solid_dmft - Version 3.3.2

solid_dmft version 3.3.2 is a minor patch release that fixes a few small bugs and improves documentation:

doc

• update Ce2O3 tutorials input file

fix

• wrong error message for tail treatment in cthyb
• pcb projection on orb feat for Fermi surfaces in TB only mode was not giving correct results
• cthyb measure_chi was not passed into solve params since 3.3.x
• small bug in SOC calculation

We thank all contributors: Thomas Hahn, Nils Wentzell, Ina Park, Alexander Hampel

Scientific Software - Peer-reviewed - Python
Published by the-hampel 11 months ago

solid_dmft - Version 3.3.1

solid_dmft version 3.3.1 is a minor releases that fixes the following problems and or brings the following improvements:

• align ctseg interface with latest release of triqs/ctseg
• fixes a wrong access of solver params
• fix CSC routines
• fix initial DC when performing a magnetic calculation
• add missing default.toml to pypi packing
• switch to Ubuntu 24.04 in CI and github actions

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 1 year ago

solid_dmft - 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 Sigmaimp from Gtau: "crmdysonsolver=true" and dlrwmax and dlreps (see https://triqs.github.io/triqs/unstable/documentation/pythonapi/triqs.gf.dlrcrmdysonsolver.html#module-triqs.gf.dlrcrmdyson_solver for details)
• add new DC schemes 'crpastatic', 'crpastaticqp', 'crpadynamic'
• use cRPA calculated Uijkl as interaction via 'crpa', 'crpadensitydensity', 'dyndensitydensity', 'dyn_full' hint types
• read interaction tensor from AIMBES h5
• new experimental gwembedding module. See gwembedding/gwflow.py for details allowing to run soliddmft 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

A detailed list of changes is provided in the ChangeLog.

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 1 year ago

solid_dmft - 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
• draw coloarbar only once in kslices

We thank all contributors: Alexander Hampel, Henri Menke

Scientific Software - Peer-reviewed - Python
Published by the-hampel almost 2 years ago

solid_dmft - Version 3.2.0

soliddmft 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 soliddmft 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

A detailed list of changes is provided in the ChangeLog.

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 2 years ago

solid_dmft - 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 locnmin / 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

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 2 years ago

solid_dmft - 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:

Scientific Software - Peer-reviewed - Python
Published by the-hampel almost 3 years ago

solid_dmft - 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:

Scientific Software - Peer-reviewed - Python
Published by the-hampel about 3 years ago

solid_dmft - Version 3.1.2

solid_dmft version 3.1.2 is a patch-release that improves / fixes the following issues:

• fix deg shells in magnetic calculations
• fix bug in maxGdiff function ignoring norm_temp
• fix load Sigma with new gf_struct in triqs 3.1.x
• Made the way mesh is stored in maxentgflatt consistent with maxentgfimp
• 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 getdmftbands function
• DOC: extend install instructions & improve readme for #21 #22
• DOC: update support & contribute section, bump ver to 3.1.1
• add projonorb 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

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 3 years ago

solid_dmft - 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 maxentgfimp
• 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

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 3 years ago

solid_dmft - triqs 3.1.0 compatibility release

Scientific Software - Peer-reviewed - Python
Published by the-hampel almost 4 years ago

solid_dmft - triqs 3.0.x compatibility

Scientific Software - Peer-reviewed - Python
Published by the-hampel over 4 years ago