From 95bb5463d13142112d9eb1ae5d766a56b46b2879 Mon Sep 17 00:00:00 2001
From: Kostas Vilkelis <kostasvilkelis@gmail.com>
Date: Tue, 7 May 2024 13:25:20 +0200
Subject: [PATCH] apply naming suggestions
---
docs/source/documentation/pymf.md | 2 +-
pymf/__init__.py | 4 ++--
pymf/mf.py | 8 ++++----
pymf/tb/transforms.py | 2 +-
pymf/tb/utils.py | 8 ++++----
pymf/tests/test_graphene.py | 4 ++--
pymf/tests/test_tb.py | 4 ++--
7 files changed, 16 insertions(+), 16 deletions(-)
diff --git a/docs/source/documentation/pymf.md b/docs/source/documentation/pymf.md
index 5296317..7137c5a 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 b234e9f..ee5764d 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 28fab3e..e6aa9ec 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 bdd8ae2..eb7cf09 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 6ed2cbf..4721207 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 8369e4a..90e1c1a 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 1b0a667..fecb06d 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)
--
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