# Change Log

## Contents

# Change Log#

## NetKet 3.7 (⚙️ In development)#

### New features#

Input and hidden layer masks can now be specified for

`netket.models.GCNN`

#1387.

### Breaking Changes#

Parameters of models

`netket.models.GCNN`

and layers`netket.nn.DenseSymm`

and`netket.nn.DenseEquivariant`

are stored as an array of shape ‘[features,in_features,mask_size]’. Masked parameters are now excluded from the model instead of multiplied by zero #1387.

### Improvements#

The underlying extension API for Autoregressive models that can be used with Ancestral/Autoregressive samplers has been simplified and stabilized and will be documented as part of the public API. For most models, you should now inherit from

`AbstractARNN`

and define`conditionals_log_psi`

. For additional performance, implementers can also redefine`__call__`

and`conditional`

but this should not be needed in general. This will cause some breaking changes if you were relying on the old undocumented interface #1361.`nk.operator.PauliStrings`

now works with non-homogeneous Hilbert spaces, such as those obtained by taking the tensor product of multiple Hilbert spaces.

### Bug Fixes#

Fixed a bug where

`nk.hilbert.Particle.random_state()`

could not be jit-compiled, and therefore could not be used in the sampling #1401.

### Deprecations#

## NetKet 3.6 (🏔️ 6 November 2022)#

### New features#

Added a new ‘Full statevector’ model

`netket.models.LogStateVector`

that stores the exponentially large state and can be used as an exact ansatz #1324.Added a new experimental

`TDVPSchmitt`

driver, implementing the signal-to-noise ratio TDVP regularisation by Schmitt and Heyl #1306.QGT classes accept a

`chunk_size`

parameter that overrides the`chunk_size`

set by the variational state object #1347.`QGTJacobianPyTree()`

and`QGTJacobianDense()`

support diagonal entry regularisation with constant and scale-invariant contributions. They accept a new`diag_scale`

argument to pass the scale-invariant component #1352.`SR()`

preconditioner now supports scheduling of the diagonal shift and scale regularisations #1364.

### Improvements#

`expect_and_grad()`

now returns a`nk.stats.Stats`

object that also contains the variance, as`MCState`

does #1325.Experimental RK solvers now store the error of the last timestep in the integrator state #1328.

`PauliStrings`

can now be constructed by passing a single string, instead of the previous requirement of a list of strings #1331.`FrozenDict`

can now be logged to netket’s loggers, meaning that one does no longer need to unfreeze the parameters before logging them #1338.Fermion operators are much more efficient and generate fewer connected elements #1279.

NetKet now is completely PEP 621 compliant and does not have anymore a

`setup.py`

in favour of a`pyproject.toml`

based on hatchling. To install NetKet you should use a recent version of`pip`

or a compatible tool such as poetry/hatch/flint #1365.`QGTJacobianDense()`

can now be used with`ExactState`

#1358.

### Bug Fixes#

`netket.vqs.ExactState.expect_and_grad()`

returned a scalar while`expect()`

returned a`nk.stats.Stats`

object with 0 error. The inconsistency has been addressed and now they both return a`Stats`

object. This changes the format of the files logged when running`VMC`

, which will now store the average under`Mean`

instead of`value`

#1325.

### Deprecations#

The

`rescale_shift`

argument of`QGTJacobianPyTree()`

and`QGTJacobianDense()`

is deprecated inf avour the more flexible syntax with`diag_scale`

.`rescale_shift=False`

should be removed.`rescale_shift=True`

should be replaced with`diag_scale=old_diag_shift`

. #1352.The call signature of preconditioners passed to

`netket.driver.VMC`

and other drivers has changed as a consequence of scheduling, and preconditioners should now accept an extra optional argument`step`

. The old signature is still supported but is deprecated and will eventually be removed #1364.

## NetKet 3.5.2 (Bug Fixes) - 30 October 2022#

### Bug Fixes#

`PauliStrings`

now support the subtraction operator #1336.Autoregressive networks had a default activation function (

`selu`

) that did not act on the imaginary part of the inputs. We now changed that, and the activation function is`reim_selu`

, which acts independently on the real and imaginary part. This changes nothing for real parameters, but improves the defaults for complex ones #1371.A

**major performance degradation**that arose when using`LocalOperator`

has been addressed. The bug caused our operators to be recompiled every time they were queried, imposing a large overhead 1377.

