quant-met 0.0.10__tar.gz → 0.0.12__tar.gz

{quant_met-0.0.10 → quant_met-0.0.12}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: quant-met
-Version: 0.0.10
+Version: 0.0.12
 Summary: Calculate superconductivity in flat-band systems.
 Home-page: https://quant-met.tjarksievers.de
 Author: Tjark Sievers
@@ -33,51 +33,15 @@ SPDX-License-Identifier: MIT
 [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
 [![PyPI - Version](https://img.shields.io/pypi/v/quant-met)](https://pypi.org/project/quant-met/)
 
-This is a python package to treat superconductivity in flat-band systems.
+quant-met is a python package to treat superconductivity in flat-band systems.
 
-* Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
-
-## Installation
-
-The package can be installed via
-```shell
-pip install quant-met
-```
-
-## Usage
-
-For usage examples see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+- Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
+- user guide see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
 
 ## Contributing
 
 This is a personal project, very geared to the work I did in my master's thesis.
 If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
 
-### Developing
-
-You can also help develop this software further.
-This should help you get set up to start this.
-
-Prerequisites:
-* make
-* python
-* conda
-
-Set up the development environment:
-* clone the repository
-* run `make environment`
-* now activate the conda environment `conda activate quant-met-dev`
-
-You can manually run tests using for example `tox -e py312` (for running against python 3.12).
-After pushing your branch, all tests will also be run via Github Actions.
-
-Using `pre-commit`, automatic linting and formatting is done before every commit, which may cause the first commit to fail.
-A second try should then succeed.
-
-To fix the reuse copyright:
-```bash
-  reuse annotate --license=MIT --copyright="Tjark Sievers" --skip-unrecognised -r .
-```
-
-After you are done working on an issue and all tests are running successful, you can add a new piece of changelog via `scriv create` and make a pull request.
+If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
 

quant_met-0.0.12/README.md

@@ -0,0 +1,24 @@
+<!--
+SPDX-FileCopyrightText: 2024 Tjark Sievers
+
+SPDX-License-Identifier: MIT
+-->
+
+# quant-met
+
+[![Test](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml/badge.svg)](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml)
+[![Coverage Status](https://coveralls.io/repos/github/Ruberhauptmann/quant-met/badge.svg?branch=main)](https://coveralls.io/github/Ruberhauptmann/quant-met?branch=main)
+[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
+[![PyPI - Version](https://img.shields.io/pypi/v/quant-met)](https://pypi.org/project/quant-met/)
+
+quant-met is a python package to treat superconductivity in flat-band systems.
+
+- Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
+- user guide see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
+
+## Contributing
+
+This is a personal project, very geared to the work I did in my master's thesis.
+If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
+
+If you want to contribute, see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).

{quant_met-0.0.10 → quant_met-0.0.12}/pyproject.toml

@@ -8,7 +8,7 @@ requires-python = ">=3.11,<3.13"
 
 [tool.poetry]
 name = "quant-met"
-version = "0.0.10"
+version = "0.0.12"
 description = "Calculate superconductivity in flat-band systems."
 authors = ["Tjark Sievers <tsievers@physnet.uni-hamburg.de>"]
 homepage = "https://quant-met.tjarksievers.de"

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/cli/scf.py

@@ -9,8 +9,7 @@ from pathlib import Path
 
 from quant_met import mean_field
 from quant_met.mean_field.hamiltonians import BaseHamiltonian
-from quant_met.parameters import Parameters
-from quant_met.parameters.hamiltonians import HamiltonianParameters
+from quant_met.parameters import HamiltonianParameters, Parameters
 
 logger = logging.getLogger(__name__)
 

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/mean_field/quantum_metric.py

@@ -12,7 +12,7 @@ from quant_met.parameters import GenericParameters
 
 
 def quantum_metric(
-    h: BaseHamiltonian[GenericParameters], k_grid: npt.NDArray[np.float64], bands: list[int]
+    h: BaseHamiltonian[GenericParameters], k: npt.NDArray[np.float64], bands: list[int]
 ) -> npt.NDArray[np.float64]:
     """Calculate the quantum metric (geometric tensor) for specified bands.
 
