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Pablo Piskunow
kwant
Commits
875b2d4f
Commit
875b2d4f
authored
May 14, 2017
by
Christoph Groth
Browse files
review what's new for v1.3
parent
bcee5913
Changes
1
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doc/source/pre/whatsnew/1.3.rst
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...
@@ -2,12 +2,83 @@ What's new in Kwant 1.3
...
@@ -2,12 +2,83 @@ What's new in Kwant 1.3
=======================
=======================
This article explains the user-visible changes in Kwant 1.3.
This article explains the user-visible changes in Kwant 1.3.
Please consult
the `full list of changes
in Kwant
See also
the `full list of changes
up to the most recent bugfix
<https://gitlab.kwant-project.org/kwant/kwant/compare/v1.3.0...stable>`_ for
release of the 1.3 series
all the changes up to the most recent bugfix release
.
<https://gitlab.kwant-project.org/kwant/kwant/compare/v1.3.0...latest-1.3>`_
.
Onsite/hopping functions can depend on different parameters
Using high-symmetry builders as models
-----------------------------------------------------------
--------------------------------------
Builders now have a `~kwant.builder.Builder.fill` method that fills a builder
instance with copies of a template builder. This can be used to "cut out"
shapes from high-symmetry models, or to increase the symmetry period of a lead.
Thus Kwant gains the new concept of a "model". Models may be created manually,
or with the new function `kwant.continuum.discretize` (see next paragraph).
There is also support for finalizing models and e.g. calculating their band
structure (see `Finalizing builders with multiple translational symmetries`_).
Tools for continuum Hamiltonians
--------------------------------
The new sub-package `~kwant.continuum` is a collection of tools for working
with continuum models and for discretizing them into tight-binding models. It
aims at providing a handy interface to convert symbolic Hamiltonians into a
builder with N-D translational symmetry that can be use to calculate
tight-binding band structures or construct systems with different/lower
symmetry.
See :doc:`../../tutorial/discretize`
Calculating charges and currents using the operator module
----------------------------------------------------------
Often one may wish to calculate quantities that are defined over sites of
the system (such as charge density, spin density along some axis etc),
or over hoppings of the system (such as current or spin current). With
the introduction of the ``operator`` module it has now become much easier
to calculate such quantities. To obtain the regular density and current
everywhere in a system due to a wavefunction ``psi``, one only needs to do
the following::
syst = make_system().finalized()
psi = kwant.wave_function(syst)(0)[0]
# create the operators
Q = kwant.physics.LocalOperator(syst)
J = kwant.physics.Current(syst)
# evaluate the expectation value with the wavefunction
q = Q(psi)
j = J(psi)
See :doc:`../../tutorial/operators`
Plotting of currents
--------------------
Quantities defined on system hoppings (e.g. currents calculated using
`~kwant.operator.current`) can be directly plotted as a streamplot over the
system using `kwant.plotter.current`. This is similar to how
`kwant.plotter.map` can be used to plot quantities defined on sites.
See :doc:`../../tutorial/plotting`
.. image:: ../../images/plot_qpc_current.*
Scattering states with discrete symmetries and conservation laws
----------------------------------------------------------------
Given a lead Hamiltonian that has a conservation law, it is now possible to
construct lead modes that have definite values of the conservation law. This
is done by declaring projectors that block diagonalize the Hamiltonian before
the modes are computed. For a Hamiltonian that has one or more of the three
fundamental discrete symmetries (time-reversal symmetry, particle-hole symmetry
and chiral symmetry), it is now possible to declare the symmetries in Kwant.
The symmetries are then used to construct scattering states that are properly
related by symmetry. The discrete symmetries may be combined with conservation
laws, such that if different blocks of the Hamiltonian are related by a discrete
symmetry, the lead modes are computed to reflect this.