## NetKet 3.5.1 (Bug Fixes)#

### New features#

Added a new configuration option

`nk.config.netket_experimental_disable_ode_jit`

to disable jitting of the ODE solvers. This can be useful to avoid hangs that might happen when working on GPUs with some particular systems #1304.

### Bug Fixes#

## NetKet 3.5 (☀️ 18 August 2022)#

This release adds support and needed functions to run TDVP for neural networks with real/non-holomorphic parameters, an experimental HDF5 logger, and an `MCState`

method to compute the local estimators of an observable for a set of samples.

This release also drops support for older version of flax, while adopting the new interface which completely supports complex-valued neural networks. Deprecation warnings might be raised if you were using some layers from `netket.nn`

that are now avaiable in flax.

A new, more accurate, estimation of the autocorrelation time has been introduced, but it is disabled by default. We welcome feedback.

### New features#

The method

`local_estimators()`

has been added, which returns the local estimators`O_loc(s) = 〈s|O|ψ〉 / 〈s|ψ〉`

(which are known as local energies if`O`

is the Hamiltonian). #1179The permutation equivariant

`nk.models.DeepSetRelDistance`

for use with particles in periodic potentials has been added together with an example. #1199The class

`HDF5Log`

has been added to the experimental submodule. This logger writes log data and variational state variables into a single HDF5 file. #1200Added a new method

`serialize()`

to store the content of the logger to disk #1255.New

`nk.callbacks.InvalidLossStopping`

which stops optimisation if the loss function reaches a`NaN`

value. An optional`patience`

argument can be set. #1259Added a new method

`nk.graph.SpaceGroupBuilder.one_arm_irreps()`

to construct GCNN projection coefficients to project on single-wave-vector components of irreducible representations. #1260.New method

`expect_and_forces()`

has been added, which can be used to compute the variational forces generated by an operator, instead of only the (real-valued) gradient of an expectation value. This in general is needed to write the TDVP equation or other similar equations. #1261TDVP now works for real-parametrized wavefunctions as well as non-holomorphic ones because it makes use of

`expect_and_forces()`

. #1261New method

`apply_to_id()`

can be used to apply a permutation (or a permutation group) to one or more lattice indices. #1293It is now possible to disable MPI by setting the environment variable

`NETKET_MPI`

. This is useful in cases where mpi4py crashes upon load #1254.The new function

`nk.nn.binary_encoding()`

can be used to encode a set of samples according to the binary shape defined by an Hilbert space. It should be used similarly to`flax.linen.one_hot()`

and works with non homogeneous Hilbert spaces #1209.A new method to estimate the correlation time in Markov chain Monte Carlo (MCMC) sampling has been added to the

`nk.stats.statistics()`

function, which uses the full FFT transform of the input data. The new method is not enabled by default, but can be turned on by setting the`NETKET_EXPERIMENTAL_FFT_AUTOCORRELATION`

environment variable to`1`

. In the future we might turn this on by default #1150.

### Dependencies#

NetKet now requires at least Flax v0.5

### Deprecations#

`nk.nn.Module`

and`nk.nn.compact`

have been deprecated. Please use the`flax.linen.Module`

and`flax.linen.compact()`

instead.`nk.nn.Dense(dtype=mydtype)`

and related Modules (`Conv`

,`DenseGeneral`

and`ConvGeneral`

) are deprecated. Please use`flax.linen.***(param_dtype=mydtype)`

instead. Before flax v0.5 they did not support complex numbers properly within their modules, but starting with flax 0.5 they now do so we have removed our linear module wrappers and encourage you to use them. Please notice that the`dtype`

argument previously used by netket should be changed to`param_dtype`

to maintain the same effect. #…

### Bug Fixes#

Fixed bug where a

`nk.operator.LocalOperator`

representing the identity would lead to a crash. #1197Fix a bug where Fermionic operators

`nkx.operator.FermionOperator2nd`

would not result hermitian even if they were. #1233Fix serialization of some arrays with complex dtype in

`RuntimeLog`

and`JsonLog`

#1258Fixed bug where the

`nk.callbacks.EarlyStopping`

callback would not work as intended when hitting a local minima. #1238`chunk_size`

and the random seed of Monte Carlo variational states are now serialised. States serialised previous to this change can no longer be unserialised #1247Continuous-space hamiltonians now work correctly with neural networks with complex parameters #1273.

NetKet now works under MPI with recent versions of jax (>=0.3.15) #1291.

## NetKet 3.4.2 (BugFixes & DepWarns again)#

### Internal Changes#

Several deprecation warnings related to

`jax.experimental.loops`

being deprecated have been resolved by changing those calls to`jax.lax.fori_loop()`

. Jax should feel more tranquillo now. #1172

### Bug Fixes#

Several

*type promotion*bugs that would end up promoting single-precision models to double-precision have been squashed. Those involved`nk.operator.Ising`

and`nk.operator.BoseHubbard`

#1180,`nkx.TDVP`

#1186 and continuous-space samplers and operators #1187.`nk.operator.Ising`

,`nk.operator.BoseHubbard`

and`nk.operator.LocalLiouvillian`

now return connected samples with the same precision (`dtype`

) as the input samples. This allows to preserve low precision along the computation when using those operators.#1180`nkx.TDVP`

now updates the expectation value displayed in the progress bar at every time step. #1182Fixed bug #1192 that affected most operators (

`nk.operator.LocalOperator`

) constructed on non-homogeneous hilbert spaces. This bug was first introduced in version 3.3.4 and affects all subsequent versions until 3.4.2. #1193It is now possible to add an operator and it’s lazy transpose/hermitian conjugate #1194

## NetKet 3.4.1 (BugFixes & DepWarns)#

### Internal Changes#

Several deprecation warnings related to

`jax.tree_util.tree_multimap`

being deprecated have been resolved by changing those calls to`jax.tree_util.tree_map`

. Jax should feel more tranquillo now. #1156

### Bug Fixes#

~

`TDVP`

now supports model with real parameters such as`RBMModPhase`

. #1139~ (not yet fixed)An error is now raised when user attempts to construct a

`LocalOperator`

with a matrix of the wrong size (bug #1157. #1158A bug where

`QGTJacobian`

could not be used with models in single precision has been addressed (bug #1153. #1155

## NetKet 3.4 (Special 🧱 edition)#

### New features#

`Lattice`

supports specifying arbitrary edge content for each unit cell via the kwarg`custom_edges`

. A generator for hexagonal lattices with coloured edges is implemented as`nk.graph.KitaevHoneycomb`

.`nk.graph.Grid`

again supports colouring edges by direction. #1074Fermionic hilbert space (

`nkx.hilbert.SpinOrbitalFermions`

) and fermionic operators (`nkx.operator.fermion`

) to treat systems with a finite number of Orbitals have been added to the experimental submodule. The operators are also integrated with OpenFermion. Those functionalities are still in development and we would welcome feedback. #1090It is now possible to change the integrator of a

`TDVP`

object without reconstructing it. #1123A

`nk.nn.blocks`

has been added and contains an`MLP`

(Multi-Layer Perceptron). #1295

### Breaking Changes#

The gradient for models with real-parameter is now multiplied by 2. If your model had real parameters you might need to change the learning rate and halve it. Conceptually this is a bug-fix, as the value returned before was wrong (see Bug Fixes section below for additional details) #1069

In the statistics returned by

`netket.stats.statistics`

, the`.R_hat`

diagnostic has been updated to be able to detect non-stationary chains via the split-Rhat diagnostic (see, e.g., Gelman et al., Bayesian Data Analysis, 3rd edition). This changes (generally increases) the numerical values of`R_hat`

for existing simulations, but should strictly improve its capabilities to detect MCMC convergence failure. #1138

### Internal Changes#

### Bug Fixes#

The gradient obtained with

`VarState.expect_and_grad`

for models with real-parameters was off by a factor of \( 1/2 \) from the correct value. This has now been corrected. As a consequence, the correct gradient for real-parameter models is equal to the old times 2. If your model had real parameters you might need to change the learning rate and halve it. #1069Support for coloured edges in

`nk.graph.Grid`

, removed in #724, is now restored. #1074Fixed bug that prevented calling

`.quantum_geometric_tensor`

on`netket.vqs.ExactState`

. #1108Fixed bug where the gradient of

`C->C`

models (complex parameters, complex output) was computed incorrectly with`nk.vqs.ExactState`

. #1110Fixed bug where

`QGTJacobianDense.state`

and`QGTJacobianPyTree.state`

would not correctly transform the starting point`x0`

if`holomorphic=False`

. #1115The gradient of the expectation value obtained with

`VarState.expect_and_grad`

for`SquaredOperator`

s was off by a factor of 2 in some cases, and wrong in others. This has now been fixed. #1065.

