From 6c06354b24ad373cc8954d7508d0385163b2329f Mon Sep 17 00:00:00 2001
From: Johanna <johanna@zijderveld.de>
Date: Fri, 12 Apr 2024 15:18:13 +0200
Subject: [PATCH] first round of renaming to make mostly pep8 compliant
---
codes/kwant_helper/utils.py | 32 ++++++++---------
codes/mf.py | 70 ++++++++++++++++++------------------
codes/model.py | 42 +++++++++++-----------
codes/observables.py | 12 +++++--
codes/params/rparams.py | 20 +++++++----
codes/params/test_params.py | 16 +++++----
codes/solvers.py | 30 ++++++++--------
codes/tb/tb.py | 11 +++---
codes/tb/test_tb.py | 30 ++++++++--------
codes/tb/transforms.py | 46 ++++++++++++------------
codes/tb/utils.py | 45 +++++++++++------------
codes/test_graphene.py | 28 +++++++--------
examples/tEnergyTest.ipynb | 10 +++---
examples/testInterface.ipynb | 10 +++---
profiling/graphene.py | 12 +++----
15 files changed, 216 insertions(+), 198 deletions(-)
diff --git a/codes/kwant_helper/utils.py b/codes/kwant_helper/utils.py
index 6e74a4e..9f7e214 100644
--- a/codes/kwant_helper/utils.py
+++ b/codes/kwant_helper/utils.py
@@ -202,22 +202,22 @@ def generate_vectors(cutoff, dim):
return [*product(*([[*range(-cutoff, cutoff + 1)]] * dim))]
-def calc_gap(vals, E_F):
+def calc_gap(vals, fermi_energy):
"""
- Compute gap.
-
- Parameters:
- -----------
- vals : nd-array
- Eigenvalues on a k-point grid.
- E_F : float
- Fermi energy.
-
- Returns:
- --------
- gap : float
- Indirect gap.
+ Compute gap.
+
+ Parameters:
+ -----------
+ vals : nd-array
+ Eigenvalues on a k-point grid.
+ fermi_energy : float
+ Fermi energy.
+
+ Returns:
+ --------
+ gap : float
+ Indirect gap.
"""
- emax = np.max(vals[vals <= E_F])
- emin = np.min(vals[vals > E_F])
+ emax = np.max(vals[vals <= fermi_energy])
+ emin = np.min(vals[vals > fermi_energy])
return np.abs(emin - emax)
diff --git a/codes/mf.py b/codes/mf.py
index 6ae70ed..8d3efb7 100644
--- a/codes/mf.py
+++ b/codes/mf.py
@@ -1,45 +1,45 @@
import numpy as np
-from codes.tb.tb import addTb
+from codes.tb.tb import add_tb
-def densityMatrix(kham, E_F):
+def density_matrix(kham, fermi_energy):
"""
- Parameters
- ----------
- kham : npndarray
- Hamiltonian in k-space of shape (len(dim), norbs, norbs)
+ Parameters
+ ----------
+ kham : npndarray
+ Hamiltonian in k-space of shape (len(dim), norbs, norbs)
- E_F : float
- Fermi level
+ fermi_energy : float
+ Fermi level
- Returns
- -------
- densityMatrixKgrid : np.ndarray
- Density matrix in k-space.
+ Returns
+ -------
+ density_matrix_kgrid : np.ndarray
+ Density matrix in k-space.
"""
vals, vecs = np.linalg.eigh(kham)
- unocc_vals = vals > E_F
+ unocc_vals = vals > fermi_energy
occ_vecs = vecs
np.moveaxis(occ_vecs, -1, 2)[unocc_vals, :] = 0
- densityMatrixKgrid = occ_vecs @ np.moveaxis(occ_vecs, -1, -2).conj()
- return densityMatrixKgrid
+ density_matrix_kgrid = occ_vecs @ np.moveaxis(occ_vecs, -1, -2).conj()
+ return density_matrix_kgrid
-def fermiOnGrid(kham, filling):
+def fermi_on_grid(kham, filling):
"""
- Compute the Fermi energy on a grid of k-points.
-
- Parameters
- ----------
- hkfunc : function
- Function that returns the Hamiltonian at a given k-point.
- Nk : int
- Number of k-points in the grid.
- Returns
- -------
- E_F : float
- Fermi energy
+ Compute the Fermi energy on a grid of k-points.
+
+ Parameters
+ ----------
+ hkfunc : function
+ Function that returns the Hamiltonian at a given k-point.
+ nk : int
+ Number of k-points in the grid.
+ Returns
+ -------
+ fermi_energy : float
+ Fermi energy
"""
vals = np.linalg.eigvalsh(kham)
@@ -57,13 +57,13 @@ def fermiOnGrid(kham, filling):
return fermi
-def meanField(densityMatrixTb, h_int, n=2):
+def meanfield(density_matrix_tb, h_int, n=2):
"""
Compute the mean-field in k-space.
Parameters
----------
- densityMatrix : dict
+ density_matrix : dict
Density matrix in real-space tight-binding format.
int_model : dict
Interaction tb model.
@@ -74,14 +74,14 @@ def meanField(densityMatrixTb, h_int, n=2):
Mean-field tb model.
"""
- localKey = tuple(np.zeros((n,), dtype=int))
+ local_key = tuple(np.zeros((n,), dtype=int))
direct = {
- localKey: np.sum(
+ local_key: np.sum(
np.array(
[
np.diag(
- np.einsum("pp,pn->n", densityMatrixTb[localKey], h_int[vec])
+ np.einsum("pp,pn->n", density_matrix_tb[local_key], h_int[vec])
)
for vec in frozenset(h_int)
]
@@ -91,7 +91,7 @@ def meanField(densityMatrixTb, h_int, n=2):
}
exchange = {
- vec: -1 * h_int.get(vec, 0) * densityMatrixTb[vec] # / (2 * np.pi)#**2
+ vec: -1 * h_int.get(vec, 0) * density_matrix_tb[vec] # / (2 * np.pi)#**2
for vec in frozenset(h_int)
}
- return addTb(direct, exchange)
+ return add_tb(direct, exchange)
diff --git a/codes/model.py b/codes/model.py
index 60c7e69..0f7086f 100644
--- a/codes/model.py
+++ b/codes/model.py
@@ -1,10 +1,10 @@
# %%
-from codes.tb.tb import addTb
-from codes.tb.transforms import tb2khamvector, ifftn2tb
+from codes.tb.tb import add_tb
+from codes.tb.transforms import tb_to_khamvector, ifftn_to_tb
from codes.mf import (
- densityMatrix,
- fermiOnGrid,
- meanField,
+ density_matrix,
+ fermi_on_grid,
+ meanfield,
)
import numpy as np
from scipy.fftpack import ifftn
@@ -16,10 +16,10 @@ class Model:
self.h_int = h_int
self.filling = filling
- _firstKey = list(h_0)[0]
- self._ndim = len(_firstKey)
- self._size = h_0[_firstKey].shape[0]
- self._localKey = tuple(np.zeros((self._ndim,), dtype=int))
+ _first_key = list(h_0)[0]
+ self._ndim = len(_first_key)
+ self._size = h_0[_first_key].shape[0]
+ self._local_key = tuple(np.zeros((self._ndim,), dtype=int))
def _check_hermiticity(h):
# assert hermiticity of the Hamiltonian
@@ -32,19 +32,19 @@ class Model:
_check_hermiticity(h_0)
_check_hermiticity(h_int)
- def calculateEF(self):
- self.EF = fermiOnGrid(self.kham, self.filling)
+ def calculate_EF(self):
+ self.EF = fermi_on_grid(self.kham, self.filling)
- def makeDensityMatrixTb(self, mf_model, nK=200):
- self.kham = tb2khamvector(addTb(self.h_0, mf_model), nK=nK, ndim=self._ndim)
- self.calculateEF()
- return ifftn2tb(
- ifftn(densityMatrix(self.kham, self.EF), axes=np.arange(self._ndim))
+ def make_density_matrix_tb(self, mf_model, nk=200):
+ self.kham = tb_to_khamvector(add_tb(self.h_0, mf_model), nk=nk, ndim=self._ndim)
+ self.calculate_EF()
+ return ifftn_to_tb(
+ ifftn(density_matrix(self.kham, self.EF), axes=np.arange(self._ndim))
)
- def mfield(self, mf_model, nK=200):
- densityMatrixTb = self.makeDensityMatrixTb(mf_model, nK=nK)
- return addTb(
- meanField(densityMatrixTb, self.h_int, n=self._ndim),
- {self._localKey: -self.EF * np.eye(self._size)},
+ def mfield(self, mf_model, nk=200):
+ density_matrix_tb = self.make_density_matrix_tb(mf_model, nk=nk)
+ return add_tb(
+ meanfield(density_matrix_tb, self.h_int, n=self._ndim),
+ {self._local_key: -self.EF * np.eye(self._size)},
)
diff --git a/codes/observables.py b/codes/observables.py
index ace8f03..52621e0 100644
--- a/codes/observables.py
+++ b/codes/observables.py
@@ -1,12 +1,13 @@
import numpy as np
-def expectationValue(densityMatrix, observable):
+
+def expectation_value(density_matrix, observable):
"""
Compute the expectation value of an observable with respect to a density matrix.
Parameters
----------
- densityMatrix : dict
+ density_matrix : dict
Density matrix in tight-binding format.
observable : dict
Observable in tight-binding format.
@@ -16,4 +17,9 @@ def expectationValue(densityMatrix, observable):
float
Expectation value.
"""
- return np.sum([np.trace(densityMatrix[k] @ observable[k]) for k in frozenset(densityMatrix) & frozenset(observable)])
\ No newline at end of file
+ return np.sum(
+ [
+ np.trace(density_matrix[k] @ observable[k])
+ for k in frozenset(density_matrix) & frozenset(observable)
+ ]
+ )
diff --git a/codes/params/rparams.py b/codes/params/rparams.py
index 1fe03f9..74c5088 100644
--- a/codes/params/rparams.py
+++ b/codes/params/rparams.py
@@ -1,7 +1,12 @@
-from codes.params.matrixShaping import (complex_to_real, hop_dict_to_flat,
- real_to_complex, flat_to_hop_dict)
+from codes.params.matrixShaping import (
+ complex_to_real,
+ hop_dict_to_flat,
+ real_to_complex,
+ flat_to_hop_dict,
+)
-def mf2rParams(mf_model):
+
+def mf_to_rparams(mf_model):
"""
Convert a mean-field tight-binding model to a set of real parameters.
@@ -15,9 +20,10 @@ def mf2rParams(mf_model):
dict
Real parameters.
"""
- return complex_to_real(hop_dict_to_flat(mf_model)) # placeholder for now
+ return complex_to_real(hop_dict_to_flat(mf_model)) # placeholder for now
+
-def rParams2mf(rParams, keyList, size):
+def rparams_to_mf(rParams, key_list, size):
"""
Extract mean-field tight-binding model from a set of real parameters.
@@ -34,5 +40,5 @@ def rParams2mf(rParams, keyList, size):
Mean-field tight-binding model.
"""
- flatMatrix = real_to_complex(rParams)
- return flat_to_hop_dict(flatMatrix, (len(keyList), size, size), keyList)
\ No newline at end of file
+ flat_matrix = real_to_complex(rParams)
+ return flat_to_hop_dict(flat_matrix, (len(key_list), size, size), key_list)
diff --git a/codes/params/test_params.py b/codes/params/test_params.py
index d765bcf..66a31da 100644
--- a/codes/params/test_params.py
+++ b/codes/params/test_params.py
@@ -1,17 +1,19 @@
# %%
-from codes.params.rparams import mf2rParams, rParams2mf
+from codes.params.rparams import mf_to_rparams, rparams_to_mf
from codes.kwant_helper.utils import generate_guess
-from codes.tb.tb import compareDicts
+from codes.tb.tb import compare_dicts
import pytest
-repeatNumber = 10
+
+repeat_number = 10
# %%
ndof = 10
vectors = ((0, 0), (1, 0), (-1, 0), (0, 1), (0, -1), (1, -1), (-1, 1), (1, 1), (-1, -1))
-@pytest.mark.repeat(repeatNumber)
+
+@pytest.mark.repeat(repeat_number)
def test_parametrisation():
mf_guess = generate_guess(vectors, ndof)
- mf_params = mf2rParams(mf_guess)
- mf_new = rParams2mf(mf_params, vectors, ndof)
- compareDicts(mf_guess, mf_new)
\ No newline at end of file
+ mf_params = mf_to_rparams(mf_guess)
+ mf_new = rparams_to_mf(mf_params, vectors, ndof)
+ compare_dicts(mf_guess, mf_new)
diff --git a/codes/solvers.py b/codes/solvers.py
index c0acf56..ce83449 100644
--- a/codes/solvers.py
+++ b/codes/solvers.py
@@ -1,11 +1,11 @@
-from codes.params.rparams import mf2rParams, rParams2mf
+from codes.params.rparams import mf_to_rparams, rparams_to_mf
import scipy
from functools import partial
-from codes.tb.tb import addTb
+from codes.tb.tb import add_tb
import numpy as np
-def cost(mf_param, Model, nK=100):
+def cost(mf_param, Model, nk=100):
"""
Define the cost function for fixed point iteration.
The cost function is the difference between the input mean-field real space parametrisation
@@ -17,18 +17,18 @@ def cost(mf_param, Model, nK=100):
The mean-field real space parametrisation.
Model : Model
The model object.
- nK : int, optional
+ nk : int, optional
The number of k-points to use in the grid. The default is 100.
"""
shape = Model._size
- mf_tb = rParams2mf(mf_param, list(Model.h_int), shape)
- mf_tb_new = Model.mfield(mf_tb, nK=nK)
- mf_params_new = mf2rParams(mf_tb_new)
+ mf_tb = rparams_to_mf(mf_param, list(Model.h_int), shape)
+ mf_tb_new = Model.mfield(mf_tb, nk=nk)
+ mf_params_new = mf_to_rparams(mf_tb_new)
return mf_params_new - mf_param
def solver(
- Model, mf_guess, nK=100, optimizer=scipy.optimize.anderson, optimizer_kwargs={}
+ Model, mf_guess, nk=100, optimizer=scipy.optimize.anderson, optimizer_kwargs={}
):
"""
Solve the mean-field self-consistent equation.
@@ -39,7 +39,7 @@ def solver(
The model object.
mf_guess : numpy.array
The initial guess for the mean-field tight-binding model.
- nK : int, optional
+ nk : int, optional
The number of k-points to use in the grid. The default is 100.
optimizer : scipy.optimize, optional
The optimizer to use to solve for fixed-points. The default is scipy.optimize.anderson.
@@ -53,11 +53,11 @@ def solver(
"""
shape = Model._size
- mf_params = mf2rParams(mf_guess)
- f = partial(cost, Model=Model, nK=nK)
- result = rParams2mf(
+ mf_params = mf_to_rparams(mf_guess)
+ f = partial(cost, Model=Model, nk=nk)
+ result = rparams_to_mf(
optimizer(f, mf_params, **optimizer_kwargs), list(Model.h_int), shape
)
- Model.calculateEF()
- localKey = tuple(np.zeros((Model._ndim,), dtype=int))
- return addTb(result, {localKey: -Model.EF * np.eye(shape)})
+ Model.calculate_EF()
+ local_key = tuple(np.zeros((Model._ndim,), dtype=int))
+ return add_tb(result, {local_key: -Model.EF * np.eye(shape)})
diff --git a/codes/tb/tb.py b/codes/tb/tb.py
index b744ebc..c943d40 100644
--- a/codes/tb/tb.py
+++ b/codes/tb/tb.py
@@ -1,16 +1,17 @@
import numpy as np
-def addTb(tb1, tb2):
+
+def add_tb(tb1, tb2):
"""
Add up two tight-binding models together.
-
+
Parameters:
-----------
tb1 : dict
Tight-binding model.
tb2 : dict
Tight-binding model.
-
+
Returns:
--------
dict
@@ -18,7 +19,7 @@ def addTb(tb1, tb2):
"""
return {k: tb1.get(k, 0) + tb2.get(k, 0) for k in frozenset(tb1) | frozenset(tb2)}
-def compareDicts(dict1, dict2):
+
+def compare_dicts(dict1, dict2):
for key in dict1.keys():
assert np.allclose(dict1[key], dict2[key])
-
diff --git a/codes/tb/test_tb.py b/codes/tb/test_tb.py
index a4d442b..6fee47c 100644
--- a/codes/tb/test_tb.py
+++ b/codes/tb/test_tb.py
@@ -1,31 +1,31 @@
# %%
import numpy as np
-from codes.tb.tb import compareDicts
+from codes.tb.tb import compare_dicts
from codes.kwant_helper import utils
import itertools as it
-from codes.tb.transforms import kfunc2tb, tb2kfunc, tb2kham, tb2khamvector
+from codes.tb.transforms import kfunc_to_tb, tb_to_kfunc, tb_to_kham, tb_to_khamvector
import pytest
-repeatNumber = 10
+repeat_number = 10
# %%
ndim = 2
-maxOrder = 5
-matrixSize = 5
-nK = 10
+max_order = 5
+matrix_size = 5
+nk = 10
-@pytest.mark.repeat(repeatNumber)
+@pytest.mark.repeat(repeat_number)
def test_fourier():
- keys = [np.arange(-maxOrder + 1, maxOrder) for i in range(ndim)]
+ keys = [np.arange(-max_order + 1, max_order) for i in range(ndim)]
keys = it.product(*keys)
- h_0 = {key: (np.random.rand(matrixSize, matrixSize) - 0.5) * 2 for key in keys}
- kfunc = tb2kfunc(h_0)
- tb_new = kfunc2tb(kfunc, nK, ndim=ndim)
- compareDicts(h_0, tb_new)
+ h_0 = {key: (np.random.rand(matrix_size, matrix_size) - 0.5) * 2 for key in keys}
+ kfunc = tb_to_kfunc(h_0)
+ tb_new = kfunc_to_tb(kfunc, nk, ndim=ndim)
+ compare_dicts(h_0, tb_new)
-@pytest.mark.repeat(repeatNumber)
+@pytest.mark.repeat(repeat_number)
def test_tbkham_transform():
vectors = (
(0, 0),
@@ -41,4 +41,6 @@ def test_tbkham_transform():
ndof = 10
h_0 = utils.generate_guess(vectors, ndof)
- assert np.allclose(tb2kham(h_0, nK=nK, ndim=2), tb2khamvector(h_0, nK=nK, ndim=2))
+ assert np.allclose(
+ tb_to_kham(h_0, nk=nk, ndim=2), tb_to_khamvector(h_0, nk=nk, ndim=2)
+ )
diff --git a/codes/tb/transforms.py b/codes/tb/transforms.py
index dbd64db..6df1ada 100644
--- a/codes/tb/transforms.py
+++ b/codes/tb/transforms.py
@@ -3,7 +3,7 @@ from scipy.fftpack import ifftn
import itertools as it
-def tb2khamvector(h_0, nK, ndim):
+def tb_to_khamvector(h_0, nk, ndim):
"""
Real-space tight-binding model to hamiltonian on k-space grid.
@@ -11,7 +11,7 @@ def tb2khamvector(h_0, nK, ndim):
----------
h_0 : dict
A dictionary with real-space vectors as keys and complex np.arrays as values.
- nK : int
+ nk : int
Number of k-points along each direction.
ndim : int
Number of dimensions.
@@ -23,8 +23,8 @@ def tb2khamvector(h_0, nK, ndim):
"""
- ks = np.linspace(-np.pi, np.pi, nK, endpoint=False)
- ks = np.concatenate((ks[nK // 2 :], ks[: nK // 2]), axis=0) # shift for ifft
+ ks = np.linspace(-np.pi, np.pi, nk, endpoint=False)
+ ks = np.concatenate((ks[nk // 2 :], ks[: nk // 2]), axis=0) # shift for ifft
kgrid = np.meshgrid(ks, ks, indexing="ij")
num_keys = len(list(h_0.keys()))
@@ -40,7 +40,7 @@ def tb2khamvector(h_0, nK, ndim):
return np.sum(tb_array * k_dependency, axis=0)
-def tb2kfunc(h_0):
+def tb_to_kfunc(h_0):
"""
Fourier transforms a real-space tight-binding model to a k-space function.
@@ -64,13 +64,13 @@ def tb2kfunc(h_0):
return bloch_ham
-def ifftn2tb(ifftArray):
+def ifftn_to_tb(ifft_array):
"""
Converts an array from ifftn to a tight-binding model format.
Parameters
----------
- ifftArray : ndarray
+ ifft_array : ndarray
An array obtained from ifftn.
Returns
@@ -79,14 +79,14 @@ def ifftn2tb(ifftArray):
A dictionary with real-space vectors as keys and complex np.arrays as values.
"""
- size = ifftArray.shape[:-2]
+ size = ifft_array.shape[:-2]
keys = [np.arange(-size[0] // 2 + 1, size[0] // 2) for i in range(len(size))]
keys = it.product(*keys)
- return {tuple(k): ifftArray[tuple(k)] for k in keys}
+ return {tuple(k): ifft_array[tuple(k)] for k in keys}
-def kfunc2kham(nk, hk, dim, return_ks=False, hermitian=True):
+def kfunc_to_kham(nk, hk, dim, return_ks=False, hermitian=True):
"""
Evaluates Hamiltonian on a k-point grid.
@@ -132,13 +132,13 @@ def kfunc2kham(nk, hk, dim, return_ks=False, hermitian=True):
return ham.reshape(*shape)
-def tb2kham(h_0, nK=200, ndim=1):
- kfunc = tb2kfunc(h_0)
- kham = kfunc2kham(nK, kfunc, ndim)
+def tb_to_kham(h_0, nk=200, ndim=1):
+ kfunc = tb_to_kfunc(h_0)
+ kham = kfunc_to_kham(nk, kfunc, ndim)
return kham
-def kfunc2tb(kfunc, nSamples, ndim=1):
+def kfunc_to_tb(kfunc, n_samples, ndim=1):
"""
Applies FFT on a k-space function to obtain a real-space components.
@@ -146,7 +146,7 @@ def kfunc2tb(kfunc, nSamples, ndim=1):
----------
kfunc : function
A function that takes a k-space vector and returns a np.array.
- nSamples : int
+ n_samples : int
Number of samples to take in k-space.
Returns
@@ -157,23 +157,23 @@ def kfunc2tb(kfunc, nSamples, ndim=1):
"""
ks = np.linspace(
- -np.pi, np.pi, nSamples, endpoint=False
- ) # for now nSamples need to be even such that 0 is in the middle
+ -np.pi, np.pi, n_samples, endpoint=False
+ ) # for now n_samples need to be even such that 0 is in the middle
ks = np.concatenate(
- (ks[nSamples // 2 :], ks[: nSamples // 2]), axis=0
+ (ks[n_samples // 2 :], ks[: n_samples // 2]), axis=0
) # shift for ifft
if ndim == 1:
- kfuncOnGrid = np.array([kfunc(k) for k in ks])
+ kfunc_on_grid = np.array([kfunc(k) for k in ks])
if ndim == 2:
- kfuncOnGrid = np.array([[kfunc((kx, ky)) for ky in ks] for kx in ks])
+ kfunc_on_grid = np.array([[kfunc((kx, ky)) for ky in ks] for kx in ks])
if ndim > 2:
raise NotImplementedError("n > 2 not implemented")
- ifftnArray = ifftn(kfuncOnGrid, axes=np.arange(ndim))
- return ifftn2tb(ifftnArray)
+ ifftn_array = ifftn(kfunc_on_grid, axes=np.arange(ndim))
+ return ifftn_to_tb(ifftn_array)
-def hk2h_0(hk, hopping_vecs, ks=None):
+def hk_to_h0(hk, hopping_vecs, ks=None):
"""
Extract hopping matrices from Bloch Hamiltonian.
diff --git a/codes/tb/utils.py b/codes/tb/utils.py
index 0656906..1d00831 100644
--- a/codes/tb/utils.py
+++ b/codes/tb/utils.py
@@ -1,32 +1,33 @@
import numpy as np
-from codes.tb.transforms import tb2kfunc
+from codes.tb.transforms import tb_to_kfunc
import itertools as it
-def compute_gap(h, E_F=0, n=100):
+
+def compute_gap(h, fermi_energy=0, n=100):
"""
- Compute gap.
+ Compute gap.
- Parameters:
- -----------
- h : dict
- Tight-binding model for which to compute the gap.
- E_F : float
- Fermi energy.
- n : int
- Number of k-points to sample along each dimension.
+ Parameters:
+ -----------
+ h : dict
+ Tight-binding model for which to compute the gap.
+ fermi_energy : float
+ Fermi energy.
+ n : int
+ Number of k-points to sample along each dimension.
- Returns:
- --------
- gap : float
- Indirect gap.
+ Returns:
+ --------
+ gap : float
+ Indirect gap.
"""
ndim = len(list(h)[0])
- hkfunc = tb2kfunc(h)
- kArray = np.linspace(0, 2*np.pi, n)
- kGrid = list(it.product(*[kArray for i in range(ndim)]))
- kham = np.array([hkfunc(k) for k in kGrid])
+ hkfunc = tb_to_kfunc(h)
+ k_array = np.linspace(0, 2 * np.pi, n)
+ kgrid = list(it.product(*[k_array for i in range(ndim)]))
+ kham = np.array([hkfunc(k) for k in kgrid])
vals = np.linalg.eigvalsh(kham)
- emax = np.max(vals[vals <= E_F])
- emin = np.min(vals[vals > E_F])
- return np.abs(emin - emax)
\ No newline at end of file
+ emax = np.max(vals[vals <= fermi_energy])
+ emin = np.min(vals[vals > fermi_energy])
+ return np.abs(emin - emax)
diff --git a/codes/test_graphene.py b/codes/test_graphene.py
index 59769cc..1ebcd41 100644
--- a/codes/test_graphene.py
+++ b/codes/test_graphene.py
@@ -5,10 +5,10 @@ from codes.solvers import solver
from codes import kwant_examples
from codes.kwant_helper import utils
from codes.tb.utils import compute_gap
-from codes.tb.tb import addTb
+from codes.tb.tb import add_tb
import pytest
-repeatNumber = 10
+repeat_number = 10
# %%
graphene_builder, int_builder = kwant_examples.graphene_extended_hubbard()
h_0 = utils.builder2tb(graphene_builder)
@@ -31,39 +31,39 @@ def gap_prediction(U, V):
params = {"U": U, "V": V}
# Compare to phase diagram in https://arxiv.org/pdf/1204.4531.pdf
- upperPhaseLine = 0.181 * U + 0.416
- lowerPhaseLine = 1.707 * U - 3.823
- triplePoint = (2.78, 0.92)
+ upper_phase_line = 0.181 * U + 0.416
+ lower_phase_line = 1.707 * U - 3.823
+ triple_point = (2.78, 0.92)
gapped = False
- if triplePoint < (U, V):
+ if triple_point < (U, V):
gapped = True
- elif (upperPhaseLine < V) | (lowerPhaseLine > V):
+ elif (upper_phase_line < V) | (lower_phase_line > V):
gapped = True
# the mean-field calculation
filling = 2
- nK = 20
+ nk = 20
h_int = utils.builder2tb(int_builder, params)
guess = utils.generate_guess(frozenset(h_int), len(list(h_0.values())[0]))
model = Model(h_0, h_int, filling)
- mf_sol = solver(model, guess, nK=nK, optimizer_kwargs={"verbose": True, "M": 0})
- gap = compute_gap(addTb(h_0, mf_sol), n=100)
+ mf_sol = solver(model, guess, nk=nk, optimizer_kwargs={"verbose": True, "M": 0})
+ gap = compute_gap(add_tb(h_0, mf_sol), n=100)
# Check if the gap is predicted correctly
if gap > 0.1:
- gappedPredicted = True
+ gapped_predicted = True
else:
- gappedPredicted = False
+ gapped_predicted = False
assert (
- gapped == gappedPredicted
+ gapped == gapped_predicted
), f"Mean-field theory failed to predict the gap for U = {U}, V = {V}"
# %%
-@pytest.mark.repeat(repeatNumber)
+@pytest.mark.repeat(repeat_number)
def test_gap():
U = np.random.uniform(0, 2)
V = np.random.uniform(0, 1)
diff --git a/examples/tEnergyTest.ipynb b/examples/tEnergyTest.ipynb
index 6cf315b..80a5a8b 100644
--- a/examples/tEnergyTest.ipynb
+++ b/examples/tEnergyTest.ipynb
@@ -64,11 +64,11 @@
" )\n",
" vals, vecs = np.linalg.eigh(tb_mf_k)\n",
" EF = utils.get_fermi_energy(vals, filling)\n",
- " densityMatrix = hf.density_matrix(vals, vecs, EF)\n",
+ " density_matrix = hf.density_matrix(vals, vecs, EF)\n",
"\n",
- " return tb_mf_k, densityMatrix, _model.H_int\n",
+ " return tb_mf_k, density_matrix, _model.H_int\n",
"\n",
- "tb_mf0, densityMatrix0, H_int0 = groundstate(U0)\n",
+ "tb_mf0, density_matrix0, H_int0 = groundstate(U0)\n",
"mf0 = tb_mf0 - hamiltonians_0\n",
"\n",
"\n",
@@ -77,10 +77,10 @@
" hamiltonian = hamiltonians_0 + mf0 * alpha\n",
" vals, vecs = np.linalg.eigh(hamiltonian)\n",
" EF = utils.get_fermi_energy(vals, filling)\n",
- " densityMatrix = hf.density_matrix(vals, vecs, EF)\n",
+ " density_matrix = hf.density_matrix(vals, vecs, EF)\n",
" return hf.total_energy(\n",
" hamiltonians_0 + np.sign(alpha) * mf0,\n",
- " densityMatrix,\n",
+ " density_matrix,\n",
" )"
]
},
diff --git a/examples/testInterface.ipynb b/examples/testInterface.ipynb
index 0bec84a..c3bf960 100644
--- a/examples/testInterface.ipynb
+++ b/examples/testInterface.ipynb
@@ -49,7 +49,7 @@
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[16], line 10\u001b[0m\n\u001b[1;32m 8\u001b[0m mf_model \u001b[38;5;241m=\u001b[39m {(\u001b[38;5;241m0\u001b[39m, \u001b[38;5;241m0\u001b[39m) : guess}\n\u001b[1;32m 9\u001b[0m tb \u001b[38;5;241m=\u001b[39m Model(h_0, h_int, filling)\n\u001b[0;32m---> 10\u001b[0m mf_sol \u001b[38;5;241m=\u001b[39m \u001b[43msolver\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtb\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmf_model\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;241;43m20\u001b[39;49m\u001b[43m)\u001b[49m \u001b[38;5;66;03m# does not converge as fast, something is wrong in 2D\u001b[39;00m\n",
- "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/solvers.py:59\u001b[0m, in \u001b[0;36msolver\u001b[0;34m(Model, mf_guess, nK, optimizer, optimizer_kwargs)\u001b[0m\n\u001b[1;32m 56\u001b[0m mf_params \u001b[38;5;241m=\u001b[39m mf2rParams(mf_guess)\n\u001b[1;32m 57\u001b[0m f \u001b[38;5;241m=\u001b[39m partial(cost, Model\u001b[38;5;241m=\u001b[39mModel, nK\u001b[38;5;241m=\u001b[39mnK)\n\u001b[1;32m 58\u001b[0m result \u001b[38;5;241m=\u001b[39m rParams2mf(\n\u001b[0;32m---> 59\u001b[0m \u001b[43moptimizer\u001b[49m\u001b[43m(\u001b[49m\u001b[43mf\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmf_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43moptimizer_kwargs\u001b[49m\u001b[43m)\u001b[49m, \u001b[38;5;28mlist\u001b[39m(Model\u001b[38;5;241m.\u001b[39mh_int), shape\n\u001b[1;32m 60\u001b[0m )\n\u001b[1;32m 61\u001b[0m Model\u001b[38;5;241m.\u001b[39mcalculateEF(nK\u001b[38;5;241m=\u001b[39mnK)\n\u001b[1;32m 62\u001b[0m localKey \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mtuple\u001b[39m(np\u001b[38;5;241m.\u001b[39mzeros((Model\u001b[38;5;241m.\u001b[39m_ndim,), dtype\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mint\u001b[39m))\n",
