From 81cc50c576f72b44d0afd585ada3d9436c9e3204 Mon Sep 17 00:00:00 2001
From: Kostas Vilkelis <kostasvilkelis@gmail.com>
Date: Tue, 7 May 2024 01:52:22 +0200
Subject: [PATCH] wrap up package references
---
docs/source/documentation/pymf.md | 71 ++++++++++++++++++++++++++++++-
pymf/kwant_helper/utils.py | 26 ++++++-----
pymf/mf.py | 16 ++++---
pymf/model.py | 13 +++---
pymf/tb/utils.py | 3 +-
5 files changed, 105 insertions(+), 24 deletions(-)
diff --git a/docs/source/documentation/pymf.md b/docs/source/documentation/pymf.md
index d9d0456..5296317 100644
--- a/docs/source/documentation/pymf.md
+++ b/docs/source/documentation/pymf.md
@@ -1,7 +1,76 @@
# Package reference
+## Interactive problem definition
+
+To define the interactive problem, we use the following class:
+
+```{eval-rst}
+.. autoclass:: pymf.model.Model
+ :members: mfield
+```
+
+## Mean-field and density matrix
+
+```{eval-rst}
+.. automodule:: pymf.mf
+ :members: meanfield, construct_density_matrix, construct_density_matrix_kgrid, fermi_on_grid
+ :show-inheritance:
+```
+
+## Observables
+
+```{eval-rst}
+.. automodule:: pymf.observables
+ :members: expectation_value
+ :show-inheritance:
+```
+
+## Solvers
+
+```{eval-rst}
+.. automodule:: pymf.solvers
+ :members: solver, cost
+ :show-inheritance:
+```
+
+## Tight-binding dictionary
+
+### Manipulation
+
+```{eval-rst}
+.. automodule:: pymf.tb.tb
+ :members: add_tb, scale_tb
+ :show-inheritance:
+```
+
+### Brillouin zone transformations
+
+```{eval-rst}
+.. automodule:: pymf.tb.transforms
+ :members:
+ :show-inheritance:
+```
+
+### Parametrisation
+
+```{eval-rst}
+.. automodule:: pymf.params.rparams
+ :members:
+ :show-inheritance:
+```
+
+### Utility functions
+
+```{eval-rst}
+.. automodule:: pymf.tb.utils
+ :members:
+ :show-inheritance:
+```
+
+## `kwant` interface
+
```{eval-rst}
-.. automodule:: pymf
+.. automodule:: pymf.kwant_helper.utils
:members:
:show-inheritance:
```
diff --git a/pymf/kwant_helper/utils.py b/pymf/kwant_helper/utils.py
index 2a0a89e..7f4b491 100644
--- a/pymf/kwant_helper/utils.py
+++ b/pymf/kwant_helper/utils.py
@@ -5,14 +5,16 @@ from typing import Callable
from pymf.tb.tb import tb_type
import kwant
+import kwant.lattice
+import kwant.builder
import numpy as np
from scipy.sparse import coo_array
def builder_to_tb(
- builder: kwant.Builder, params: dict = {}, return_data: bool = False
+ builder: kwant.builder.Builder, params: dict = {}, return_data: bool = False
) -> tb_type:
- """Construct a tight-binding dictionary from a `kwant.Builder` system.
+ """Construct a tight-binding dictionary from a `kwant.builder.Builder` system.
Parameters
----------
@@ -25,9 +27,9 @@ def builder_to_tb(
Returns
-------
- h_0 :
+ :
Tight-binding dictionary that corresponds to the builder.
- data :
+ :
Data with sites and number of orbitals. Only if `return_data=True`.
"""
builder = copy(builder)
@@ -129,19 +131,19 @@ def builder_to_tb(
def build_interacting_syst(
- builder: kwant.Builder,
- lattice: kwant.lattice,
+ builder: kwant.builder.Builder,
+ lattice: kwant.lattice.Polyatomic,
func_onsite: Callable,
func_hop: Callable,
max_neighbor: int = 1,
-) -> kwant.Builder:
+) -> kwant.builder.Builder:
"""
Construct an auxiliary `kwant` system that encodes the interactions.
Parameters
----------
builder :
- Non-interacting `kwant` system.