## NetKet 3.3.2 (🐛 Bug Fixes)#

### Internal Changes#

Support for Python 3.10 #952.

The minimum optax version is now

`0.1.1`

, which finally correctly supports complex numbers. The internal implementation of Adam which was introduced in 3.3 (#1069) has been removed. If an older version of`optax`

is detected, an import error is thrown to avoid providing wrong numerical results. Please update your optax version! #1097

### Bug Fixes#

Allow

`LazyOperator@densevector`

for operators such as lazy`Adjoint`

,`Transpose`

and`Squared`

. #1068The logic to update the progress bar in

`nk.experimental.TDVP`

has been improved, and it should now display updates even if there are very sparse`save_steps`

. #1084The

`nk.logging.TensorBoardLog`

is now lazily initialized to better work in an MPI environment. #1086Converting a

`nk.operator.BoseHubbard`

to a`nk.operator.LocalOperator`

multiplied by 2 the nonlinearity`U`

. This has now been fixed. #1102

## NetKet 3.3.1 (🐛 Bug Fixes)#

Initialisation of all implementations of

`DenseSymm`

,`DenseEquivariant`

,`GCNN`

now defaults to truncated normals with Lecun variance scaling. For layers without masking, there should be no noticeable change in behaviour. For masked layers, the same variance scaling now works correctly. #1045Fix bug that prevented gradients of non-hermitian operators to be computed. The feature is still marked as experimental but will now run (we do not guarantee that results are correct). #1053

Common lattice constructors such as

`Honeycomb`

now accepts the same keyword arguments as`Lattice`

. #1046Multiplying a

`QGTOnTheFly`

representing the real part of the QGT (showing up when the ansatz has real parameters) with a complex vector now throws an error. Previously the result would be wrong, as the imaginary part was casted away. #885

## NetKet 3.3 (🎁 20 December 2021)#

### New features#

The interface to define expectation and gradient function of arbitrary custom operators is now stable. If you want to define it for a standard operator that can be written as an average of local expectation terms, you can now define a dispatch rule for

`netket.vqs.get_local_kernel_arguments()`

and`netket.vqs.get_local_kernel()`

. The old mechanism is still supported, but we encourage to use the new mechanism as it is more terse. #954`nk.optimizer.Adam()`

now supports complex parameters, and you can use`nk.optimizer.split_complex()`

to make optimizers process complex parameters as if they are pairs of real parameters. #1009Chunking of

`MCState.expect`

and`MCState.expect_and_grad`

computations is now supported, which allows to bound the memory cost in exchange of a minor increase in computation time. #1006 (and discussions in #918 and #830)A new variational state that performs exact summation over the whole Hilbert space has been added. It can be constructed with

`nk.vqs.ExactState`

and supports the same Jax neural networks as`nk.vqs.MCState`

. #953`nk.nn.DenseSymm()`

allows multiple input features. #1030[Experimental] A new time-evolution driver

`nk.experimental.TDVP`

using the time-dependent variational principle (TDVP) has been added. It works with time-independent and time-dependent Hamiltonians and Liouvillians. #1012[Experimental] A set of JAX-compatible Runge-Kutta ODE integrators has been added for use together with the new TDVP driver. #1012

### Breaking Changes#

The method

`sample_next`

in`Sampler`

and exact samplers (`ExactSampler`

and`ARDirectSampler`

) is removed, and it is only defined in`MetropolisSampler`

. The module function`nk.sampler.sample_next`

also only works with`MetropolisSampler`

. For exact samplers, please use the method`sample`

instead. #1016The default value of

`n_chains_per_rank`

in`Sampler`

and exact samplers is changed to 1, and specifying`n_chains`

or`n_chains_per_rank`

when constructing them is deprecated. Please change`chain_length`

when calling`sample`

. For`MetropolisSampler`

, the default value is changed from`n_chains = 16`

(across all ranks) to`n_chains_per_rank = 16`

. #1017`GCNN_Parity`

allowed biasing both the parity-preserving and the parity-flip equivariant layers. These enter into the network output the same way, so having both is redundant and makes QGTs unstable. The biases of the parity-flip layers are now removed. The previous behaviour can be restored using the deprecated`extra_bias`

switch; we only recommend this for loading previously saved parameters. Such parameters can be transformed to work with the new default using`nk.models.update_GCNN_parity`

