diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 86845db6..3c7712a3 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -5,6 +5,109 @@ ## Version 3.2.0 +solid_dmft version 3.2.0 is a release that +* adds Jenkins CI support via flatiron-jenkins +* includes several fixes to match the latest triqs 3.2.x release +* changes the Z estimate to a correct linear fit of the first two Matsubara frequencies +* fixes for QE and Vasp CSC +* add option to add a magnetic field in DMFT +* add solid_dmft JOSS paper reference (doi.org/10.21105/joss.04623) +* add simple Ntot interaction +* allow Uprime!=U-2J in Kanamori +* updates the tutorials +* introduces input output documentation +* add support for the TRIQS Hartree Solver +* add RESPACK support + +We thank all contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Max Merkel, Harrison LaBollita, Nils Wentzell + +Find below an itemized list of changes in this release. + +General +------- +* fix SzSz measurement in triqs unstable +* Updated mpich VASP5 docker file to include HF solver +* add hartree solver +* feat: add regular kmesh option to pcb postproc +* Fix to charge-self-consistency with Vasp (#48) +* removed QE fix files which are now in official release +* Modified dockerfile to add pmi support for cray supercomputing environments +* add RESPACK postprocessing routines (#38) +* Added correction to energy calculation +* add triqs logos to skeleton and include ico in install directive of doc +* change name of dft_mu to mu_initial_guess +* support different DFT cubic basis conventions (#36) +* allow magnetic calculation for CSC (output den correction is always averaged) +* fix sym bug in hubbardI postprocessing +* always calculate dft_mu at start of calculation +* add h_field_it to remove magnetic field after x iterations +* Write solid_dmft hash to h5 +* fix delta interface of cthyb for multiple sites with different block structures +* correctly use tail fitted Sigma from cthyb not via double dyson equation +* add paper ref to toml +* minor addition of post-processing script: add_local Hamiltonian, separate from add_lambda. We might remove add_lambda +* update doc with JOSS references +* Bug fix for changes in sumk mesh definition in maxent_gf_latt +* adapt vasp patch files for ver6.3.2 +* function to det n_orb_solver, fix test +* apply block picker before block mapping +* fix header writing for obs file +* add pick solver struct option to select specific blocks for the impurity problem +* fix print for failing comparison test +* allow different interaction Hamiltonians per impurity +* enforce PEP standard in interaction Hamiltonian +* print optimal alpha in other maxent scripts +* final corrections for PCB functions +* add proj_on_orb functionality to Akw +* fix bug in max_G_diff function ignoring norm_temp +* change Sigma_imp_iw / _w to Sigma_imp (DFTTools unstable) +* fix load Sigma with new gf_struct in triqs 3.1.x +* adapt to sumk mesh changes in dfttools +* Made the way mesh is stored in maxent_gf_latt consistent with maxent_gf_imp + +fix +--- +* fix deg shells in magnetic calculations +* fix parameter n_orb in hint construction +* doc strings of cRPA avering for Slater +* critical bug in hubbardI interface +* PCB fermi surface plot +* updates from triqs unstable +* simple Z estimate as linear fit +* PCB: removing "linearize" function, changing the model +* delta_interface with SOC and store solver options +* convert warmup cycles to int automatically +* problem with ish vs icrsh in PCB Thanks @HenryScottx for reporting! +* h_int uses now n_orb instead of orb_names + +build +----- +* adapt jenkins CI files +* simplify docker image +* update openmpi docker file with clang-15 +* update CI dockerfile +* Updated docker file to ubuntu 22 + +feat +---- +* enable MPI for maxent_gf_imp post-processing routines +* add possibility to specify Uprime in Kanamori interaction +* add loc_n_min / max arg for cthyb +* add additional support for hartree when computing DC from the solver +* add Ntot interaction + +doc +--- +* Added observables documentation for DMFT output +* Updated tutorial svo one-shot + +test +---- +* fix tests after Hartree additions +* add Hartree Solver test +* Integration test for maxent gf imp and latt, bug fixes to both scripts (#30) +* add new test for pcb get_dmft_bands function + ## Version 3.1.5