@@ -24,7 +24,7 @@ def quantum_metric(
     ----------
     h : BaseHamiltonian
         Hamiltonian object used to compute Bloch states and their derivatives.
-    k_grid : numpy.ndarray
+    k : numpy.ndarray
         Array of k points in the Brillouin zone.
     bands : list of int
         Indices of the bands for which the quantum metric is to be calculated.
@@ -39,18 +39,18 @@ def quantum_metric(
     ValueError
         If `bands` contains invalid indices or `k_grid` is empty.
     """
-    energies, bloch = h.diagonalize_nonint(k_grid)
+    energies, bloch = h.diagonalize_nonint(k)
 
-    number_k_points = len(k_grid)
+    number_k_points = len(k)
 
     quantum_geom_tensor = np.zeros(shape=(2, 2), dtype=np.complex64)
 
     for band in bands:
         for i, direction_1 in enumerate(["x", "y"]):
-            h_derivative_direction_1 = h.hamiltonian_derivative(k=k_grid, direction=direction_1)
+            h_derivative_direction_1 = h.hamiltonian_derivative(k=k, direction=direction_1)
             for j, direction_2 in enumerate(["x", "y"]):
-                h_derivative_direction_2 = h.hamiltonian_derivative(k=k_grid, direction=direction_2)
-                for k_index in range(len(k_grid)):
+                h_derivative_direction_2 = h.hamiltonian_derivative(k=k, direction=direction_2)
+                for k_index in range(len(k)):
                     for n in [i for i in range(h.number_of_bands) if i != band]:
                         quantum_geom_tensor[i, j] += (
                             (

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/mean_field/self_consistency.py

@@ -5,6 +5,7 @@
 """Self-consistency loop."""
 
 import logging
+import sys
 
 import numpy as np
 import numpy.typing as npt
@@ -19,6 +20,7 @@ def self_consistency_loop(
     h: BaseHamiltonian[GenericParameters],
     k_space_grid: npt.NDArray[np.float64],
     epsilon: float,
+    max_iter: int = 1000,
 ) -> BaseHamiltonian[GenericParameters]:
     """Self-consistently solves the gap equation for a given Hamiltonian.
 
@@ -40,6 +42,9 @@ def self_consistency_loop(
         The convergence criterion. The loop will terminate when the change
         in the delta orbital basis is less than this value.
 
+    max_iter : int
+        Maximal number of iterations, default 300.
+
     Returns
     -------
     :class:`quant_met.mean_field.BaseHamiltonian`
@@ -65,14 +70,16 @@ def self_consistency_loop(
     iteration_count = 0
     while True:
         iteration_count += 1
+        if iteration_count > max_iter:
+            sys.exit("Maximum number of iterations reached.")
+
         logger.debug("Iteration %d: Computing new gaps.", iteration_count)
 
         new_gap = h.gap_equation(k=k_space_grid)
 
-        delta_change = np.abs(h.delta_orbital_basis - new_gap)
         logger.debug("New gaps computed: %s", new_gap)
 
-        if (delta_change < epsilon).all():
+        if np.allclose(h.delta_orbital_basis, new_gap, atol=1e-10, rtol=epsilon):
             h.delta_orbital_basis = new_gap
             logger.info("Convergence achieved after %d iterations.", iteration_count)
             return h
@@ -80,4 +87,4 @@ def self_consistency_loop(
         mixing_greed = 0.2
         h.delta_orbital_basis = mixing_greed * new_gap + (1 - mixing_greed) * h.delta_orbital_basis
         logger.debug("Updated gaps: %s", h.delta_orbital_basis)
-        logger.debug("Change in gaps: %s", delta_change)
+        logger.debug("Change in gaps: %s", np.abs(h.delta_orbital_basis - new_gap))

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/mean_field/superfluid_weight.py

@@ -13,7 +13,7 @@ from quant_met.parameters import GenericParameters
 
 def superfluid_weight(
     h: BaseHamiltonian[GenericParameters],
-    k_grid: npt.NDArray[np.float64],
+    k: npt.NDArray[np.float64],
 ) -> tuple[npt.NDArray[np.complex64], npt.NDArray[np.complex64]]:
     """Calculate the superfluid weight.
 
@@ -21,7 +21,7 @@ def superfluid_weight(
     ----------
     h : :class:`~quant_met.mean_field.Hamiltonian`
         Hamiltonian.
-    k_grid : :class:`numpy.ndarray`
+    k : :class:`numpy.ndarray`
         List of k points.
 