+ "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/solvers.py:59\u001b[0m, in \u001b[0;36msolver\u001b[0;34m(Model, mf_guess, nK, optimizer, optimizer_kwargs)\u001b[0m\n\u001b[1;32m 56\u001b[0m mf_params \u001b[38;5;241m=\u001b[39m mf2rParams(mf_guess)\n\u001b[1;32m 57\u001b[0m f \u001b[38;5;241m=\u001b[39m partial(cost, Model\u001b[38;5;241m=\u001b[39mModel, nK\u001b[38;5;241m=\u001b[39mnK)\n\u001b[1;32m 58\u001b[0m result \u001b[38;5;241m=\u001b[39m rParams2mf(\n\u001b[0;32m---> 59\u001b[0m \u001b[43moptimizer\u001b[49m\u001b[43m(\u001b[49m\u001b[43mf\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmf_params\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43moptimizer_kwargs\u001b[49m\u001b[43m)\u001b[49m, \u001b[38;5;28mlist\u001b[39m(Model\u001b[38;5;241m.\u001b[39mh_int), shape\n\u001b[1;32m 60\u001b[0m )\n\u001b[1;32m 61\u001b[0m Model\u001b[38;5;241m.\u001b[39mcalculateEF(nK\u001b[38;5;241m=\u001b[39mnK)\n\u001b[1;32m 62\u001b[0m local_key \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mtuple\u001b[39m(np\u001b[38;5;241m.\u001b[39mzeros((Model\u001b[38;5;241m.\u001b[39m_ndim,), dtype\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mint\u001b[39m))\n",
"File \u001b[0;32m<string>:6\u001b[0m, in \u001b[0;36manderson\u001b[0;34m(F, xin, iter, alpha, w0, M, verbose, maxiter, f_tol, f_rtol, x_tol, x_rtol, tol_norm, line_search, callback, **kw)\u001b[0m\n",
"File \u001b[0;32m~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:214\u001b[0m, in \u001b[0;36mnonlin_solve\u001b[0;34m(F, x0, jacobian, iter, verbose, maxiter, f_tol, f_rtol, x_tol, x_rtol, tol_norm, line_search, callback, full_output, raise_exception)\u001b[0m\n\u001b[1;32m 212\u001b[0m \u001b[38;5;66;03m# Line search, or Newton step\u001b[39;00m\n\u001b[1;32m 213\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m line_search:\n\u001b[0;32m--> 214\u001b[0m s, x, Fx, Fx_norm_new \u001b[38;5;241m=\u001b[39m \u001b[43m_nonlin_line_search\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfunc\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mFx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mdx\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 215\u001b[0m \u001b[43m \u001b[49m\u001b[43mline_search\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 216\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 217\u001b[0m s \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m1.0\u001b[39m\n",
"File \u001b[0;32m~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:293\u001b[0m, in \u001b[0;36m_nonlin_line_search\u001b[0;34m(func, x, Fx, dx, search_type, rdiff, smin)\u001b[0m\n\u001b[1;32m 290\u001b[0m s, phi1, phi0 \u001b[38;5;241m=\u001b[39m scalar_search_wolfe1(phi, derphi, tmp_phi[\u001b[38;5;241m0\u001b[39m],\n\u001b[1;32m 291\u001b[0m xtol\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m1e-2\u001b[39m, amin\u001b[38;5;241m=\u001b[39msmin)\n\u001b[1;32m 292\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m search_type \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m'\u001b[39m\u001b[38;5;124marmijo\u001b[39m\u001b[38;5;124m'\u001b[39m:\n\u001b[0;32m--> 293\u001b[0m s, phi1 \u001b[38;5;241m=\u001b[39m \u001b[43mscalar_search_armijo\u001b[49m\u001b[43m(\u001b[49m\u001b[43mphi\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mtmp_phi\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m-\u001b[39;49m\u001b[43mtmp_phi\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 294\u001b[0m \u001b[43m \u001b[49m\u001b[43mamin\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43msmin\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 296\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m s \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 297\u001b[0m \u001b[38;5;66;03m# XXX: No suitable step length found. Take the full Newton step,\u001b[39;00m\n\u001b[1;32m 298\u001b[0m \u001b[38;5;66;03m# and hope for the best.\u001b[39;00m\n\u001b[1;32m 299\u001b[0m s \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m1.0\u001b[39m\n",
@@ -57,10 +57,10 @@
"File \u001b[0;32m~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:277\u001b[0m, in \u001b[0;36m_nonlin_line_search.<locals>.phi\u001b[0;34m(s, store)\u001b[0m\n\u001b[1;32m 275\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m tmp_phi[\u001b[38;5;241m0\u001b[39m]\n\u001b[1;32m 276\u001b[0m xt \u001b[38;5;241m=\u001b[39m x \u001b[38;5;241m+\u001b[39m s\u001b[38;5;241m*\u001b[39mdx\n\u001b[0;32m--> 277\u001b[0m v \u001b[38;5;241m=\u001b[39m \u001b[43mfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43mxt\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 278\u001b[0m p \u001b[38;5;241m=\u001b[39m _safe_norm(v)\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39m\u001b[38;5;241m2\u001b[39m\n\u001b[1;32m 279\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m store:\n",
"File \u001b[0;32m~/mambaforge/lib/python3.11/site-packages/scipy/optimize/_nonlin.py:168\u001b[0m, in \u001b[0;36mnonlin_solve.<locals>.func\u001b[0;34m(z)\u001b[0m\n\u001b[1;32m 167\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mfunc\u001b[39m(z):\n\u001b[0;32m--> 168\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m _as_inexact(\u001b[43mF\u001b[49m\u001b[43m(\u001b[49m\u001b[43m_array_like\u001b[49m\u001b[43m(\u001b[49m\u001b[43mz\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mx0\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m)\u001b[38;5;241m.\u001b[39mflatten()\n",
"File \u001b[0;32m~/Projects/kwant-scf/examples/codes/solvers.py:25\u001b[0m, in \u001b[0;36mcost\u001b[0;34m(mf_param, Model, nK)\u001b[0m\n\u001b[1;32m 23\u001b[0m shape \u001b[38;5;241m=\u001b[39m Model\u001b[38;5;241m.\u001b[39m_size\n\u001b[1;32m 24\u001b[0m mf_tb \u001b[38;5;241m=\u001b[39m rParams2mf(mf_param, \u001b[38;5;28mlist\u001b[39m(Model\u001b[38;5;241m.\u001b[39mh_int), shape)\n\u001b[0;32m---> 25\u001b[0m mf_tb_new \u001b[38;5;241m=\u001b[39m \u001b[43mModel\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmfieldFFT\u001b[49m\u001b[43m(\u001b[49m\u001b[43mmf_tb\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnK\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 26\u001b[0m mf_params_new \u001b[38;5;241m=\u001b[39m mf2rParams(mf_tb_new)\n\u001b[1;32m 27\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m mf_params_new \u001b[38;5;241m-\u001b[39m mf_param\n",