See the updated :doc:`../../tutorial/superconductors`
Named parameters for value functions
------------------------------------
In Kwant < 1.3 whenever Hamiltonian values were provided as functions,
In Kwant < 1.3 whenever Hamiltonian values were provided as functions,
they all had to take the same extra parameters (after the site(s))
they all had to take the same extra parameters (after the site(s))
regardless of whether or not they actually used them at all. For example,
regardless of whether or not they actually used them at all. For example,
...
@@ -49,31 +120,41 @@ as opposed to the old way::
...
@@ -49,31 +120,41 @@ as opposed to the old way::
Passing a dictionary of parameters via ``params`` is now the recommended way
Passing a dictionary of parameters via ``params`` is now the recommended way
to provide parameters to the system.
to provide parameters to the system.
Calculating charges and currents using the ``operator`` module
Reference implementation of the kernel polynomial method
--------------------------------------------------------------
--------------------------------------------------------
Often one may wish to calculate quantities that are defined over sites of
The kernel polynomial method is now implemented within Kwant to obtain the
the system (such as charge density, spin density along some axis etc),
density of states or, more generally, the spectral density of a given operator
or over hoppings of the system (such as current or spin current). With
acting on a system or Hamiltonian.
the introduction of the ``operator`` module it has now become much easier
to calculate such quantities. To calculate the regular density and current
everywhere in a system due to a wavefunction ``psi``, one only needs to do
the following::
syst = make_system().finalized()
See :doc:`../../reference/kwant.kpm`
psi = kwant.wave_function(syst)(0)[0]
# create the operators
Finalizing builders with multiple translational symmetries
Q = kwant.physics.LocalOperator(syst)
----------------------------------------------------------
J = kwant.physics.Current(syst)
While it remains impossible to finalize a builder with more than a single
direction of translational symmetry, the ``wraparound`` module has been added
as a temporary work-around until the above limitation gets lifted.
# evaluate the expectation value with the wavefunction
The function `~kwant.wraparound.wraparound` transforms all (or all but one)
q = Q(psi)
translational symmetries of a given builder into named momentum parameters
j = J(psi)
`k_x`, `k_y`, etc. This makes it easy to compute transport through systems
with periodic boundary conditions or across infinite planes.
Plotting the 2-d band structure of graphene is now as straightforward as::
from matplotlib import pyplot
import kwant
See the Kwant tutorial for more details.
lat = kwant.lattice.honeycomb()
sym = kwant.TranslationalSymmetry(lat.vec((1, 0)), lat.vec((0, 1)))
Sites in finalized builders have consistent ordering
bulk = kwant.Builder(sym)
----------------------------------------------------
bulk[ [lat.a(0, 0), lat.b(0, 0)] ] = 0
bulk[lat.neighbors()] = 1
wrapped = kwant.wraparound.wraparound(bulk).finalized()
kwant.wraparound.plot_2d_bands(wrapped)
Consistent ordering of sites in finalized builders
--------------------------------------------------
In Python 3 the internal ordering of dictionaries is not deterministic. This
In Python 3 the internal ordering of dictionaries is not deterministic. This
meant that running a Kwant script twice would produce systems with different
meant that running a Kwant script twice would produce systems with different
ordering of sites, which leads to non-reproducible calculations. Now, sites
ordering of sites, which leads to non-reproducible calculations. Now, sites
...
@@ -88,6 +169,16 @@ system by just saying::
...
@@ -88,6 +169,16 @@ system by just saying::
h = syst.hamiltonian_submatrix()
h = syst.hamiltonian_submatrix()
pyplot.plot(np.eigs(h)[1][0])
pyplot.plot(np.eigs(h)[1][0])
attach_lead() can now handle leads with greater than nearest-neighbor hoppings
------------------------------------------------------------------------------
When attaching a lead with greater than nearest-neighbor hoppings, the symmetry
period of the finalized lead is suitably extended and the unit cell size is
increased.
Pickling support
----------------
It is now possible to pickle and unpickle Kwant ``Builder`` and ``System``.