     Returns
@@ -37,10 +37,10 @@ def superfluid_weight(
 
     for i, direction_1 in enumerate(["x", "y"]):
         for j, direction_2 in enumerate(["x", "y"]):
-            for k in k_grid:
-                c_mnpq = _c_factor(h, k)
-                j_up = _current_operator(h, direction_1, k)
-                j_down = _current_operator(h, direction_2, -k)
+            for k_point in k:
+                c_mnpq = _c_factor(h, k_point)
+                j_up = _current_operator(h, direction_1, k_point)
+                j_down = _current_operator(h, direction_2, -k_point)
                 for m in range(h.number_of_bands):
                     for n in range(h.number_of_bands):
                         for p in range(h.number_of_bands):

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/parameters/__init__.py

@@ -8,33 +8,37 @@ Parameter Classes
 
 Main class holding all the parameters for the calculation.
 
-- :class:`Parameters<quant_met.parameters.Parameters>`
-
 Classes holding the configuration for the Hamiltonians.
 
+.. autosummary::
+    :toctree: generated/parameters/hamiltonians
+
+    hamiltonians
+
 .. autosummary::
    :toctree: generated/parameters/
 
     Parameters  # noqa
-    DressedGrapheneParameters
-    GrapheneParameters
-    OneBandParameters
-    TwoBandParameters
-    ThreeBandParameters
+    Control  # noqa
+    KPoints  # noqa
 """  # noqa: D205, D400
 
 from .hamiltonians import (
     DressedGrapheneParameters,
     GenericParameters,
     GrapheneParameters,
+    HamiltonianParameters,
     OneBandParameters,
     ThreeBandParameters,
     TwoBandParameters,
 )
-from .main import Parameters
+from .main import Control, KPoints, Parameters
 
 __all__ = [
     "Parameters",
+    "Control",
+    "KPoints",
+    "HamiltonianParameters",
     "DressedGrapheneParameters",
     "GrapheneParameters",
     "OneBandParameters",

{quant_met-0.0.10 → quant_met-0.0.12}/src/quant_met/parameters/hamiltonians.py

@@ -2,7 +2,22 @@
 #
 # SPDX-License-Identifier: MIT
 
-"""Pydantic models to hold parameters for Hamiltonians."""
+"""
+Hamiltonian Parameter Classes
+=============================
+
+Classes holding the configuration for the Hamiltonians.
+
+.. autosummary::
+   :toctree: generated/parameters/
+
+    HamiltonianParameters
+    DressedGrapheneParameters
+    GrapheneParameters
+    OneBandParameters
+    TwobandParameters
+    ThreeBandParameters
+"""  # noqa: D205, D400
 
 from typing import Literal, TypeVar
 

quant_met-0.0.10/README.md

@@ -1,60 +0,0 @@
-<!--
-SPDX-FileCopyrightText: 2024 Tjark Sievers
-
-SPDX-License-Identifier: MIT
--->
-
-# quant-met
-
-[![Test](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml/badge.svg)](https://github.com/Ruberhauptmann/quant-met/actions/workflows/test.yml)
-[![Coverage Status](https://coveralls.io/repos/github/Ruberhauptmann/quant-met/badge.svg?branch=main)](https://coveralls.io/github/Ruberhauptmann/quant-met?branch=main)
-[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/quant-met)](https://pypi.org/project/quant-met/)
-[![PyPI - Version](https://img.shields.io/pypi/v/quant-met)](https://pypi.org/project/quant-met/)
-
-This is a python package to treat superconductivity in flat-band systems.
-
-* Documentation: [quant-met.tjarksievers.de](https://quant-met.tjarksievers.de)
-
-## Installation
-
-The package can be installed via
-```shell
-pip install quant-met
-```
-
-## Usage
-
-For usage examples see [documentation](https://quant-met.tjarksievers.de/en/latest/examples.html).
-
-## Contributing
-
-This is a personal project, very geared to the work I did in my master's thesis.
-If someone is using this and experiencing bugs or want the software extended, feel free to open an issue!
-
-### Developing
-
-You can also help develop this software further.
-This should help you get set up to start this.
-
-Prerequisites:
-* make
-* python
-* conda
-
-Set up the development environment:
-* clone the repository
-* run `make environment`
-* now activate the conda environment `conda activate quant-met-dev`
-
-You can manually run tests using for example `tox -e py312` (for running against python 3.12).
-After pushing your branch, all tests will also be run via Github Actions.
-
-Using `pre-commit`, automatic linting and formatting is done before every commit, which may cause the first commit to fail.
-A second try should then succeed.
-
-To fix the reuse copyright:
-```bash
-  reuse annotate --license=MIT --copyright="Tjark Sievers" --skip-unrecognised -r .
-```
-
-After you are done working on an issue and all tests are running successful, you can add a new piece of changelog via `scriv create` and make a pull request.