Skip to content

Latest commit

 

History

History
104 lines (87 loc) · 4.3 KB

ChangeLog.md

File metadata and controls

104 lines (87 loc) · 4.3 KB

(changelog)=

Changelog

Version 3.1.2

solid_dmft version 3.1.2 is a patch-release that improves / fixes the following issues:

  • fix deg shells in magnetic calculations
  • fix bug in max_G_diff function ignoring norm_temp
  • fix load Sigma with new gf_struct in triqs 3.1.x
  • Made the way mesh is stored in maxent_gf_latt consistent with maxent_gf_imp
  • adapt vasp patch files for ver6.3.2
  • update README.md for Joss publication
  • print optimal alpha in other maxent scripts
  • update postprocessing routines for plotting spectral functions
  • add new test for pcb get_dmft_bands function
  • DOC: extend install instructions & improve readme for #21 #22
  • DOC: update support & contribute section, bump ver to 3.1.1
  • add proj_on_orb functionality to Akw
  • Added observables documentation for DMFT output
  • Added input documentation
  • Added ETH logo to website, small fixes to documentation
  • rename examples to debbuging_examples
  • pip package build files

Contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Max Merkel

Version 3.1.1

solid_dmft version 3.1.1 is a patch-release that improves / fixes the following issues:

  • delete obsolete make_spaghetti.py
  • SOC self energies can be continued in maxent
  • run hubbardI solver on all nodes due to slow bcast performance of atomdiag object
  • fix DFT energy read when running CSC QE
  • updated documentation, small fixes to tutorials
  • exposed params of maxent_gf_imp
  • fix the way dft_mu is loaded in PCB
  • fix executable in SVO tutorial
  • fix shift in sigma continuator to remove dft_mu
  • fix chemical potential in plot Akw and minor fixes
  • correct plotlabels in postprocessing
  • tiny modification of printing H_loc in postprocessing

Contributors: Sophie Beck, Alberto Carta, Max Merkel

Version 3.1.0

solid_dmft version 3.1.0 is a major release that provides tutorials in the documentation, changes to app4triqs skeleton, allows CSC calculations with QE, improves postprocessing routines, and add functionality for SOC calculations.

  • all new tutorials
  • generalize measure_chi functionality
  • CSC with Vasp 6.3.0 works, examples updated
  • fix two bugs in w90 interface in vasp
  • Renamed files
  • fix Fermi level print in mlwf.F LPRJ_WRITE call
  • Automatic patching of vasp 6.3.0 with Docker
  • Updated tutorial
  • Added check on all mpi ranks if dmft_config exists at beginning of run
  • fix small bug in convergence.py thanks @merkelm
  • Rework convergence metrics
  • remove gf_struct_flatten from solver in accordance with latest dfttools version
  • Renaming to solid_dmft
  • Update of maxent_gf_latt.py: more parameters exposed and spin averaging is not default anymore
  • fix bug in afm calculation when measuring density matrix
  • Add w90_tolerance flag for CSC
  • use sphinx autosummary for module reference
  • small changes in IO, additional mpi barriers in csc flow for better stability
  • With SOC now program prints real and imag part of matrices
  • Fixed creation of Kanamori Hamiltonian with SOC
  • Improvements in plot_correlated_bands.py and updated tutorial
  • change output name of MaxEnt Sigma to Sigma_maxent
  • change to develop version of w90 because of mpi bug in openmpi dockerfile
  • bugfix in plot_correlated_bands and cleaning up
  • update OpenMPI Dockerfile to latest Ubuntu
  • Tutorial to explore correlated bands using the postprocessing script
  • check in CSC with QE if optional files are presesnt, otherwise skip calculation
  • Updated maxent_sigma: mpi parallelization, continuator types, bug fixes, parameters exposed
  • update installation instructions
  • add workflow and code structure images
  • Updated maxent sigma script
  • W90 runs in parallel
  • Fixing a bug related to measure_pert_order and measure_chi_SzSz for afm_order
  • add vasp crpa scripts and tutorials
  • add delta interface for cthyb
  • fix get_dmft_bands and pass eta to alatt_k_w correctly
  • allows to recompute rotation matrix even if W90 is used
  • bugfix in initial_self_energies.py in case dc = False
  • flatten gf_struct for triqs solvers to remove depracted warning
  • add example files for SVO and LNO
  • bump triqs and package version to 3.1

Contributors: Sophie Beck, Alberto Carta, Max Merkel

Version 3.0.0

solid_dmft version 3.0.0 is a compatibility release for TRIQS version 3.0.0 that

  • introduces compatibility with Python 3 (Python 2 no longer supported)
  • adds a cmake-based dependency management
  • fixes several application issues