From de22f6e91cc1dc18e0062f5bbe3dd5cb1fba51a7 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Mon, 20 May 2024 20:25:27 -0400 Subject: [PATCH] [doc] prepare changelog for 3.3 release --- doc/ChangeLog.md | 94 ++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 94 insertions(+) diff --git a/doc/ChangeLog.md b/doc/ChangeLog.md index 05afc82f..57c4fc7e 100644 --- a/doc/ChangeLog.md +++ b/doc/ChangeLog.md @@ -2,6 +2,100 @@ # Changelog +## Version 3.3.0 + +solid_dmft 3.3.0 is a major release, compatible with TRIQS 3.3, updated to the latest app4triqs skeleton, and bringing major changes to the code: + +* the input parser is switched to a general toml parser, i.e. strings have to be passed in quotes, boolean parameters given without capitalization, and lists passed with brackets. Check below separate section for detailed changes. +* the new input parser allows to define for each impurity problem a different solver if wanted, i.e. d-shell with cthyb and p-shell with Hartree-Fock. See new text NiO-cthyb +* docker images are automatically build on each push for all major releases to ghcr.io +* switch from old ctseg to new ctseg_j solver +* allow CRM Dyson solver for both cthyb and ctseg to obtain Sigma_imp + from G_tau: "crm_dyson_solver=true" and dlr_wmax and dlr_eps (see https://triqs.github.io/triqs/unstable/documentation/python_api/triqs.gf.dlr_crm_dyson_solver.html#module-triqs.gf.dlr_crm_dyson_solver for details) +* add new DC schemes 'crpa_static', 'crpa_static_qp', 'crpa_dynamic' +* use cRPA calculated Uijkl as interaction via 'crpa', + 'crpa_density_density', 'dyn_density_density', 'dyn_full' hint types +* read interaction tensor from AIMBES h5 +* new experimental gw_embedding module. See gw_embedding/gw_flow.py for details allowing to run solid_dmft on top of AIMBES +* allow to use Pade for AC in post-processing + +We thank all contributors: Sophie Beck, Thomas Hahn, Alexander Hampel, Henri Menke, Maximilian Merkel, and Nils Wentzell + +Find below an itemized list of changes in this release. + +### General +* merge dev GW embedding (includes other fixes as well) (#78) +* pass gw params to all methods +* multiple solvers and toml input parser (#74) +* added toml to docker images +* Restore Python 3.8 compatibility for dictionary merge (#63) +* Allow mathematical expression to be passed for random_seed (#61) +* allow PCB to read from TRIQS TB object +* respack fit slater for p shell +* add Pade Sigma analytic continuation and refine tests +* add simple_intra interaction, for intro orbital only interaction +* add dc_orb_shift param to allow orbital dependent shift in impurity levels +* allow 0.0 mixing to perform stat sampling +* switch all pytest to unit tests + +### new toml input parser +* The following input parameters can now be a list per impurity: + * `general_params`: U, J, U_prime, ratio_F4_F2, h_int_type, enforce_off_diag, dc_type + * `advanced_params`: dc_U, dc_J, dc_fixed_occ, map_solver_struct, pick_solver_struct, mapped_solver_struct_degeneracies +* Multiple solvers can be used, which only solve the impurity problems specified in `idx_impurities` + * general parameter `solver_type` moved to solver section and renamed to `type` + * general parameter `n_l` moved to solver section + * general parameter `measure_chi` moved to solver section + * general parameter `delta_interface` moved to solver section +* All possible input parameters are defined in the `python/solid_dmft/io_tools/default.toml` +* according to toml format the config file is now called .toml (instead of .ini), and boolean are not capitalized, strings are given with quotes and lists are given with brackets. +* Documentation of the input is now generated from `python/solid_dmft/io_tools/documentation.txt` +* For an example, refer to the new integration test (see below) +* Updated interface to python scripts wrapping solid_dmft: new routine `main.run_dmft` that expects the params as python dictionaries, which are then supplemented with the defaults etc equivalent to what happens when reading in a toml file + +* the existence of the parameter `general_params['beta']` now determines if a imaginary- or real-frequency grid is used within solid_dmft +* Bug fix: Slater interaction for p orbitals can now be constructed +* Renaming of solver parameters for the different solvers is now moved to `solver.py`. The idea is that every other part of solid_dmft should care as little as possible what solvers are used, with the details abstracted by the SolverStructure class + * In `solver.py`, all solver parameters that are passed to the triqs solver are transferred to a dict `triqs_solver_params`. When adding new triqs solver parameter to solid_dmft in the future, they also need to be added within solver.py. +* In the determination of the block structure, the largely unused parameter `general_params['block_suppress_orbital_symm']` removed. Its behavior can be replaced by using `advanced_params['mapped_solver_struct_degeneracies']` +* Integration tests: previously existing tests updated, new tests added. One with ftps solver (requires installation of ftps, otherwise just passes without doing anything) and one with a combination of CT-HYB and Hartree solver +* Unit tests: added test for toml-related functionality +* `read_config.py` removed and the functionality for dealing with the dicts from reading a toml file moved to `postproc_toml_dict.py` +* `io_tools/verify_input_params.py` contains all checks of the input params that the code performs before starting the DMFT calculations +* Updated the documentation of the input parameters + +### doc +* add comment that proj in postprocessing is only correct for diag A(k,w) +* update NNO magnetic tutorial +* fix Vasp CSC tutorial for PNO after CSC fixes + +### build +* add new tests for CRM Dyson solver (requires triqs 3.3) +* add new GW embedding tests that run optionally with -DTest_GW_embedding=ON +* modify basic SVO test to do crm test instead of gl +* add useful apt packages to openmpi image +* use ghcr.io images when testing PR +* ci: build and cache base image separately (#70) +* use new auto build ghcr.io docker images +* add GitHub Actions workflow for Docker images (#66) +* simplify dockerfile for github ci +* trigger pypi build on tags +* add pypi workflow +* update Vasp patches for ver 6.4 +* Cleaned up VASP diff files for CSC +* use cmake variable to determine max number of mpi ranks during testing + +### other fixes +* Added warning for matrix-valued selfenergy continuation +* draw colorbar only once in kslices +* PCB bug aprx Sigma as diagonal if interpolation is used +* broken FS: np.shape -> len +* fix small FTPS problems and introduce a different eta for FTPS +* maxent test precision fix and test dependency +* use of origin in Fermi surface +* fix calculation of Akw for off-diag Sigma + + ## Version 3.2.3 solid_dmft version 3.2.3 and 3.2.2 are minor releases that fixes bugs in the post-processing routines and brings small new improvements: