(changelog)= # Changelog ## 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 solid_dmft version 3.1.5 is a patch-release that improves / fixes the following issues: * fix to charge-self-consistency with Vasp and QE * feat add loc_n_min / max arg for cthyb * fix simple Z estimate as linear fit * adapt docker images for ubuntu 22.04 Contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Max Merkel: ## Version 3.1.4 solid_dmft version 3.1.4 is a patch-release that improves / fixes the following issues: * fix and improve rootfinder in PCB for quasiparticle dispersion * fix pypi package version.py module Contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Max Merkel: ## Version 3.1.3 solid_dmft version 3.1.3 is a patch-release that improves / fixes the following issues: * fix delta interface of cthyb for multiple sites with different block structures * correctly use tail fitted Sigma from cthyb not via double dyson equation * magnetic param not available in CSC crash PM calc * improve PCB script from unstable branch * convert warmup cycles to int automatically * fix function calls in gap finder * fix delta_interface with SOC and store solver options * fix: update svo example for PCB test from unstable Contributors: Sophie Beck, Alberto Carta, Alexander Hampel, Max Merkel ## Version 3.1.2 solid_dmft version 3.1.1 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