![\"drawing\"](\"./tenergy_ce2o3.png\")
\n",
+ "\n",
+ "In the case of Ce$_2$O$_3$ it turns out that in fact DFT+DMFT predicts the same ground state as is found experimentally, while DFT underestimates, and DFT+DMFT in the one-shot approximation overestimates the lattice parameter, respectively.\n",
+ "\n",
+ "The tutorial will guide you through the following steps: \n",
+ "\n",
+ "* perpare the input for the DFT and DMFT calculations using Quantum Espresso and Wannier90 and TRIQS\n",
+ "* run a charge self-consistent calculation for Ce$_2$O$_3$\n",
+ "* analyse the change in the non-interacting part of the charge density using TRIQS\n",
+ "* analyse the convergence of the total energy and the DMFT self-consistency\n",
+ "\n",
+ "We set `path` variables to the reference files:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "id": "8681be23",
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "path = './ref/'"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "10d286f9",
+ "metadata": {},
+ "source": [
+ "## 1. Input file preparation\n",
+ "\n",
+ "The primitive cell of Ce$_2$O$_3$ contains 2 Ce atoms with 7 $f$-electrons each, so 14 in total. They are relatively flat, so there is no entanglement with any other band.\n",
+ "We start from relaxed structure as usual. All files corresponding to this structure should be prepared and stored in a separate directory (`save/` in this case). For details please look at Section III in [arxiv:2111.10289 (2021)](https://arxiv.org/abs/2111.10289.pdf).\n",
+ "\n",
+ "### DFT files\n",
+ "\n",
+ "All input files are of the same kind as usual, unless stated otherwise:\n",
+ "\n",
+ "Quantum Espresso:\n",
+ "\n",
+ "1. [ce2o3.scf.in](./dft_input/ce2o3.scf.in)\n",
+ "2. [ce2o3.nscf.in](./dft_input/ce2o3.nscf.in)\n",
+ "\n",
+ " - explicit k-mesh\n",
+ " ```\n",
+ " &system\n",
+ " nosym = .true.\n",
+ " dmft = .true.\n",
+ " ```\n",
+ "3. [ce2o3.mod_scf.in](./dft_input/ce2o3.mod_scf.in): new!\n",
+ "\n",
+ " - explicit k-mesh\n",
+ " ```\n",
+ " &system\n",
+ " nosym = .true.\n",
+ " dmft = .true.\n",
+ " dmft_prefix = seedname\n",
+ " &electrons\n",
+ " electron_maxstep = 1\n",
+ " mixing_beta = 0.3\n",
+ " ```\n",
+ "\n",
+ "Optionally:\n",
+ "\n",
+ "- `seedname.bnd.in`\n",
+ "- `seedname.bands.in`\n",
+ "- `seedname.proj.in`\n",
+ "\n",
+ "Wannier90:\n",
+ "\n",
+ "1. [ce2o3.win](./dft_input/ce2o3.win)\n",
+ "\n",
+ " ```\n",
+ " write_u_matrices = .true.\n",
+ " ```\n",
+ "2. [ce2o3.pw2wan.in](./dft_input/ce2o3.pw2wan.in)\n",
+ "\n",
+ "### DMFT\n",
+ "\n",
+ "1. Wannier90Converter: [ce2o3.inp](./dft_input/ce2o3.inp)\n",
+ "2. solid_dmft: [dmft_config.toml](./dmft_config.toml)\n",
+ "\n",
+ "Here we'll discuss the most important input flags for solid_dmft:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "id": "165c087b",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "[general]\n",
+ "seedname = \"ce2o3\"\n",
+ "jobname = \"b10-U6.46-J0.46\"\n",
+ "csc = true\n",
+ "\n",
+ "eta = 0.5\n",
+ "n_iw = 100\n",
+ "n_tau = 5001\n",
+ "\n",
+ "n_iter_dmft_first = 2\n",
+ "n_iter_dmft_per = 1\n",
+ "n_iter_dmft = 5\n",
+ "\n",
+ "block_threshold = 1e-03\n",
+ "\n",
+ "h_int_type = \"density_density\"\n",
+ "U = 6.46\n",
+ "J = 0.46\n",
+ "beta = 10\n",
+ "prec_mu = 0.1\n",
+ "\n",
+ "sigma_mix = 1.0\n",
+ "g0_mix = 1.0\n",
+ "dc_type = 0\n",
+ "dc = true\n",
+ "dc_dmft = true\n",
+ "calc_energies = true\n",
+ "\n",
+ "h5_save_freq = 1\n",
+ "\n",
+ "[solver]\n",
+ "type = \"hubbardI\"\n",
+ "n_l = 15\n",
+ "store_solver = false\n",
+ "measure_G_l = false\n",
+ "measure_density_matrix = true\n",
+ "\n",
+ "[dft]\n",
+ "dft_code = \"qe\"\n",
+ "n_cores = 10\n",
+ "mpi_env = \"default\"\n",
+ "projector_type = \"w90\"\n",
+ "dft_exec = \"pw.x\"\n",
+ "w90_tolerance = 1.e-1\n"
+ ]
+ }
+ ],
+ "source": [
+ "!cat ./dmft_config.toml"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "7f970c47",
+ "metadata": {},
+ "source": [
+ "Of course you'll have to switch `csc` on to perform the charge self-consistent calculations. Then we choose the HubbardI Solver, set the number of Legendre polynomials, Matsubara frequencies $i\\omega_n$ and imaginary time grid points $\\tau$. In this calculation we perform five iterations in total, of which the two first ones are one-shot DMFT iterations, followed by three DFT and three DMFT steps.\n",
+ "For the interaction Hamiltonian we use `density_density`. Note that you unlike the Kanamori Hamiltonian, this one is not rotationally invariant, so the correct order of the orbitals must be set (inspect the projections card in `ce2o3.win`). We must also use `dc_dmft` and `calc_energies`, since we are interested in total energies.\n",
