

@@ -1,4 +1,5 @@
 # SPDX-FileCopyrightText: 2024 Tjark Sievers
+# SPDX-FileCopyrightText: 2025 Tjark Sievers
 #
 # SPDX-License-Identifier: MIT
 

{quant_met-0.0.25.dist-info → quant_met-0.0.27.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: quant-met
-Version: 0.0.25
+Version: 0.0.27
 Summary: Calculate superconductivity in flat-band systems.
 Author-email: Tjark Sievers <tsievers@physnet.uni-hamburg.de>
 License-File: LICENSE.txt
@@ -8,11 +8,12 @@ Requires-Python: >=3.11
 Requires-Dist: click>=8.1.8
 Requires-Dist: h5py>=3.12.1
 Requires-Dist: matplotlib>=3.10.0
-Requires-Dist: numba>=0.60.0
-Requires-Dist: numpy<2.1
+Requires-Dist: numba>=0.61.0
+Requires-Dist: numpy>=2.1
 Requires-Dist: numpydantic>=1.6.6
 Requires-Dist: pandas>=2.2.3
 Requires-Dist: pydantic>=2.10.4
+Requires-Dist: pythtb>=1.8.0
 Requires-Dist: pyyaml>=6.0.2
 Requires-Dist: scipy>=1.15.0
 Requires-Dist: tables>=3.10.2
@@ -20,6 +21,7 @@ Description-Content-Type: text/markdown
 
 <!--
 SPDX-FileCopyrightText: 2024 Tjark Sievers
+SPDX-FileCopyrightText: 2025 Tjark Sievers
 
 SPDX-License-Identifier: MIT
 -->

quant_met-0.0.27.dist-info/RECORD

@@ -0,0 +1,33 @@
+quant_met/__init__.py,sha256=gRG4ktbxayIWQc5JjSZcZaUpNhPhQ9CjZ1EbZthocaw,334
+quant_met/utils.py,sha256=evF4BBhfElXK0sj4eUTIfF_vRyyzW6XYK44VZaLexE8,2112
+quant_met/cli/__init__.py,sha256=OHV3Ia-aXPP2kGYoEQsSbqQaLMaOd07K7jdE-u6u2y0,299
+quant_met/cli/_utils.py,sha256=211xxeO1a24AGMg6H-7Ls3gJhjP54Tws7OTmzW2-Q0Q,986
+quant_met/cli/crit_temp.py,sha256=DVdxw_lLZPA7Eu_NvCKxcDLrKBJBOe0W6df4Js2Su9U,2072
+quant_met/cli/main.py,sha256=myDASJvAhFp5olOy0sbilijyCYkztUMUkPfAiblhTo0,1916
+quant_met/cli/scf.py,sha256=eU6h6BPqB19-1r2tGhHOhG_nT5xUxmu57uzlEDkicJs,2658
+quant_met/geometry/__init__.py,sha256=Cxp0-SnqgAwUov0z1xWJ3r2JCL1eiYOX96g73O4X8x4,637
+quant_met/geometry/base_lattice.py,sha256=OF6diQaryrm5RI7z8Eq-fYibzxaAriJSMQZItoi-qAw,2694
+quant_met/geometry/bz_path.py,sha256=HcBENq6LoGxZ8p3H6qMG-gmJ0H3oS5qpMv8T5Rm5aaw,2548
+quant_met/geometry/graphene.py,sha256=XikDAtNCCBHDbTEJXyu3U18I1adGEKek8B_ArridrpA,1672