- "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:34\u001b[0m, in \u001b[0;36mModel.mfieldFFT\u001b[0;34m(self, mf_model, nK)\u001b[0m\n\u001b[1;32m 33\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mmfieldFFT\u001b[39m(\u001b[38;5;28mself\u001b[39m, mf_model, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[0;32m---> 34\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdensityMatrix \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmakeDensityMatrix\u001b[49m\u001b[43m(\u001b[49m\u001b[43mmf_model\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m addTb(\n\u001b[1;32m 36\u001b[0m meanFieldFFT(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdensityMatrix, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mh_int, n\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_ndim, nK\u001b[38;5;241m=\u001b[39mnK),\n\u001b[1;32m 37\u001b[0m {\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_localKey: \u001b[38;5;241m-\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39meye(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_size)},\n\u001b[1;32m 38\u001b[0m )\n",
- "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:20\u001b[0m, in \u001b[0;36mModel.makeDensityMatrix\u001b[0;34m(self, mf_model, nK)\u001b[0m\n\u001b[1;32m 18\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mmakeDensityMatrix\u001b[39m(\u001b[38;5;28mself\u001b[39m, mf_model, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[1;32m 19\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhkfunc \u001b[38;5;241m=\u001b[39m tb2kfunc(addTb(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mh_0, mf_model))\n\u001b[0;32m---> 20\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcalculateEF\u001b[49m\u001b[43m(\u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnK\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 21\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m densityMatrixGenerator(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhkfunc, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF)\n",
- "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:24\u001b[0m, in \u001b[0;36mModel.calculateEF\u001b[0;34m(self, nK)\u001b[0m\n\u001b[1;32m 23\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mcalculateEF\u001b[39m(\u001b[38;5;28mself\u001b[39m, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[0;32m---> 24\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF \u001b[38;5;241m=\u001b[39m \u001b[43mfermiOnGrid\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mhkfunc\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfilling\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnK\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mndim\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_ndim\u001b[49m\u001b[43m)\u001b[49m\n",
- "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/mf.py:54\u001b[0m, in \u001b[0;36mfermiOnGrid\u001b[0;34m(hkfunc, filling, nK, ndim)\u001b[0m\n\u001b[1;32m 52\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([hkfunc(k) \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 53\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ndim \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[0;32m---> 54\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray(\u001b[43m[\u001b[49m\u001b[43m[\u001b[49m\u001b[43mhkfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43m(\u001b[49m\u001b[43mkx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkx\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mks\u001b[49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mks\u001b[49m\u001b[43m]\u001b[49m)\n\u001b[1;32m 55\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m ndim \u001b[38;5;241m>\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[1;32m 56\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mNotImplementedError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mFermi energy calculation is not implemented for ndim > 2\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
+ "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:34\u001b[0m, in \u001b[0;36mModel.mfieldFFT\u001b[0;34m(self, mf_model, nK)\u001b[0m\n\u001b[1;32m 33\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mmfieldFFT\u001b[39m(\u001b[38;5;28mself\u001b[39m, mf_model, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[0;32m---> 34\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdensity_matrix \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mmakedensity_matrix\u001b[49m\u001b[43m(\u001b[49m\u001b[43mmf_model\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m addTb(\n\u001b[1;32m 36\u001b[0m meanFieldFFT(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mdensity_matrix, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mh_int, n\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_ndim, nK\u001b[38;5;241m=\u001b[39mnK),\n\u001b[1;32m 37\u001b[0m {\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_local_key: \u001b[38;5;241m-\u001b[39m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39meye(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_size)},\n\u001b[1;32m 38\u001b[0m )\n",
+ "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:20\u001b[0m, in \u001b[0;36mModel.makedensity_matrix\u001b[0;34m(self, mf_model, nK)\u001b[0m\n\u001b[1;32m 18\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mmakedensity_matrix\u001b[39m(\u001b[38;5;28mself\u001b[39m, mf_model, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[1;32m 19\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhkfunc \u001b[38;5;241m=\u001b[39m tb2kfunc(addTb(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mh_0, mf_model))\n\u001b[0;32m---> 20\u001b[0m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mcalculateEF\u001b[49m\u001b[43m(\u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnK\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 21\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m density_matrixGenerator(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mhkfunc, \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF)\n",