Improved build configuration
Improved build configuration
----------------------------
----------------------------
The name of the build configuration file, ``build.conf`` by default, is now
The name of the build configuration file, ``build.conf`` by default, is now
...
@@ -98,63 +189,13 @@ modify any build parameter for any of the compiled extensions contained in
...
@@ -98,63 +189,13 @@ modify any build parameter for any of the compiled extensions contained in
Kwant. See the :ref:`Installation instructions <build-configuration>` for
Kwant. See the :ref:`Installation instructions <build-configuration>` for
details.
details.
Scattering states with discrete symmetries and conservation laws
----------------------------------------------------------------
Given a lead Hamiltonian that has a conservation law, it is now possible to
construct lead modes that have definite values of the conservation law. This
is done by declaring projectors that block diagonalize the Hamiltonian before
the modes are computed. For a Hamiltonian that has one or more of the three
fundamental discrete symmetries (time-reversal symmetry, particle-hole symmetry
and chiral symmetry), it is now possible to declare the symmetries in Kwant.
The symmetries are then used to construct scattering states that are properly
related by symmetry. The discrete symmetries may be combined with conservation
laws, such that if different blocks of the Hamiltonian are related by a discrete
symmetry, the lead modes are computed to reflect this.
Pickling support
----------------
It is now possible to pickle and unpickle Kwant ``Builder`` and ``System``.
Using Builders as templates with Builder.fill()
-----------------------------------------------
Builders now have a fill() method that fills the Builder with copies of
a template Builder (passed as a parameter). This can be used to "cut out"
shapes from high-symmetry models, or to increase the symmetry period of
a lead.
attach_lead() can now handle leads with greater than nearest-neighbor hoppings
------------------------------------------------------------------------------
When attaching a lead with greater than nearest-neighbor hoppings, the symmetry
period of the finalized lead is suitably extended and the unit cell size is
increased.
Reference implementation of the Kernel Polynomial Method
--------------------------------------------------------
The kernel polynomial method is now implemented within Kwant to obtain the
density of states or, more generally, the spectral density of a given operator
acting on a system or Hamiltonian.
Tools for coninuum Hamiltonians
-------------------------------
The `~kwant.continuum` sub-package is a collection of tools for working with
continuum models and for discretizing them into tight-binding models. It aims
at providing a handy interface to convert symbolic Hamiltonian into a builder
with N-D translational symmetry that can be use to calculate TB band structures
or construct systems with different/lower symmetry.
Builder.neighbors() respects symmetries
Builder.neighbors() respects symmetries
---------------------------------------
---------------------------------------
Given a site, the method `Builder.neighbors` returns an iterator over sites
Given a site, the method `~kwant.builder.Builder.neighbors` of
that are connected by a hopping to the provided site. This is in contrast to
`~kwang.builder.Builder` returns an iterator over sites that are connected by a
previous versions of Kwant, where the neighbors were yielded not of the
hopping to the provided site. This is in contrast to previous versions of
provided site, but of it'
s
image
in
the
fundamental
domain
.
Kwant, where the neighbors were yielded not of the provided site, but of it'
s
image
in
the
fundamental
domain
.
This
change
is
documented
here
for
completeness
.
We
expect
that
the
vast
This
change
is
documented
here
for
completeness
.
We
expect
that
the
vast
majority
of
users
of
Kwant
will
not
be
affected
by
it
.
majority
of
users
of
Kwant
will
not
be
affected
by
it
.
Plotting
currents
with
plotter
.
current
--------------------------------------
Quantities
defined
on
system
hoppings
(
e
.
g
.
currents
calculated
using
`~
kwant
.
operator
.
current
`)
can
be
directly
plotted
as
a
streamplot
over
the
system
using
`
kwant
.
plotter
.
current
`.
This
is
similar
to
how
`
kwant
.
plotter
.
map
`
can
be
used
to
plot
quantities
defined
on
sites
.
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