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Version 3.0.0

CTHYB version 3.0.0 is a major release that

  • is compatible with TRIQS version 3.0.x
  • introduces compatibility with Python 3 (Python 2 is no longer supported)
  • brings new documentation for measuring the impurity density matrix in cthyb
  • fundamental Green function properties are now enforced to increase accuracy

Fundamental Green Function Symmetries

We now enforce the fundamental Green function properties G[iw](i,j) = G[-iw](j,i)* and G[tau](i,j) = G[tau](j,i)* for both the solver-input S.G0_iw as well as the solver outputs S.G_tau and S.G_iw. The use of this symmetry is enhancing the effective accuracy of the solver. If the input violates the relation a warning will be issued and the input will be automatically symmetrized. The output will always be symmetrized in the collect_results section of the G_tau measurement.

Dependency Management

We are managing the interdependencies of the various library components of triqs now using cmake. Per default cmake will pull those dependencies from their corresponding GitHub repositories, build them, and install these components together with TRIQS, unless they are found in your system. This behavior can be altered using the additional cmake options

  • -DBuild_Deps="Always" - Always build dependencies, do not try to find them
  • -DBuild_Deps="Never" - Never build dependencies, but find them instead

during the configuration step. See also the TRIQS documentation for more detailed instructions.

Other Changes

  • Run port_to_triqs3 script
  • Port py files to python3
  • Update triqs python module name: pytriqs -> triqs
  • fixes issue #93 by passing correctly imag_threshold when checking Hloc (#129)
  • Fix comparison in atomic_observables test for python3
  • Use std::variant over triqs/utility/variant.hpp
  • Documentation build no longer requires triqs to be build with doc
  • Bump Version number of app4triqs and triqs to 3.0.0
  • Add a section on the Anaconda package to the install page
  • h5: Adjust to hdf5 header and module changes in triqs

Thanks to all commit-contributors (in alphabetical order): Philipp Dumitrescu, Alexander Hampel, Nils Wentzell

Version 2.2.1

CTHYB Version 2.2.1 makes the application available through the Anaconda package manager. We adjust the install pages of the documentation accordingly. It further introduces two minor fixes. We provide a more detailed description of the changes below.

doc

  • Add a section on the Anaconda package to the install page

General

  • Correct error in solve params deprecation warning Fix #124
  • Remove redundant inclusion of triqs/utility/serialization.hpp

Version 2.2.0

CTHYB version 2.2.0 is a compatibility release for TRIQS version 2.2.0. It provides improvements to the documentation and fixes various compiler warnings.

We provide a more detailed description of the changes below.

cmake

  • Install additional triqs namespace headers provided by cthyb
  • Synchronize project structure with app4triqs
  • Bump cthyb version to 2.2.0 and adjust triqs version requirement
  • Minor adjustments in cmake to restore cmake version 3.0.2 compatibility

doc

  • Update install instructions for nfft
  • Install svg files used by tutorials
  • Add tutorial for pert order histogram
  • Add tutoria for dynamic suscept
  • Fix import statements -> static observables (import from atom_diag)

General

  • Use std::vector over triqs::arrays::vector for density containers
  • Fix various compiler warnings and deprecation messages
  • Consistently use std:: namespace instead of std::c14::
  • Remove remainders of separate cpp2py install from modulefile
  • Bump cmake version requirement to 3.0.2
  • Port cthyb after latest changes to triqs mpi/itertools functionality
  • Add measurement O_tau_min_ins

h5

  • Store additional member variables when storing solver object, FIX #115

packaging

  • update package name to triqs_cthyb and conflict with cthyb

Version 2.1.0

Contributors


* **Hugo U. R. Strand**, new functionality, two-particle Green's function sampling in imaginary time and frequency, and sampling by operator insertion.
* **Igor Krivenko**, occupation number constraints in the trace, two-particle Green's function sampling with NFFT and mixed basis frequency*(legendre)^2.
* **Lewin Boehnke**, (indirect contribution) through the first mixed basis sampling implementation in an early version of ``cthyb``.
* **Nils Wentzell**, nfft_buf_t, cmake, and install.

Testers
~~~~~~~

Manuel Zingl, Daniel Mantadakis, and Jonathan Karp.

Changes in installation and cmake files
  • Headers are now installed to ${CMAKE_INSTALL_PREFIX}/include/triqs_cthyb.
  • The c++ namespace is now a single namespace called triqs_cthyb.
  • The python module is named triqs_cthyb.

Solver Interface


* The type of gf_struct has changed from a dict to a list of pairs

  ``{ 'up' : [0, 1], 'dn' : [0, 1] }    -->   [ ('up', [0,1]), ('dn', [0,1]) ]``

* measure_g_l has been renamed to measure_G_l
* measure_g_tau has been renamed to measure_G_tau

* Truncation of the local Hilbert space in total density using ``loc_n_min`` and ``loc_n_max``
* Two particle Greens function sampling with a whole set of measurements see ``measure_G2_*``
* Two particle susceptibilities sampling by insertion using `measure_O_tau`
* Tunable parameters for the determinant regularization see `det_*` parameters
* Solver object can be stored and loaded directly to/from h5 archive
* Tail fit functionality is rewritten for the Triqs 2.0 change in how tail coefficients are handled

Changes in behavior

  • move_double is now enabled by default.

  • The sampled single particle Greens function is modified when tail fitting is enabled.

  • The gf_struct should be a list of list of block index and a list of target space indices, e.g.

    gf_struct = [['up', [0, 1]], ['down', [0, 1]]].

    When passing a dictionary a warning is printed.

Dependencies


* The NFFT3 library by default, to compile without the library use the cmake flag ``-DMeasureG2=OFF``.