Utilities

The utilities directory contains optional helper scripts for plotting, analysis, batch checks, and specialized debugging. These are separate from the main workflow commands DMFT.py and postDMFT.py.

Most users should start with:

DMFT.py -h
postDMFT.py -h

Use the utilities when you need lower-level analysis or a quick diagnostic that is not covered by the main workflow.

Running Utilities

The utilities are not a replacement for DMFT.py or postDMFT.py. They usually assume that DMFTwDFT has already been installed and that the bin directory is available through PATH and PYTHONPATH.

Run them by path from the expected working directory, for example:

python /path/to/DMFTwDFT3/utilities/plotDMFT.py -h

If you use them frequently, you can add the utilities directory to your shell PATH yourself. setup.py only adds the bin directory automatically.

Plotting

Utility	Run From	Purpose
plotDMFT.py	A completed DMFT directory	Plots real and imaginary parts of G_loc.out.*, averaged sig.inp.*, and optionally ac/Sig.out. Writes PDFs under plots.
plotDMFTDOS.py	A directory containing G_loc.out from a DOS run	Produces a simple projected DOS plot DMFT-PDOS.png. This script has hard-coded orbital-column assumptions and may need editing for other orbital orderings.

Example:

python /path/to/DMFTwDFT3/utilities/plotDMFT.py \
  -siglistindex 5 \
  -cor_orb_index 1 2 \
  -cor_orb_labels '$e_g$' '$t_{2g}$'

Analysis

Utility	Run From	Purpose
Z.py	A completed DMFT directory	Estimates quasiparticle residue and effective mass from the low-frequency imaginary-axis self-energy files sig.inp.*.
DMFT-total-energy.py	A directory containing one DMFT run, or a batch root with numbered run directories	Reads DMFT/INFO_ITER and reports or tabulates averaged total-energy estimates.
electron_count.py	A DFT/DMFT setup directory with input.toml and DFT inputs	Estimates the total electron count in the Wannier manifold. This can help set n_tot.

Examples:

python /path/to/DMFTwDFT3/utilities/Z.py -siglistindex 5 -cor_orb_index 1
python /path/to/DMFTwDFT3/utilities/DMFT-total-energy.py -navg 5
python /path/to/DMFTwDFT3/utilities/countDMFT.py -type dmft

Batch Checks

Utility	Run From	Purpose
countDMFT.py	A batch root containing DMFT or HF directories, or numbered run directories	Checks whether DMFT/HF runs and selected post-processing steps are complete. Writes incomplete-run lists.

Examples:

python /path/to/DMFTwDFT3/utilities/countDMFT.py -type dmft
python /path/to/DMFTwDFT3/utilities/countDMFT.py -type dmft -po ac dos
python /path/to/DMFTwDFT3/utilities/countDMFT.py -type dmft -p vacancy

Specialized Or Legacy Helpers

These utilities are more specialized and may require material-specific files, interactive input, or edits before use.

Utility	Run From	Purpose
hermitiancheck.py	A directory containing dmft-nkij.dat or a specified equivalent file	Checks Hermiticity of a DMFT occupancy matrix dump and writes eigenvalue/diagonal summaries.
oreo.py	A VASP phonon/deformation analysis directory with OUTCAR	Extracts band shifts into deltEps_*.deig files. Interactive and specialized.
Re_wt.py	A VASP-derived deformation analysis directory with OUTCAR and deltEps_*.deig files	Reweights deformation data using mode components. Interactive and specialized.
co_eff_phon.py	A phonon analysis directory with OUTCAR, DYNMAT, and deltEps_*.deig files	Combines phonon-mode coefficients with deformation data. Interactive and specialized.

Example:

python /path/to/DMFTwDFT3/utilities/hermitiancheck.py 28 512 dmft-nkij.dat

Current Path

The directory was renamed from scripts to utilities to better describe its role. Current documentation uses utilities; older PDFs or notes may still refer to /scripts.