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:

• allow 0.0 mixing to perform stat sampling

• allow mathematical expression to be passed for random_seed

• fix broken FS plot in PCB: np.shape -> len

• fix PCB bug aprx Sigma as diagonal if interpolation is used

• fix PCB to draw coloarbar only once in kslices

We thank all contributors: Alexander Hampel, Henri Menke

Version 3.2.1

solid_dmft version 3.2.1 is a minor release that automatizes the pypi packaging release

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