+ "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/model.py:24\u001b[0m, in \u001b[0;36mModel.calculateEF\u001b[0;34m(self, nK)\u001b[0m\n\u001b[1;32m 23\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mcalculateEF\u001b[39m(\u001b[38;5;28mself\u001b[39m, nK\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m200\u001b[39m):\n\u001b[0;32m---> 24\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mEF \u001b[38;5;241m=\u001b[39m \u001b[43mfermi_on_grid\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mhkfunc\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfilling\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnK\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mnK\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mndim\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_ndim\u001b[49m\u001b[43m)\u001b[49m\n",
+ "File \u001b[0;32m~/Projects/kwant-scf/examples/codes/mf.py:54\u001b[0m, in \u001b[0;36mfermi_on_grid\u001b[0;34m(hkfunc, filling, nK, ndim)\u001b[0m\n\u001b[1;32m 52\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([hkfunc(k) \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 53\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ndim \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[0;32m---> 54\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray(\u001b[43m[\u001b[49m\u001b[43m[\u001b[49m\u001b[43mhkfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43m(\u001b[49m\u001b[43mkx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkx\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mks\u001b[49m\u001b[43m]\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mks\u001b[49m\u001b[43m]\u001b[49m)\n\u001b[1;32m 55\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m ndim \u001b[38;5;241m>\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[1;32m 56\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mNotImplementedError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mFermi energy calculation is not implemented for ndim > 2\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m~/Projects/kwant-scf/examples/codes/mf.py:54\u001b[0m, in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m 52\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([hkfunc(k) \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 53\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ndim \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[0;32m---> 54\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([\u001b[43m[\u001b[49m\u001b[43mhkfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43m(\u001b[49m\u001b[43mkx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43;01mfor\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mkx\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;129;43;01min\u001b[39;49;00m\u001b[43m \u001b[49m\u001b[43mks\u001b[49m\u001b[43m]\u001b[49m \u001b[38;5;28;01mfor\u001b[39;00m ky \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 55\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m ndim \u001b[38;5;241m>\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[1;32m 56\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mNotImplementedError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mFermi energy calculation is not implemented for ndim > 2\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m~/Projects/kwant-scf/examples/codes/mf.py:54\u001b[0m, in \u001b[0;36m<listcomp>\u001b[0;34m(.0)\u001b[0m\n\u001b[1;32m 52\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([hkfunc(k) \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 53\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ndim \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[0;32m---> 54\u001b[0m hkarray \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39marray([[\u001b[43mhkfunc\u001b[49m\u001b[43m(\u001b[49m\u001b[43m(\u001b[49m\u001b[43mkx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mky\u001b[49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;28;01mfor\u001b[39;00m kx \u001b[38;5;129;01min\u001b[39;00m ks] \u001b[38;5;28;01mfor\u001b[39;00m ky \u001b[38;5;129;01min\u001b[39;00m ks])\n\u001b[1;32m 55\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m ndim \u001b[38;5;241m>\u001b[39m \u001b[38;5;241m2\u001b[39m:\n\u001b[1;32m 56\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mNotImplementedError\u001b[39;00m(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mFermi energy calculation is not implemented for ndim > 2\u001b[39m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m~/Projects/kwant-scf/examples/codes/tb/transforms.py:24\u001b[0m, in \u001b[0;36mtb2kfunc.<locals>.bloch_ham\u001b[0;34m(k)\u001b[0m\n\u001b[1;32m 22\u001b[0m ham \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m0\u001b[39m\n\u001b[1;32m 23\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m vector \u001b[38;5;129;01min\u001b[39;00m h_0\u001b[38;5;241m.\u001b[39mkeys():\n\u001b[0;32m---> 24\u001b[0m ham \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m h_0[vector] \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39mexp(\n\u001b[1;32m 25\u001b[0m \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m1\u001b[39mj \u001b[38;5;241m*\u001b[39m np\u001b[38;5;241m.\u001b[39mdot(k, np\u001b[38;5;241m.\u001b[39marray(vector, dtype\u001b[38;5;241m=\u001b[39m\u001b[38;5;28mfloat\u001b[39m))\n\u001b[1;32m 26\u001b[0m )\n\u001b[1;32m 27\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m ham\n",
diff --git a/profiling/graphene.py b/profiling/graphene.py
index a82e382..9731d90 100644
--- a/profiling/graphene.py
+++ b/profiling/graphene.py
@@ -12,7 +12,7 @@ graphene_builder, int_builder = kwant_examples.graphene_extended_hubbard()
params = {"U": 0.5, "V": 1.1}
filling = 2
-nK = 600
+nk = 600
h_int = utils.builder2tb(int_builder, params)
h_0 = utils.builder2tb(graphene_builder)
@@ -22,7 +22,7 @@ model = Model(h_0, h_int, filling)
def scf_loop():
- model.mfield(guess, nK=nK)
+ model.mfield(guess, nk=nk)
# %% Memory profile
@@ -40,12 +40,12 @@ profiler.write_html(path="timeProfile.html")
# %%
number = 1
-timeSCF = timeit.timeit(scf_loop, number=number) / number
+time_scf = timeit.timeit(scf_loop, number=number) / number
-H = np.random.rand(nK, nK)
+H = np.random.rand(nk, nk)
H += H.T.conj()
-timeDiag = timeit.timeit(lambda: np.linalg.eigh(H), number=number) / number
+time_diag = timeit.timeit(lambda: np.linalg.eigh(H), number=number) / number
print(
- f"Single SCF loop takes {timeSCF} whereas a single diagonalization of a corresponding system takes {timeDiag}"
+ f"Single SCF loop takes {time_scf} whereas a single diagonalization of a corresponding system takes {time_diag}"
)
--
GitLab