<commit_before>Release notes for v1.6
====================== 

Added
-----

* DMQMC
    - Piecewise IP-DMQMC, where IP-DMQMC is used to sample the density matrix for a given target beta, and thereafter the Bloch equation is used to sample a temperature range from the target beta to a user defined final beta (see <NAME> and <NAME>. Piecewise Interaction Picture Density Matrix Quantum Monte Carlo. *J. Chem. Phys.* **156**, 184107 (2022). https://doi.org/10.1063/5.0094290)
    - Asymmetric propagation using the Bloch equation in DMQMC.
    - Symmetric propagation for systems defined by an FCIDUMP in IP-DMQMC.
    - A population scaling factor for the initial distribution of particles on the density matrix in DMQMC.
* Ability to generate and print out only the diagonal FCI matrix elements.
* FCIQMC RDM’s and simple analysis scripts for the associated RDM files and energy estimates.
* Statehistogram code, analysis scripts and unit tests of analysis scripts for FCIQMC and DMQMC.
* Harmonic population control.
* Wall-Chebyshev propagator for FCIQMC/CCMC.
* Utility script that generates :math:`L_z`-transformed FCIDUMPs for :math:`D_{\infty h}` and spherically symmetric systems.
* Davidson algorithm for FCI.
* Unitary CCMC (UCCMC) algorithm and Trotterized Unitary CCMC algorithm (tUCCMC) (see <NAME> and <NAME>. A stochastic approach to unitary coupled cluster. *J. Chem. Phys.* **153**, 214106 (2020). https://doi.org/10.1063/5.0026141)
* CCMC
    - Deterministic MP1 initialisation of CCMC calculations.
    - Metric-tree based multi-reference CCMC acceptance algorithm.
    - Reading in of multi-reference CCMC secondary references.
    - Symmetry screening of multi-reference CCMC secondary references.
    - Discard threshold for (U)CCMC for discarding clusters with large amplitude/:math:`p_{gen}` ratios. This has been empirically shown to alleviate blooms and have small effect on the final energy, and is in principle extrapolatable to the exact energy.


Changed
-------

* New options for analysis of DMQMC data with pyHANDE.
* Several grand canonical initialization amendments:
    - More robust population counting to reduce the severity of over/under initialization of the initial particle population for certain systems.
    - Arbitrary spin configurations (Previously only :math:`M_s=0` or :math:`M_s=N_{el}` were possible)
    - Reference configuration checks to ensure the lowest energy configuration is used in the normalization procedure.
* Canonical estimates can now handle arbitrary spin configurations due to the changes mentioned for grand canonical initialization.
* Language changes for defining the propagators symmetry in DMQMC methods.

Removed
-------

<commit_msg>Add removal of docker images to changelog.<commit_after>Release notes for v1.6
====================== 

Added
-----

* DMQMC
    - Piecewise IP-DMQMC, where IP-DMQMC is used to sample the density matrix for a given target beta, and thereafter the Bloch equation is used to sample a temperature range from the target beta to a user defined final beta (see <NAME> and <NAME>. Piecewise Interaction Picture Density Matrix Quantum Monte Carlo. *J. Chem. Phys.* **156**, 184107 (2022). https://doi.org/10.1063/5.0094290)
    - Asymmetric propagation using the Bloch equation in DMQMC.
    - Symmetric propagation for systems defined by an FCIDUMP in IP-DMQMC.
    - A population scaling factor for the initial distribution of particles on the density matrix in DMQMC.
* Ability to generate and print out only the diagonal FCI matrix elements.
* FCIQMC RDM’s and simple analysis scripts for the associated RDM files and energy estimates.
* Statehistogram code, analysis scripts and unit tests of analysis scripts for FCIQMC and DMQMC.
* Harmonic population control.
* Wall-Chebyshev propagator for FCIQMC/CCMC.
* Utility script that generates :math:`L_z`-transformed FCIDUMPs for :math:`D_{\infty h}` and spherically symmetric systems.
* Davidson algorithm for FCI.
* Unitary CCMC (UCCMC) algorithm and Trotterized Unitary CCMC algorithm (tUCCMC) (see <NAME> and <NAME>. A stochastic approach to unitary coupled cluster. *J. Chem. Phys.* **153**, 214106 (2020). https://doi.org/10.1063/5.0026141)
* CCMC
    - Deterministic MP1 initialisation of CCMC calculations.
    - Metric-tree based multi-reference CCMC acceptance algorithm.
    - Reading in of multi-reference CCMC secondary references.
    - Symmetry screening of multi-reference CCMC secondary references.
    - Discard threshold for (U)CCMC for discarding clusters with large amplitude/:math:`p_{gen}` ratios. This has been empirically shown to alleviate blooms and have small effect on the final energy, and is in principle extrapolatable to the exact energy.


Changed
-------

* New options for analysis of DMQMC data with pyHANDE.
* Several grand canonical initialization amendments:
    - More robust population counting to reduce the severity of over/under initialization of the initial particle population for certain systems.
    - Arbitrary spin configurations (Previously only :math:`M_s=0` or :math:`M_s=N_{el}` were possible)
    - Reference configuration checks to ensure the lowest energy configuration is used in the normalization procedure.
* Canonical estimates can now handle arbitrary spin configurations due to the changes mentioned for grand canonical initialization.
* Language changes for defining the propagators symmetry in DMQMC methods.

Removed
-------
* Docker images for HANDE. Now HANDE is only available from this GitHub repo.

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