+quant_met/geometry/square.py,sha256=DWNGRU2K0uXIKkIgDiY9dmXIfz5u3S2sQ950FTQCeWY,1610
+quant_met/mean_field/__init__.py,sha256=jDz2DU8D9WeRKu2fWtJMhxeVUg511LZDLBX9jH3dfrk,603
+quant_met/mean_field/_utils.py,sha256=wMF0dpVGVYsVjx7Brot7eqqyUqZrl03KUfF1nvCSTXA,401
+quant_met/mean_field/search_crit_temp.py,sha256=iEHAJFKuULUuZnoxHyyXIBUKLAVX44rZPLja4Wuavp0,8962
+quant_met/mean_field/self_consistency.py,sha256=1KQEhnCBrNYRzIj4TnC9sQPlp9hXR_jBPDA3VrGprPw,3444
+quant_met/mean_field/hamiltonians/__init__.py,sha256=bjbkP4kC9yuTAsRJnVSSMDdjvi8P0AQp_00Sg0JMIrs,726
+quant_met/mean_field/hamiltonians/base_hamiltonian.py,sha256=uEL4Nk7EdL8Bf73pDtw85JvfHPh2jlJQyq37GceT1iE,29385
+quant_met/mean_field/hamiltonians/dressed_graphene.py,sha256=e6m51P2JQvwUhx-OP7RIQfAZUQoNxeM0S9wpElBttT8,4093
+quant_met/mean_field/hamiltonians/graphene.py,sha256=bOIYGGoUwtqtWr1nqLD1lRKngjgtsmXVyxbig0luPeQ,3321
+quant_met/mean_field/hamiltonians/one_band_tight_binding.py,sha256=P0N6upQCloRCorrB-Tsapkc681hetLR3SgEB-cnS508,2557
+quant_met/mean_field/hamiltonians/three_band_tight_binding.py,sha256=6SWjjExppXURnsuRM8CX7rAKt-sxmgKBuOg2d4dzwdg,3340
+quant_met/mean_field/hamiltonians/two_band_tight_binding.py,sha256=PSX2TsS3J2afKvKcurwhq-2XC2gbIle3iN4hQM_lq9E,2910
+quant_met/parameters/__init__.py,sha256=8bTFW1owqGixUYjrT5K4XT5YTmrVtGlLS5UBHp7gnBA,1052
+quant_met/parameters/hamiltonians.py,sha256=FLfRpNX3uA0MV1e3Obyb_J7VM5xwk9E4z6NKMmFd6Cw,6091
+quant_met/parameters/main.py,sha256=j9-G-UgEuv9YYmDB7MPhlr67kpHhoCC5GtYN5FVkcgc,2370
+quant_met/plotting/__init__.py,sha256=PrGNm8fVY4WafQPiNgE22boaG7HXoeeG_u82jFv8Npg,568
+quant_met/plotting/plotting.py,sha256=vxfzYdrKIIrjC79GHb61AU_Ngu3TFrbOFujqsgitb0A,6637
+quant_met-0.0.27.dist-info/METADATA,sha256=Mohh2BTtINTLuG0S7uF6e_VSvpW7Zi85DL2r0Z1DUGU,2051
+quant_met-0.0.27.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+quant_met-0.0.27.dist-info/entry_points.txt,sha256=1Al3Kt-cMeQxwMp84ZSNL0qFwlbOVBu1o8A19MH8lEU,48
+quant_met-0.0.27.dist-info/licenses/LICENSE.txt,sha256=QO_duPQihSJlaxSLxPAXo52X3esROP5wBkhxqBd1Z4E,1104
+quant_met-0.0.27.dist-info/RECORD,,

