Changelog

Version 0.11.0

A matrix basis for the bath Hamiltonian in the general bath topology mode can now be explicitly specified. The basis is passed via the bath_basis keyword argument of EDIpackSolver’s constructor as a list of TRIQS many-body operator objects. Each operator is expected to be quadratic in bath electron creation/annihilation operators (both normal and anomalous terms are allowed). The list must include all basis operators for all replicas in no specific order, although - due to a limitation of EDIpack - subsets of operators for all replicas must be equivalent.
In order to reduce the number of keyword arguments of EDIpackSolver.__init__(), those of them related to the Lanczos algorithm (name prefix lanc_) have been grouped into a dataclass LanczosParams.

Added an enumeration type EDMode that represents EDIpack’s exact diagonalization mode.
It is now possible to force a specific EDIpack diagonalization mode, as long as the requested mode is compatible with the one deduced from the Hamiltonian. The corresponding keyword argument of EDIpackSolver’s constructor is called ed_mode.
Enable support for s-wave pairing terms in the impurity Hamiltonian.
Semantics of EDIpackSolver.hloc has been changed. This attribute now gives access to the local impurity Hamiltonian in the form of a TRIQS many-body operator object. The object contains terms corresponding to both normal and anomalous pairing contributions.
Alternatively, matrices of the normal local Hamiltonian and of the impurity pairing fields are now read-write accessible via new attributes EDIpackSolver.hloc_mat and EDIpackSolver.hloc_an_mat.

Expose non-interacting impurity Green’s functions and hybridization functions via attributes of EDIpackSolver.
Expose dynamical susceptibilities (response functions) via attributes of EDIpackSolver. The attributes are called chi_spin_{iw,w,tau} for the spin channel, chi_dens_{iw,w,tau} for the charge channel, chi_pair_{iw,w,tau} for the pair channel, and chi_exct_{iw,w,tau} for the exciton channel.

Add support for calculations without bath.
Allow for read-write access to EDIpackSolver.hloc.
EDIpackSolver.superconductive_phi has been changed to be the modulus of the computed superconductive order parameter. The complex argument of the order parameter is now accessible as EDIpackSolver.superconductive_phi_arg.
EDIpackSolver’s constructor got a new keyword argument keep_dir, which disables automatic deletion of EDIpacks’s temporary directory upon object destruction. This option is ignored on Python < 3.12.
Do not ignore the argument lanc_nstates_sector of EDIpackSolver’s constructor in the zero temperature mode.
Fixed a bug in EDIpackSolver.chi2_fit_bath(), which made this method unusable without first calling EDIpackSolver.solve(). There is now a unit test that covers the bath fitting functionality.

Updated codebase following the naming change of EDIpack2 and EDIpy2. C.f. https://github.com/EDIpack/EDIpack/issues/16.

This is the initial public release for this project.