+ "Finally, we will specify some details for the DFT manager, i.e. to use QE, W90 and the tolerance for the mapping of shells. Note that this value should in general be $1e-6$, but for demonstration purposes we reduce it here. If `dft_exec` is empty, it will assume that `pw.x` and other QE executables are available."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "47bb27d5",
+ "metadata": {},
+ "source": [
+ "## 2. Running DFT+DMFT\n",
+ "\n",
+ "Now that everything is set up, copy all files from `./dft_input` and start the calculation:\n",
+ "```\n",
+ "cp dft_input/* .\n",
+ "mpirun solid_dmft > dmft.out &\n",
+ "```\n",
+ "\n",
+ "You will note that for each DFT step solid_dmft will append the filenames of the DFT Ouput with a unique identifier `_itXY`, where `XY` is the total iteration number. This allows the user to keep track of the changes within DFT. For the W90 `seedname.wout` and `seedname_hr.dat` files the seedname will be renamed to `seedname_itXY`. If the QE `seedname_bands.dat`, and `seedname_bands.proj` are present, they will be saved, too.\n",
+ "\n",
+ "You can check the output of the calculations while they are running, but since this might take a few minutes, we'll analyse the results of the reference data in `/ref/ce2o3.h5`. You should check if the current calculation reproduces these results."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "c74f73cb",
+ "metadata": {},
+ "source": [
+ "## 3. Non-interacting Hamiltonian and convergence analysis\n",
+ "### Tight-binding Hamiltonian"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "id": "f7f6d9a1",
+ "metadata": {},
+ "source": [
+ "Disclaimer: the bands shown here are only the non-interacting part of the charge density. Only the first iteration corresponds to a physical charge density, namely the Kohn-Sham ground state charge density.\n",
+ "\n",
+ "The first thing to check is whether the DFT Hamiltonian obtained from Wannier90 is correct. For this we use the tools available in `triqs.lattice.utils`.\n",
+ "Let us first get the number of iterations and Fermi levels from DFT:"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "id": "1f204686",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Fermi levels: [14.3557, 14.42, 14.4619, 14.495]\n",
+ "iteration counts: [1, 3, 4, 5]\n"
+ ]
+ }
+ ],
+ "source": [
+ "e_fermi_run = !grep \"DFT Fermi energy\" triqs.out\n",
+ "e_fermi_run = [float(x.split('DFT Fermi energy')[1].split('eV')[0]) for x in e_fermi_run]\n",
+ "n_iter_run = !ls ce2o3_it*_hr.dat\n",
+ "n_iter_run = sorted([int(x.split('_it')[-1].split('_')[0]) for x in n_iter_run])\n",
+ "print(f'Fermi levels: {e_fermi_run}')\n",
+ "print(f'iteration counts: {n_iter_run}')"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "id": "7fa4150b",
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Warning: could not identify MPI environment!\n"
+ ]
+ },
+ {
+ "name": "stderr",
+ "output_type": "stream",
+ "text": [
+ "Starting serial run at: 2022-03-25 12:42:36.663824\n"
+ ]
+ },
+ {
+ "data": {
+ "text/plain": [
+ "
+
+
+
+ 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_typemoved to solver section and renamed totype
+ - general parameter
n_lmoved to solver section
+ - general parameter
measure_chimoved to solver section
+ - general parameter
delta_interfacemoved to solver section
+
+ - general parameter
- 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_dmftthat 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 dicttriqs_solver_params. When adding new triqs solver parameter to solid_dmft in the future, they also need to be added within solver.py.
+
+ - In
- In the determination of the block structure, the largely unused parameter
general_params['block_suppress_orbital_symm']removed. Its behavior can be replaced by usingadvanced_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.pyremoved and the functionality for dealing with the dicts from reading a toml file moved topostproc_toml_dict.py
+io_tools/verify_input_params.pycontains 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
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+Version 3.0.0
+solid_dmft version 3.0.0 is a compatibility +release for TRIQS version 3.0.0 that
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- introduces compatibility with Python 3 (Python 2 no longer supported) +
- adds a cmake-based dependency management +
- fixes several application issues +