. #1030Kernels of

`DenseSymm`

are now three-dimensional, not two-dimensional. Parameters saved from earlier implementations can be transformed to the new convention using`nk.nn.update_dense_symm`

. #1030

### Deprecations#

The method

`Sampler.samples`

is added to return a generator of samples. The module functions`nk.sampler.sampler_state`

,`reset`

,`sample`

,`samples`

, and`sample_next`

are deprecated in favor of the corresponding class methods. #1025Kwarg

`in_features`

of`DenseEquivariant`

is deprecated; the number of input features are inferred from the input. #1030Kwarg

`out_features`

of`DenseEquivariant`

is deprecated in favour of`features`

. #1030

### Internal Changes#

### Bug Fixes#

The constructor of

`TensorHilbert`

(which is used by the product operator`*`

for inhomogeneous spaces) no longer fails when one of the component spaces is non-indexable. #1004The

`flip_state()`

method used by`MetropolisLocal`

now throws an error when called on a`nk.hilbert.ContinuousHilbert`

hilbert space instead of entering an endless loop. #1014Fixed bug in conversion to qutip for

`MCMixedState`

, where the resulting shape (hilbert space size) was wrong. #1020Setting

`MCState.sampler`

now recomputes`MCState.chain_length`

according to`MCState.n_samples`

and the new`sampler.n_chains`

. #1028`GCNN_Parity`

allowed biasing both the parity-preserving and the parity-flip equivariant layers. These enter into the network output the same way, so having both is redundant and makes QGTs unstable. The biases of the parity-flip layers are now removed. #1030

## NetKet 3.2 (26 November 2021)#

### New features#

`GraphOperator`

(and`Heisenberg`

) now support passing a custom mapping of graph nodes to Hilbert space sites via the new`acting_on_subspace`

argument. This makes it possible to create`GraphOperator`

s that act on a subset of sites, which is useful in composite Hilbert spaces. #924`PauliString`

now supports any Hilbert space with local size 2. The Hilbert space is now the optional first argument of the constructor. #960`PauliString`

now can be multiplied and summed together, performing some simple algebraic simplifications on the strings they contain. They also lazily initialize their internal data structures, making them faster to construct but slightly slower the first time that their matrix elements are accessed. #955`PauliString`

s can now be constructed starting from an`OpenFermion`

operator. #956In addition to nearest-neighbor edges,

`Lattice`

can now generate edges between next-nearest and, more generally, k-nearest neighbors via the constructor argument`max_neighbor_order`

. The edges can be distinguished by their`color`

property (which is used, e.g., by`GraphOperator`

to apply different bond operators). #970Two continuous-space operators (

`KineticEnergy`

and`PotentialEnergy`

) have been implemented. #971`Heisenberg`

Hamiltonians support different coupling strengths on`Graph`

edges with different colors. #972.The

`little_group`

and`space_group_irreps`

methods of`SpaceGroupBuilder`

take the wave vector as either varargs or iterables. #975A new

`netket.experimental`

submodule has been created and all experimental features have been moved there. Note that in contrast to the other`netket`

submodules,`netket.experimental`

is not imported by default. #976

### Breaking Changes#

Moved

`nk.vqs.variables_from_***`

to`nk.experimental.vqs`

module. Also moved the experimental samplers to`nk.sampler.MetropolisPt`

and`nk.sampler.MetropolisPmap`

to`nk.experimental.sampler`

. #976`operator.size`

, has been deprecated. If you were using this function, please transition to`operator.hilbert.size`

. #985

### Bug Fixes#

A bug where

`LocalOperator.get_conn_flattened`

would read out-of-bounds memory has been fixed. It is unlikely that the bug was causing problems, but it triggered warnings when running Numba with boundscheck activated. #966The dependency

`python-igraph`

has been updated to`igraph`

following the rename of the upstream project in order to work on conda. #986`n_samples_per_rank`

was returning wrong values and has now been fixed. #987The

`DenseSymm`

layer now also accepts objects of type`HashableArray`

as`symmetries`

argument. #989A bug where

`VMC.info()`

was erroring has been fixed. #984

## NetKet 3.1 (20 October 2021)#

### New features#

Added Conversion methods

`to_qobj()`

to operators and variational states, that produce QuTiP’s qobjects.A function

`nk.nn.activation.reim`

has been added that transforms a nonlinearity to act seperately on the real and imaginary partsNonlinearities

`reim_selu`

and`reim_relu`

have been addedAutoregressive Neural Networks (ARNN) now have a

`machine_pow`

field (defaults to 2) used to change the exponent used for the normalization of the wavefunction. #940.