+ Non-interacting `kwant.builder.Builder` system.
lattice :
Lattice of the system.
func_onsite :
@@ -154,10 +156,12 @@ def build_interacting_syst(
Returns
-------
- int_builder :
- Auxiliary `kwant.Builder` that encodes the interactions of the system.
+ :
+ Auxiliary `kwant.builder.Builder` that encodes the interactions of the system.
"""
- int_builder = kwant.Builder(kwant.TranslationalSymmetry(*builder.symmetry.periods))
+ int_builder = kwant.builder.Builder(
+ kwant.lattice.TranslationalSymmetry(*builder.symmetry.periods)
+ )
int_builder[builder.sites()] = func_onsite
for neighbors in range(max_neighbor):
int_builder[lattice.neighbors(neighbors + 1)] = func_hop
diff --git a/pymf/mf.py b/pymf/mf.py
index dd21ccd..33b6168 100644
--- a/pymf/mf.py
+++ b/pymf/mf.py
@@ -38,7 +38,7 @@ def construct_density_matrix_kgrid(
def construct_density_matrix(
h: tb_type, filling: float, nk: int
) -> Tuple[tb_type, float]:
- """Compute the density matrix in real-space tight-binding format.
+ """Compute the real-space density matrix tight-binding dictionary.
Parameters
----------
@@ -78,15 +78,19 @@ def meanfield(density_matrix: tb_type, h_int: tb_type) -> tb_type:
Density matrix tight-binding dictionary.
h_int :
Interaction hermitian Hamiltonian tight-binding dictionary.
- The interaction must be of density-density type, h_int[R][i, j] * c_i^dagger(R) c_j^dagger(0) c_j(0) c_i(R).
- For example in 1D system with ndof internal degrees of freedom,
- h_int[(2,)] = U * np.ones((ndof, ndof)) is a Coulomb repulsion interaction
- with strength U between unit cells separated by 2 lattice vectors, where
- the interaction is the same between all internal degrees of freedom.
Returns
-------
:
Mean-field correction tight-binding dictionary.
+
+ Notes
+ -----
+
+ The interaction h_int must be of density-density type.
+ For example in 1D system with ndof internal degrees of freedom,
+ h_int[(2,)] = U * np.ones((ndof, ndof)) is a Coulomb repulsion interaction
+ with strength U between unit cells separated by 2 lattice vectors, where
+ the interaction is the same between all internal degrees of freedom.
"""
n = len(list(density_matrix)[0])
local_key = tuple(np.zeros((n,), dtype=int))
diff --git a/pymf/model.py b/pymf/model.py
index 4ca80df..21e6783 100644
--- a/pymf/model.py
+++ b/pymf/model.py
@@ -44,14 +44,17 @@ class Model:
Non-interacting hermitian Hamiltonian tight-binding dictionary.
h_int :
Interaction hermitian Hamiltonian tight-binding dictionary.
- The interaction must be of density-density type, h_int[R][i, j] * c_i^dagger(R) c_j^dagger(0) c_j(0) c_i(R).
- For example in 1D system with ndof internal degrees of freedom,
- h_int[(2,)] = U * np.ones((ndof, ndof)) is a Coulomb repulsion interaction
- with strength U between unit cells separated by 2 lattice vectors, where
- the interaction is the same between all internal degrees of freedom.
filling :
Number of particles in a unit cell.
Used to determine the Fermi level.
+
+ Notes
+ -----
+ The interaction h_int must be of density-density type.
+ For example in 1D system with ndof internal degrees of freedom,
+ h_int[(2,)] = U * np.ones((ndof, ndof)) is a Coulomb repulsion interaction
+ with strength U between unit cells separated by 2 lattice vectors, where
+ the interaction is the same between all internal degrees of freedom.
"""
def __init__(self, h_0: tb_type, h_int: tb_type, filling: float) -> None:
diff --git a/pymf/tb/utils.py b/pymf/tb/utils.py
index e8e80b8..d8be775 100644
--- a/pymf/tb/utils.py
+++ b/pymf/tb/utils.py
@@ -53,7 +53,8 @@ def generate_tb_keys(cutoff: int, dim: int) -> list[tuple[None] | tuple[int, ...
Returns
-------
- List of generated tight-binding dictionary keys up to a cutoff.
+ :
+ List of generated tight-binding dictionary keys up to a cutoff.
"""
return [*product(*([[*range(-cutoff, cutoff + 1)]] * dim))]
--
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