diff --git a/docs/source/documentation/pymf.md b/docs/source/documentation/pymf.md index 5296317cda930ed4ac7402e054df779b99b6e4aa..7137c5a15d400e1c7371348cc4de6525e530636b 100644 --- a/docs/source/documentation/pymf.md +++ b/docs/source/documentation/pymf.md @@ -13,7 +13,7 @@ To define the interactive problem, we use the following class: ```{eval-rst} .. automodule:: pymf.mf - :members: meanfield, construct_density_matrix, construct_density_matrix_kgrid, fermi_on_grid + :members: meanfield, construct_density_matrix, construct_density_matrix_kgrid, fermi_on_kgrid :show-inheritance: ``` diff --git a/pymf/__init__.py b/pymf/__init__.py index b234e9fdce876364b3ae4a6b567e722b880cd0e8..ee5764d34f66c93528f4c9a8ea8290f0b7a84f51 100644 --- a/pymf/__init__.py +++ b/pymf/__init__.py @@ -14,7 +14,7 @@ from .solvers import solver from .model import Model from .observables import expectation_value from .tb.tb import add_tb, scale_tb -from .tb.transforms import tb_to_khamvector +from .tb.transforms import tb_to_kgrid from .tb.utils import generate_guess, calculate_fermi_energy @@ -28,7 +28,7 @@ __all__ = [ "calculate_fermi_energy", "construct_density_matrix", "meanfield", - "tb_to_khamvector", + "tb_to_kgrid", "__version__", "__version_tuple__", ] diff --git a/pymf/mf.py b/pymf/mf.py index 28fab3e61f4cf97489ce8be2c2db9664a49944df..e6aa9ec916022e1172ddc9d5ebfc5e470c86bf8a 100644 --- a/pymf/mf.py +++ b/pymf/mf.py @@ -3,7 +3,7 @@ from scipy.fftpack import ifftn from typing import Tuple from pymf.tb.tb import add_tb, _tb_type -from pymf.tb.transforms import ifftn_to_tb, tb_to_khamvector +from pymf.tb.transforms import ifftn_to_tb, tb_to_kgrid def construct_density_matrix_kgrid( @@ -27,7 +27,7 @@ def construct_density_matrix_kgrid( Density matrix on a k-space grid with shape (nk, nk, ..., ndof, ndof) and Fermi energy. """ vals, vecs = np.linalg.eigh(kham) - fermi = fermi_on_grid(vals, filling) + fermi = fermi_on_kgrid(vals, filling) unocc_vals = vals > fermi occ_vecs = vecs np.moveaxis(occ_vecs, -1, -2)[unocc_vals, :] = 0 @@ -58,7 +58,7 @@ def construct_density_matrix( """ ndim = len(list(h)[0]) if ndim > 0: - kham = tb_to_khamvector(h, nk=nk) + kham = tb_to_kgrid(h, nk=nk) density_matrix_krid, fermi = construct_density_matrix_kgrid(kham, filling) return ( ifftn_to_tb(ifftn(density_matrix_krid, axes=np.arange(ndim))), @@ -115,7 +115,7 @@ def meanfield(density_matrix: _tb_type, h_int: _tb_type) -> _tb_type: return add_tb(direct, exchange) -def fermi_on_grid(vals: np.ndarray, filling: float) -> float: +def fermi_on_kgrid(vals: np.ndarray, filling: float) -> float: """Compute the Fermi energy on a grid of k-points. Parameters diff --git a/pymf/tb/transforms.py b/pymf/tb/transforms.py index bdd8ae2d5b36161c9c0612f56bd1f471c850e6bc..eb7cf094ed41a62b49bd9ca45444fb083981fc90 100644 --- a/pymf/tb/transforms.py +++ b/pymf/tb/transforms.py @@ -4,7 +4,7 @@ import numpy as np from pymf.tb.tb import _tb_type -def tb_to_khamvector(tb: _tb_type, nk: int) -> np.ndarray: +def tb_to_kgrid(tb: _tb_type, nk: int) -> np.ndarray: """Evaluate a tight-binding dictionary on a k-space grid. Parameters diff --git a/pymf/tb/utils.py b/pymf/tb/utils.py index 6ed2cbf39fe36b4c31dde223215e0f5f4d39b794..4721207d203cd4c84cf03ab9e8c2b3c8007e4cd9 100644 --- a/pymf/tb/utils.py +++ b/pymf/tb/utils.py @@ -2,8 +2,8 @@ from itertools import product import numpy as np from pymf.tb.tb import _tb_type -from pymf.mf import fermi_on_grid -from pymf.tb.transforms import tb_to_khamvector +from pymf.mf import fermi_on_kgrid +from pymf.tb.transforms import tb_to_kgrid def generate_guess( @@ -79,6 +79,6 @@ def calculate_fermi_energy(tb: _tb_type, filling: float, nk: int = 100): : Fermi energy. """ - kham = tb_to_khamvector(tb, nk) + kham = tb_to_kgrid(tb, nk) vals = np.linalg.eigvalsh(kham) - return fermi_on_grid(vals, filling) + return fermi_on_kgrid(vals, filling) diff --git a/pymf/tests/test_graphene.py b/pymf/tests/test_graphene.py index 8369e4ac8a9419167e54c7e5919fa38afdec055f..90e1c1aecd2fdc22dcba7824da0bca036b5d82ba 100644 --- a/pymf/tests/test_graphene.py +++ b/pymf/tests/test_graphene.py @@ -6,7 +6,7 @@ from pymf.kwant_helper import kwant_examples, utils from pymf import ( Model, solver, - tb_to_khamvector, + tb_to_kgrid, generate_guess, add_tb, ) @@ -29,7 +29,7 @@ def compute_gap(tb, fermi_energy=0, nk=100): gap : float Indirect gap. """ - kham = tb_to_khamvector(tb, nk) + kham = tb_to_kgrid(tb, nk) vals = np.linalg.eigvalsh(kham) emax = np.max(vals[vals <= fermi_energy]) diff --git a/pymf/tests/test_tb.py b/pymf/tests/test_tb.py index 1b0a667b6b7d2698838ff60f60cfd4647d2d0b8e..fecb06d6dca555ae3bb7912f574b139517053f45 100644 --- a/pymf/tests/test_tb.py +++ b/pymf/tests/test_tb.py @@ -6,7 +6,7 @@ import pytest from scipy.fftpack import ifftn from pymf.tb.tb import compare_dicts -from pymf.tb.transforms import ifftn_to_tb, tb_to_khamvector +from pymf.tb.transforms import ifftn_to_tb, tb_to_kgrid repeat_number = 10 @@ -24,6 +24,6 @@ def test_fourier(seed): keys = [np.arange(-max_order + 1, max_order) for i in range(ndim)] keys = it.product(*keys) h_0 = {key: (np.random.rand(matrix_size, matrix_size) - 0.5) * 2 for key in keys} - kham = tb_to_khamvector(h_0, nk=nk) + kham = tb_to_kgrid(h_0, nk=nk) tb_new = ifftn_to_tb(ifftn(kham, axes=np.arange(ndim))) compare_dicts(h_0, tb_new)