### Breaking Changes#

The default initializer for

`netket.models.GCNN`

has been changed to from`jax.nn.selu`

to`netket.nn.reim_selu`

#892`netket.nn.initializers`

has been deprecated in favor of`jax.nn.initializers`

#935.Subclasses of

`AbstractARNN`

must define the field`machine_pow`

#940`nk.hilbert.HilbertIndex`

and`nk.operator.spin.DType`

are now unexported (they where never intended to be visible). #904`AbstractOperator`

s have been renamed`DiscreteOperator`

s.`AbstractOperator`

s still exist, but have almost no functionality and they are intended as the base class for more arbitrary (eg. continuous space) operators. If you have defined a custom operator inheriting from`AbstractOperator`

you should change it to derive from`DiscreteOperator`

. #929

### Internal Changes#

`PermutationGroup.product_table`

now consumes less memory and is more performant. This is helpfull when working with large symmetry groups. #884 #891Added size check to

`DiscreteOperator.get_conn`

and throw helpful error messages if those do not match. #927The internal

`numba4jax`

module has been factored out into a standalone library, named (how original)`numba4jax`

. This library was never intended to be used by external users, but if for any reason you were using it, you should switch to the external library. #934`netket.jax`

now includes several*batching*utilities like`batched_vmap`

and`batched_vjp`

. Those can be used to build memory efficient batched code, but are considered internal, experimental and might change without warning. #925.

### Bug Fixes#

Autoregressive networks now work with

`Qubit`

hilbert spaces. #937

## NetKet 3.0 (23 august 2021)#

### New features#

### Breaking Changes#

The default initializer for

`netket.nn.Dense`

layers now matches the same default as`flax.linen`

, and it is`lecun_normal`

instead of`normal(0.01)`

#869The default initializer for

`netket.nn.DenseSymm`

layers is now chosen in order to give variance 1 to every output channel, therefore defaulting to`lecun_normal`

#870

### Internal Changes#

### Bug Fixes#

## NetKet 3.0b4 (17 august 2021)#

### New features#

DenseSymm now accepts a mode argument to specify whever the symmetries should be computed with a full dense matrix or FFT. The latter method is much faster for sufficiently large systems. Other kwargs have been added to satisfy the interface. The api changes are also reflected in RBMSymm and GCNN. #792

### Breaking Changes#

The so-called legacy netket in

`netket.legacy`

has been removed. #773

### Internal Changes#

The methods

`expect`

and`expect_and_grad`

of`MCState`

now use dispatch to select the relevant implementation of the algorithm. They can therefore be expanded and overridden without editing NetKet’s source code. #804`netket.utils.mpi_available`

has been moved to`netket.utils.mpi.available`

to have a more consistent api interface (all mpi-related properties in the same submodule). #827`netket.logging.TBLog`

has been renamed to`netket.logging.TensorBoardLog`

for better readability. A deprecation warning is now issued if the older name is used #827When

`MCState`

initializes a model by calling`model.init`

, the call is now jitted. This should speed it up for non-trivial models but might break non-jit invariant models. #832`operator.get_conn_padded`

now supports arbitrarily-dimensioned bitstrings as input and reshapes the output accordingly. #834NetKet’s implementation of dataclasses now support

`pytree_node=True/False`

on cached properties. #835Plum version has been bumped to 1.5.1 to avoid broken versions (1.4, 1.5). #856.

Numba version 0.54 is now allowed #857.

### Bug Fixes#

## NetKet 3.0b3 (published on 9 july 2021)#

### New features#

The

`netket.utils.group`

submodule provides utilities for geometrical and permutation groups.`Lattice`

(and its specialisations like`Grid`

) use these to automatically construct the space groups of lattices, as well as their character tables for generating wave functions with broken symmetry. #724Autoregressive neural networks, sampler, and masked linear layers have been added to

`models`

,`sampler`

and`nn`

#705.

### Breaking Changes#

The

`netket.graph.Grid`

class has been removed. netket.graph.Grid will now return an instance of`graph.Lattice`

supporting the same API but with new functionalities related to spatial symmetries. The`color_edges`

optional keyword argument has been removed without deprecation. #724`MCState.n_discard`

has been renamed`MCState.n_discard_per_chain`

and the old binding has been deprecated #739.`nk.optimizer.qgt.QGTOnTheFly`

option`centered=True`

has been removed because we are now convinced the two options yielded equivalent results.`QGTOnTheFly`

now always behaves as if`centered=False`

#706.