quant_met/cli/dmft.py

@@ -1,96 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Functions to run self-consistent calculation for the order parameter."""
-
-import logging
-from pathlib import Path
-
-from h5 import HDFArchive
-from mpi4py import MPI
-from triqs.gf import Gf
-
-from quant_met.cli._utils import _hamiltonian_factory, _tbl_factory
-from quant_met.dmft.dmft_loop import dmft_loop
-from quant_met.dmft.utils import get_gloc
-from quant_met.parameters import Parameters
-
-logger = logging.getLogger(__name__)
-
-
-def dmft_scf(parameters: Parameters) -> None:
-    """Self-consistent calculation for the order parameter.
-
-    Parameters
-    ----------
-    parameters: Parameters
-        An instance of Parameters containing control settings, the model,
-        and k-point specifications for the self-consistency calculation.
-    """
-    result_path = Path(parameters.control.outdir)
-    result_path.mkdir(exist_ok=True, parents=True)
-
-    h = _hamiltonian_factory(parameters=parameters.model, classname=parameters.model.name)
-    tbl = _tbl_factory(h=h)
-
-    kmesh = tbl.get_kmesh(n_k=(parameters.k_points.nk1, parameters.k_points.nk2, 1))
-
-    enk = tbl.fourier(kmesh)
-    n_orbitals = tbl.n_orbitals
-    nambu_shape = (2 * n_orbitals, 2 * n_orbitals)
-    h0_nambu_k = Gf(mesh=kmesh, target_shape=nambu_shape)
-    for k in kmesh:
-        h0_nambu_k[k][:n_orbitals, :n_orbitals] = enk(k)
-        h0_nambu_k[k][n_orbitals:, n_orbitals:] = -enk(-k)
-
-    ust = 0
-    jh = 0
-    xmu = (
-        h.hubbard_int_orbital_basis[0] / 2
-        + (tbl.n_orbitals - 1) * ust / 2
-        + (tbl.n_orbitals - 1) * (ust - jh) / 2
-    )
-
-    solver = dmft_loop(
-        tbl=tbl,
-        h=h,
-        h0_nambu_k=h0_nambu_k,
-        n_bath=parameters.control.n_bath,
-        n_iw=parameters.control.n_iw,
-        broadening=parameters.control.broadening,
-        n_w=parameters.control.n_w,
-        w_mixing=parameters.control.wmixing,
-        n_success=parameters.control.n_success,
-        xmu=xmu,
-        kmesh=kmesh,
-        epsilon=parameters.control.conv_treshold,
-        max_iter=parameters.control.max_iter,
-    )
-
-    # Calculate local Green's function on the real axis
-    s_w = solver.Sigma_w["up"]
-    s_an_w = solver.Sigma_an_w["up_dn"]
-    s_iw = solver.Sigma_iw["up"]
-    s_an_iw = solver.Sigma_an_iw["up_dn"]
-    g_iw, g_an_iw = get_gloc(s_iw, s_an_iw, h0_nambu_k, xmu, parameters.control.broadening, kmesh)
-    g_w, g_an_w = get_gloc(s_w, s_an_w, h0_nambu_k, xmu, parameters.control.broadening, kmesh)
-
-    comm = MPI.COMM_WORLD
-    rank = comm.Get_rank()
-
-    if rank == 0:
-        data_dir = Path("data/DressedGraphene/dmft/sweep_V/")
-        data_dir.mkdir(parents=True, exist_ok=True)
-
-        # Save calculation results
-        result_file = result_path / f"{parameters.control.prefix}.hdf5"
-        with HDFArchive(f"{result_file}", "w") as ar:
-            ar["s_iw"] = s_iw
-            ar["s_an_iw"] = s_an_iw
-            ar["g_iw"] = g_iw
-            ar["g_an_iw"] = g_an_iw
-            ar["g_w"] = g_w
-            ar["g_an_w"] = g_an_w
-
-        logger.info("Results saved to %s", result_file)

quant_met/dmft/__init__.py

@@ -1,5 +0,0 @@
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""DMFT package."""

