Prepare Rimu for registration (#142)

* Bump version, add TagBot

* update README

* improve formatting

Co-authored-by: Joachim Brand <j.brand@massey.ac.nz>

.github/workflows/TagBot.yml

@@ -0,0 +1,15 @@
+name: TagBot
+on:
+  issue_comment:
+    types:
+      - created
+  workflow_dispatch:
+jobs:
+  TagBot:
+    if: github.event_name == 'workflow_dispatch' || github.actor == 'JuliaTagBot'
+    runs-on: ubuntu-latest
+    steps:
+      - uses: JuliaRegistries/TagBot@v1
+        with:
+          token: ${{ secrets.GITHUB_TOKEN }}
+          ssh: ${{ secrets.DOCUMENTER_KEY }}

Project.toml

@@ -1,7 +1,7 @@
 name = "Rimu"
 uuid = "c53c40cc-bd84-11e9-2cf4-a9fde2b9386e"
 authors = ["Joachim Brand <j.brand@massey.ac.nz>"]
-version = "0.6.1-dev"
+version = "0.6.1"
 
 [deps]
 Arrow = "69666777-d1a9-59fb-9406-91d4454c9d45"

README.md

@@ -5,14 +5,26 @@
 
 *Random Integrators for many-body quantum systems*
 
-The grand aim is to develop a toolbox for many-body quantum systems that can be
-represented by a Hamiltonian in second quantisation language.
-Currently there are tools to find the ground state with a Lanczos algorithm
-(using [`KrylovKit.jl`](https://github.com/Jutho/KrylovKit.jl) for small Hilbert
-spaces), or with projector quantum Monte Carlo in the flavour of full
-configuration interaction quantum Monte Carlo (FCIQMC, see [References](@ref)).
-We will add tools to solve the time-dependent Schrödinger equation and Master
-equations for open system time evolution.
+The grand aim is to develop a toolbox for many-body quantum systems that can be represented by a Hamiltonian in second quantisation language. Currently supported features include:
+### Interacting with quantum many-body models
+* **Full configuration interaction quantum Monte Carlo (FCIQMC)**, a flavour of projector quantum Monte Carlo for stochastically solving the time-independent Schrödinger equation. See [References](@ref).
+* **Matrix-free exact diagonalisation** of quantum Hamiltonians (with external package [`KrylovKit.jl`](https://github.com/Jutho/KrylovKit.jl)).
+* **Sparse matrix representation** of quantum Hamiltonians for exact diagonalisation with sparse linear algebra package of your choice (fastest for small systems).
+
+### Representing quantum many-body models
+* A composable and efficient type system for representing single- and multi-component **Fock states** of bosons, fermions, and mixtures thereof.
+* An **interface for defining many-body Hamiltonians**.
+* Pre-defined models include:
+  * **Hubbard model** in real space for bosons and fermions and mixtures in 1, 2, and 3 spatial dimensions.
+  * Hubbard and related lattice models in momentum space for bosons and fermions in one spatial dimension.
+  * **Transcorrelated Hamiltonian** for contact interactions in one dimension for fermions, as described in Jeszenski *et al.* [arXiv:1806.11268](http://arxiv.org/abs/1806.11268).
+
+### Statistical analysis of Monte Carlo data
+* **Blocking analysis** following Flyvberg and Peterson [JCP (1989)](http://aip.scitation.org/doi/10.1063/1.457480), and automated with the M test of Jonsson
+[PRE (2018)](https://link.aps.org/doi/10.1103/PhysRevE.98.043304).
+* **Unbiased estimators** for the ground state energy by re-reweighting following Nightingale & Blöte [PRB (1986)](https://link.aps.org/doi/10.1103/PhysRevB.33.659) and Umrigar *et al.* [JCP (1993)](http://aip.scitation.org/doi/10.1063/1.465195).
+
+The code supports parallelisation with MPI (harnessing [`MPI.jl`](https://github.com/JuliaParallel/MPI.jl)) as well as native Julia threading (experimental). In the future, we may add tools to solve the time-dependent Schrödinger equation and Master equations for open system time evolution.
 
 **Concept:** Joachim Brand and Elke Pahl.
 
@@ -23,7 +35,7 @@ Didier Adrien, Chris Scott (NeSI), Alexander Pletzer (NeSI).
 
 ### Installing Rimu
 
-`Rimu` can be installed with the package manager directly from the github
+`Rimu` can be installed with the package manager directly from the GitHub
 repository. Hit the `]` key at the Julia REPL to get into `Pkg` mode and
 type
 ```julia-repl
@@ -41,17 +53,17 @@ The package is now installed and can be imported with
 ```julia-repl
 julia> using Rimu
 ```
-`Rimu` offers a number of tools for representing Hamiltonians and
-state vectors / wave functions
-as well as algorithms for finding the ground state.
+
+Note that `Rimu` is under active development and breaking changes to the user interface may occur at any time. We encourage potential users of the package to contact the authors for efficient communication.
 
 
 ### References
 The code implements the FCIQMC algorithm described in
 - "Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space", G. H. Booth, A. J. W. Thom, A. Alavi, [*J. Chem. Phys.* **131**, 054106 (2009)](https://doi.org/10.1063/1.3193710).
 
-Scientific papers using the `Rimu` code:
+Scientific papers describing additional features implemented in the `Rimu` code:
 - "Stochastic differential equation approach to understanding the population control bias in full configuration interaction quantum Monte Carlo", J. Brand, M. Yang, E. Pahl, [arXiv:2103.07800](http://arxiv.org/abs/2103.07800) (2021).
 - "Improved walker population control for full configuration interaction quantum Monte Carlo", M. Yang, E. Pahl, J. Brand, [*J. Chem. Phys.* **153**, 170143 (2020)](https://doi.org/10.1063/5.0023088); DOI: 10.1063/5.0023088; [arXiv:2008.01927](https://arxiv.org/abs/2008.01927).
+- "Polaron-Depleton Transition in the Yrast Excitations of a One-Dimensional Bose Gas with a Mobile Impurity", M. Yang, M. Čufar, E. Pahl, J. Brand, [Condens. Matter **7**, 15 (2022)](https://doi.org/10.3390/condmat7010015); DOI: 10.3390/condmat7010015.
 
 For more information, consult the [documentation](https://joachimbrand.github.io/Rimu.jl/dev/).