### Internal Changes#

`networkX`

has been replaced by`igraph`

, yielding a considerable speedup for some graph-related operations #729.`netket.hilbert.random`

module now uses`plum-dispatch`

(through`netket.utils.dispatch`

) to select the correct implementation of`random_state`

and`flip_state`

. This makes it easy to define new hilbert states and extend their functionality easily. #734.The AbstractHilbert interface is now much smaller in order to also support continuous Hilbert spaces. Any functionality specific to discrete hilbert spaces (what was previously supported) has been moved to a new abstract type

`netket.hilbert.DiscreteHilbert`

. Any Hilbert space previously subclassing netket.hilbert.AbstractHilbert should be modified to subclass netket.hilbert.DiscreteHilbert #800.

### Bug Fixes#

`nn.to_array`

and`MCState.to_array`

, if`normalize=False`

, do not subtract the logarithm of the maximum value from the state #705.Autoregressive networks now work with Fock space and give correct errors if the hilbert space is not supported #806.

Autoregressive networks are now much (x10-x100) faster #705.

Do not throw errors when calling

`operator.get_conn_flattened(states)`

with a jax array #764.Fix bug with the driver progress bar when

`step_size != 1`

#747.

## NetKet 3.0b2 (published on 31 May 2021)#

### New features#

Group Equivariant Neural Networks have been added to

`models`

#620Permutation invariant RBM and Permutation invariant dense layer have been added to

`models`

and`nn.linear`

#573Add the property

`acceptance`

to`MetropolisSampler`

’s`SamplerState`

, computing the MPI-enabled acceptance ratio. #592.Add

`StateLog`

, a new logger that stores the parameters of the model during the optimization in a folder or in a tar file. #645A warning is now issued if NetKet detects to be running under

`mpirun`

but MPI dependencies are not installed #631`operator.LocalOperator`

s now do not return a zero matrix element on the diagonal if the whole diagonal is zero. #623.`logger.JSONLog`

now automatically flushes at every iteration if it does not consume significant CPU cycles. #599The interface of Stochastic Reconfiguration has been overhauled and made more modular. You can now specify the solver you wish to use, NetKet provides some dense solvers out of the box, and there are 3 different ways to compute the Quantum Geometric Tensor. Read the documentation to learn more about it. #674

Unless you specify the QGT implementation you wish to use with SR, we use an automatic heuristic based on your model and the solver to pick one. This might affect SR performance. #674

### Breaking Changes#

For all samplers,

`n_chains`

now sets the*total*number of chains across all MPI ranks. This is a breaking change compared to the old API, where`n_chains`

would set the number of chains on a single MPI rank. It is still possible to set the number of chains per MPI rank by specifying`n_chains_per_rank`

instead of`n_chains`

. This change, while breaking allows us to be consistent with the interface of`variational.MCState`

, where`n_samples`

is the total number of samples across MPI nodes.`MetropolisSampler.reset_chain`

has been renamed to`MetropolisSampler.reset_chains`

. Likewise in the constructor of all samplers.Briefly during development releases

`MetropolisSamplerState.acceptance_ratio`

returned the percentage (not ratio) of acceptance.`acceptance_ratio`

is now deprecated in favour of the correct`acceptance`

.`models.Jastrow`

now internally symmetrizes the matrix before computing its value #644`MCState.evaluate`

has been renamed to`MCState.log_value`

#632`nk.optimizer.SR`

no longer accepts keyword argument relative to the sparse solver. Those should be passed inside the closure or`functools.partial`

passed as`solver`

argument.`nk.optimizer.sr.SRLazyCG`

and`nk.optimizer.sr.SRLazyGMRES`

have been deprecated and will soon be removed.Parts of the

`Lattice`

API have been overhauled, with deprecations of several methods in favor of a consistent usage of`Lattice.position`

for real-space location of sites and`Lattice.basis_coords`

for location of sites in terms of basis vectors.`Lattice.sites`

has been added, which provides a sequence of`LatticeSite`

objects combining all site properties. Furthermore,`Lattice`

now provides lookup of sites from their position via`id_from_position`

using a hashing scheme that works across periodic boundaries. #703 #715`nk.variational`

has been renamed to`nk.vqs`

and will be removed in a future release.