quant_met/dmft/dmft_loop.py

@@ -1,178 +0,0 @@
-# SPDX-FileCopyrightText: 2024 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Functions to run self-consistent calculation for the order parameter."""
-
-import logging
-from itertools import product
-
-import numpy as np
-import numpy.typing as npt
-from edipack2triqs.fit import BathFittingParams
-from edipack2triqs.solver import EDIpackSolver
-from triqs.gf import BlockGf, Gf, MeshBrZone
-from triqs.lattice.tight_binding import TBLattice
-from triqs.operators import c, c_dag, dagger, n
-
-from quant_met.mean_field.hamiltonians import BaseHamiltonian
-from quant_met.parameters import GenericParameters
-
-from .utils import _check_convergence, _dmft_weiss_field, get_gloc
-
-logger = logging.getLogger(__name__)
-
-
-def dmft_loop(
-    tbl: TBLattice,
-    h: BaseHamiltonian[GenericParameters],
-    h0_nambu_k: Gf,
-    n_bath: float,
-    n_iw: int,
-    broadening: float,
-    n_w: int,
-    w_mixing: float,
-    n_success: int,
-    xmu: npt.NDArray[np.float64],
-    kmesh: MeshBrZone,
-    epsilon: float,
-    max_iter: int,
-) -> EDIpackSolver:
-    """DMFT loop.
-
-    Parameters
-    ----------
-    tbl
-    h
-    h0_nambu_k
-    n_bath
-    n_iw
-    broadening
-    n_w
-    w_mixing
-    n_success
-    xmu
-    kmesh
-    epsilon
-    max_iter
-
-    Returns
-    -------
-    EDIpackSolver
-
-    """
-    energy_window = (-2.0 * h.hopping_gr, 2.0 * h.hopping_gr)
-
-    spins = ("up", "dn")
-    orbs = range(tbl.n_orbitals)
-
-    # Fundamental sets for impurity degrees of freedom
-    fops_imp_up = [("up", o) for o in orbs]
-    fops_imp_dn = [("dn", o) for o in orbs]
-
-    # Fundamental sets for bath degrees of freedom
-    fops_bath_up = [("B_up", i) for i in range(tbl.n_orbitals * n_bath)]
-    fops_bath_dn = [("B_dn", i) for i in range(tbl.n_orbitals * n_bath)]
-
-    # Non-interacting part of the impurity Hamiltonian
-    h_loc = -xmu * np.eye(tbl.n_orbitals)
-    hamiltonian = sum(
-        h_loc[o1, o2] * c_dag(spin, o1) * c(spin, o2) for spin, o1, o2 in product(spins, orbs, orbs)
-    )
-
-    ust = 0
-    jh = 0
-    jx = 0
-    jp = 0
-
-    # Interaction part
-    hamiltonian += h.hubbard_int_orbital_basis[0] * sum(n("up", o) * n("dn", o) for o in orbs)
-    hamiltonian += ust * sum(
-        int(o1 != o2) * n("up", o1) * n("dn", o2) for o1, o2 in product(orbs, orbs)
-    )
-    hamiltonian += (ust - jh) * sum(
-        int(o1 < o2) * n(s, o1) * n(s, o2) for s, o1, o2 in product(spins, orbs, orbs)
-    )
-    hamiltonian -= jx * sum(
-        int(o1 != o2) * c_dag("up", o1) * c("dn", o1) * c_dag("dn", o2) * c("up", o2)
-        for o1, o2 in product(orbs, orbs)
-    )
-    hamiltonian += jp * sum(
-        int(o1 != o2) * c_dag("up", o1) * c_dag("dn", o1) * c("dn", o2) * c("up", o2)
-        for o1, o2 in product(orbs, orbs)
-    )
-
-    # Matrix dimensions of eps and V: 3 orbitals x 2 bath states
-    eps = np.array([[-1.0, -0.5, 0.5, 1.0] for _ in range(tbl.n_orbitals)])
-    v = 0.5 * np.ones((tbl.n_orbitals, n_bath))
-    d = -0.2 * np.eye(tbl.n_orbitals * n_bath)
-
-    # Bath
-    hamiltonian += sum(
-        eps[o, nu] * c_dag("B_" + s, o * n_bath + nu) * c("B_" + s, o * n_bath + nu)
-        for s, o, nu in product(spins, orbs, range(n_bath))
-    )
-
-    hamiltonian += sum(
-        v[o, nu]
-        * (c_dag(s, o) * c("B_" + s, o * n_bath + nu) + c_dag("B_" + s, o * n_bath + nu) * c(s, o))
-        for s, o, nu in product(spins, orbs, range(n_bath))
-    )
-
-    # Anomalous bath
-    hamiltonian += sum(
-        d[o, q] * (c("B_up", o) * c("B_dn", q)) + dagger(d[o, q] * (c("B_up", o) * c("B_dn", q)))
-        for o, q in product(range(tbl.n_orbitals * n_bath), range(tbl.n_orbitals * n_bath))
-    )
-
-    # Create solver object
-    fit_params = BathFittingParams(method="minimize", grad="numeric")
-    solver = EDIpackSolver(
-        hamiltonian,
-        fops_imp_up,
-        fops_imp_dn,
-        fops_bath_up,
-        fops_bath_dn,
-        lanc_dim_threshold=1024,
-        verbose=1,
-        bath_fitting_params=fit_params,
-    )
-
-    for iloop in range(max_iter):
-        print(f"\nLoop {iloop + 1} of {max_iter}")
-
-        # Solve the effective impurity problem
-        solver.solve(
-            beta=h.beta,
-            n_iw=n_iw,
-            energy_window=energy_window,
-            n_w=n_w,
-            broadening=broadening,
-        )
-
-        # Normal and anomalous components of computed self-energy
-        s_iw = solver.Sigma_iw["up"]
-        s_an_iw = solver.Sigma_an_iw["up_dn"]
-
-        # Compute local Green's function
-        g_iw, g_an_iw = get_gloc(s_iw, s_an_iw, h0_nambu_k, xmu, broadening, kmesh)
-        # Compute Weiss field
-        g0_iw, g0_an_iw = _dmft_weiss_field(g_iw, g_an_iw, s_iw, s_an_iw)
-
-        # Bath fitting and mixing
-        g0_iw_full = BlockGf(name_list=spins, block_list=[g0_iw, g0_iw])
-        g0_an_iw_full = BlockGf(name_list=["up_dn"], block_list=[g0_an_iw])
-
-        bath_new = solver.chi2_fit_bath(g0_iw_full, g0_an_iw_full)[0]
-        solver.bath = w_mixing * bath_new + (1 - w_mixing) * solver.bath
-
-        # Check convergence of the Weiss field
-        g0 = np.asarray([g0_iw.data, g0_an_iw.data])
-        # Check convergence of the Weiss field
-        g0 = np.asarray([g0_iw.data, g0_an_iw.data])
-        err, converged = _check_convergence(g0, epsilon, n_success, max_iter)
-
-        if converged:
-            break
-
-    return solver