### Bug Fixes#

Fix

`operator.BoseHubbard`

usage under jax Hamiltonian Sampling #662Fix

`SROnTheFly`

for`R->C`

models with non homogeneous parameters #661Fix MPI Compilation deadlock when computing expectation values #655

Fix bug preventing the creation of a

`hilbert.Spin`

Hilbert space with odd sites and even`S`

. #641Fix bug #635 preventing the usage of

`NumpyMetropolisSampler`

with`MCState.expect`

#635Fix bug #635 where the

`graph.Lattice`

was not correctly computing neighbours because of floating point issues. #633Fix bug the Y Pauli matrix, which was stored as its conjugate. #618 #617 #615

## NetKet 3.0b1 (published beta release)#

### API Changes#

Hilbert space constructors do not store the lattice graph anymore. As a consequence, the constructor does not accept the graph anymore.

Special Hamiltonians defined on a lattice, such as

`operator.BoseHubbard`

,`operator.Ising`

and`operator.Heisenberg`

, now require the graph to be passed explicitly through a`graph`

keyword argument.`operator.LocalOperator`

now default to real-valued matrix elements, except if you construct them with a complex-valued matrix. This is also valid for operators such as :func:`operator.spin.sigmax`

and similars.When performing algebraic operations

`*, -, +`

on pairs of`operator.LocalOperator`

, the dtype of the result iscomputed using standard numpy promotion logic.Doing an operation in-place

`+=, -=, *=`

on a real-valued operator will now fail if the other is complex. While this might seem annoying, it’s useful to ensure that smaller types such as`float32`

or`complex64`

are preserved if the user desires to do so.

`AbstractMachine`

has been removed. It’s functionality is now split among the model itself, which is defined by the user and`variational.MCState`

for pure states or`variational.MCMixedState`

for mixed states.The model, in general is composed by two functions, or an object with two functions: an

`init(rng, sample_val)`

function, accepting a`jax.random.PRNGKey()`

object and an input, returning the parameters and the state of the model for that particular sample shape, and a`apply(params, samples, **kwargs)`

function, evaluating the model for the given parameters and inputs.Some models (previously machines) such as the RBM (Restricted Boltzmann Machine) Machine, NDM (Neural Density Matrix) or MPS (Matrix Product State ansatz) are available in

`Pre-built models`

.Machines, now called models, should be written using Flax or another jax framework.

Serialization and deserialization functionality has now been moved to

`netket.variational.MCState`

, which support the standard Flax interface through MsgPack. See Flax docs for more information`AbstractMachine.init_random_parameters`

functionality has now been absorbed into`netket.vqs.VariationalState.init_parameters()`

, which however has a different syntax.

Samplers now require the Hilbert space upon which they sample to be passed in to the constructor. Also note that several keyword arguments of the samplers have changed, and new one are available.

It’s now possible to change Samplers dtype, which controls the type of the output. By default they use double-precision samples (

`np.float64`

). Be wary of type promotion issues with your models.Samplers no longer take a machine as an argument.

Samplers are now immutable (frozen)

`dataclasses`

(defined through`flax.struct.dataclass`

) that only hold the sampling parameters. As a consequence it is no longer possible to change their settings such as`n_chains`

or`n_sweeps`

without creating a new sampler. If you wish to update only one parameter, it is possible to construct the new sampler with the updated value by using the`sampler.replace(parameter=new_value)`

function.Samplers are no longer stateful objects. Instead, they can construct an immutable state object

`netket.sampler.init_state`

, which can be passed to sampling functions such as`netket.sampler.sample`

, which now return also the updated state. However, unless you have particular use-cases we advise you use the variational state`MCState`

instead.The netket.optimizer module has been overhauled, and now only re-exports flax optim module. We advise not to use netket’s optimizer but instead to use optax .

The netket.optimizer.SR object now is only a set of options used to compute the SR matrix. The SR matrix, now called

`quantum_geometric_tensor`

can be obtained by calling`variational.MCState.quantum_geometric_tensor()`

. Depending on the settings, this can be a lazy object.`netket.Vmc`

has been renamed to`netket.VMC`

`netket.models.RBM`

replaces the old`RBM`

machine, but has real parameters by default.As we rely on Jax, using

`dtype=float`

or`dtype=complex`

, which are weak types, will sometimes lead to loss of precision because they might be converted to`float32`

. Use`np.float64`

or`np.complex128`

instead if you want double precision when defining your models.