quant_met/dmft/utils.py

@@ -1,207 +0,0 @@
-# SPDX-FileCopyrightText: 2025 Tjark Sievers
-#
-# SPDX-License-Identifier: MIT
-
-"""Utility functions used in DMFT."""
-
-import sys
-from pathlib import Path
-
-import numpy as np
-import numpy.typing as npt
-from mpi4py import MPI
-from triqs.gf import Gf, MeshBrZone, MeshImFreq, MeshProduct, conjugate, dyson, inverse, iOmega_n
-
-
-def _check_convergence(
-    func: npt.NDArray[np.complex128], threshold: float = 1e-6, nsuccess: int = 1, nloop: int = 100
-) -> tuple[float, bool]:
-    comm = MPI.COMM_WORLD
-    rank = comm.Get_rank()
-
-    func = np.asarray(func)
-    err = 1.0
-    conv_bool = False
-    outfile = "error.err"
-
-    if globals().get("_whichiter") is None:
-        global _whichiter
-        global _gooditer
-        global _oldfunc
-
-        _whichiter = 0
-        _gooditer = 0
-        _oldfunc = np.zeros_like(func)
-
-    green = "\033[92m"
-    yellow = "\033[93m"
-    red = "\033[91m"
-    bold = "\033[1m"
-    colorend = "\033[0m"
-
-    # only the master does the calculation
-    if rank == 0:
-        errvec = np.real(np.sum(abs(func - _oldfunc), axis=-1) / np.sum(abs(func), axis=-1))
-        # first iteration
-        if _whichiter == 0:
-            errvec = np.ones_like(errvec)
-            # remove nan compoments, if some component is divided by zero
-        if np.prod(np.shape(errvec)) > 1:
-            errvec = errvec[~np.isnan(errvec)]
-        errmax = np.max(errvec)
-        errmin = np.min(errvec)
-        err = np.average(errvec)
-        _oldfunc = np.copy(func)
-        if err < threshold:
-            _gooditer += 1  # increase good iterations count
-        else:
-            _gooditer = 0  # reset good iterations count
-        _whichiter += 1
-        conv_bool = ((err < threshold) and (_gooditer > nsuccess) and (_whichiter < nloop)) or (
-            _whichiter >= nloop
-        )
-
-        # write out
-        with Path(outfile).open("a") as file:
-            file.write(f"{_whichiter} {err:.6e}\n")
-        if np.prod(np.shape(errvec)) > 1:
-            with Path(outfile + ".max").open("a") as file:
-                file.write(f"{_whichiter} {errmax:.6e}\n")
-            with Path(outfile + ".min").open("a") as file:
-                file.write(f"{_whichiter} {errmin:.6e}\n")
-            with Path(outfile + ".distribution").open("a") as file:
-                file.write(
-                    f"{_whichiter}" + " ".join([f"{x:.6e}" for x in errvec.flatten()]) + "\n"
-                )
-
-        # print convergence message:
-        if conv_bool:
-            colorprefix = bold + green
-        elif (err < threshold) and (_gooditer <= nsuccess):
-            colorprefix = bold + yellow
-        else:
-            colorprefix = bold + red
-
-        if _whichiter < nloop:
-            if np.prod(np.shape(errvec)) > 1:
-                print(colorprefix + "max error=" + colorend + f"{errmax:.6e}")
-            print(
-                colorprefix
-                + "    " * (np.prod(np.shape(errvec)) > 1)
-                + "error="
-                + colorend
-                + f"{err:.6e}"
-            )
-            if np.prod(np.shape(errvec)) > 1:
-                print(colorprefix + "min error=" + colorend + f"{errmin:.6e}")
-        else:
-            if np.prod(np.shape(errvec)) > 1:
-                print(colorprefix + "max error=" + colorend + f"{errmax:.6e}")
-            print(
-                colorprefix
-                + "    " * (np.prod(np.shape(errvec)) > 1)
-                + "error="
-                + colorend
-                + f"{err:.6e}"
-            )
-            if np.prod(np.shape(errvec)) > 1:
-                print(colorprefix + "min error=" + colorend + f"{errmin:.6e}")
-            print("Not converged after " + str(nloop) + " iterations.")
-            with Path("ERROR.README").open("a") as file:
-                file.write("Not converged after " + str(nloop) + " iterations.")
-        print("\n")
-
-    # pass to other cores:
-    conv_bool = comm.bcast(conv_bool, root=0)
-    err = comm.bcast(err, root=0)
-    sys.stdout.flush()
-    return err, conv_bool
-
-
-def get_gloc(
-    s: Gf,
-    s_an: Gf,
-    h0_nambu_k: Gf,
-    xmu: npt.NDArray[np.complex128],
-    broadening: float,
-    kmesh: MeshBrZone,
-) -> tuple[Gf, Gf]:
-    """Compute local GF from bare lattice Hamiltonian and self-energy.
-
-    Parameters
-    ----------
-    s
-    s_an
-    h0_nambu_k
-
-    Returns
-    -------
-    tuple[Gf, Gf]
-
-    """
-    z = Gf(mesh=s.mesh, target_shape=h0_nambu_k.target_shape)
-    n_orbitals = z.target_shape[0] // 2
-    if isinstance(s.mesh, MeshImFreq):
-        z[:n_orbitals, :n_orbitals] << iOmega_n + xmu - s
-        z[:n_orbitals, n_orbitals:] << -s_an
-        z[n_orbitals:, :n_orbitals] << -s_an
-        z[n_orbitals:, n_orbitals:] << iOmega_n - xmu + conjugate(s)
-    else:
-        z[:n_orbitals, n_orbitals:] << -s_an
-        z[n_orbitals:, :n_orbitals] << -s_an
-        for w in z.mesh:
-            z[w][:n_orbitals, :n_orbitals] = (w + 1j * broadening + xmu) * np.eye(n_orbitals) - s[w]
-            z[w][n_orbitals:, n_orbitals:] = (w + 1j * broadening - xmu) * np.eye(
-                n_orbitals
-            ) + conjugate(s(-w))
-
-    g_k = Gf(mesh=MeshProduct(kmesh, z.mesh), target_shape=h0_nambu_k.target_shape)
-    for k in kmesh:
-        g_k[k, :] << inverse(z - h0_nambu_k[k])
-
-    g_loc_nambu = sum(g_k[k, :] for k in kmesh) / len(kmesh)
-
-    g_loc = s.copy()
-    g_loc_an = s_an.copy()
-    g_loc[:] = g_loc_nambu[:n_orbitals, :n_orbitals]
-    g_loc_an[:] = g_loc_nambu[:n_orbitals, n_orbitals:]
-    return g_loc, g_loc_an
-
-
-def _dmft_weiss_field(g_iw: Gf, g_an_iw: Gf, s_iw: Gf, s_an_iw: Gf) -> tuple[Gf, Gf]:
-    """Compute Weiss field from local GF and self-energy.
-
-    Parameters
-    ----------
-    g_iw
-    g_an_iw
-    s_iw
-    s_an_iw
-
-    Returns
-    -------
-    tuple[Gf, Gf]
-
-    """
-    n_orbitals = g_iw.target_shape[0]
-    nambu_shape = (2 * n_orbitals, 2 * n_orbitals)
-    g_nambu_iw = Gf(mesh=g_iw.mesh, target_shape=nambu_shape)
-    s_nambu_iw = Gf(mesh=s_iw.mesh, target_shape=nambu_shape)
-
-    g_nambu_iw[:n_orbitals, :n_orbitals] = g_iw
-    g_nambu_iw[:n_orbitals, n_orbitals:] = g_an_iw
-    g_nambu_iw[n_orbitals:, :n_orbitals] = g_an_iw
-    g_nambu_iw[n_orbitals:, n_orbitals:] = -conjugate(g_iw)
-
-    s_nambu_iw[:n_orbitals, :n_orbitals] = s_iw
-    s_nambu_iw[:n_orbitals, n_orbitals:] = s_an_iw
-    s_nambu_iw[n_orbitals:, :n_orbitals] = s_an_iw
-    s_nambu_iw[n_orbitals:, n_orbitals:] = -conjugate(s_iw)
-
-    g0_nambu_iw = dyson(G_iw=g_nambu_iw, Sigma_iw=s_nambu_iw)
-
-    g0_iw = g_iw.copy()
-    g0_an_iw = g_an_iw.copy()
-    g0_iw[:] = g0_nambu_iw[:n_orbitals, :n_orbitals]
-    g0_an_iw[:] = g0_nambu_iw[:n_orbitals, n_orbitals:]
-    return g0_iw, g0_an_iw

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