FuzzyQD 2.0

FuzzyQD 2.0 is a hybrid Python/C++ toolkit for quantum dot (QD) band structure modeling, leveraging C++/pybind11 bindings to libint2 for efficient Fourier transforms of atomic orbitals. Designed for high-throughput and HPC workflows, it features a robust command-line interface and parallel computation support.

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🚀 Features

• Efficient "fuzzy" band structure generation for quantum dots using AO Fourier transforms.
• Full command-line interface for reproducibility and easy scripting.
• C++/pybind11 backend, linked to libint2, for high computational speed.
• HPC-friendly: works out of the box with Slurm and environment variables.
• All parameters are set via command-line keywords—no need to edit the script.

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⚙️ Requirements

• Python: >= 3.9
• Conda (Miniconda or Anaconda, with conda-forge channel)
• C/C++ compilers: via the compilers metapackage (conda-forge)
• CMake: >= 3.22
• libint: >= 2.6 (conda-forge)
• Boost: (conda-forge)
• pybind11, numpy, scipy, matplotlib, pymatgen, seekpath

The recommended way is to use the provided environment.yml.

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🛠️ Installation

1. Clone the repository

git clone [email protected]:nlesc-nano/FuzzyQD_2.0.git
cd FuzzyQD_2.0

2. Create the conda environment

mamba env create -f environment.yml
conda activate fuzzyqd2

(If you don't have mamba, use conda env create -f environment.yml but mamba is faster.)

3. Install the package with C++ compilation

pip install .

or for development (editable install):

pip install -e .

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📖 Tutorial: Preparing MOs from CP2K

To generate the MO coefficients needed for FuzzyQD 2.0, follow these steps:

1. Run a single-point calculation in CP2K

After geometry optimization, perform a single-point calculation with the following SCF block:

&SCF
  MAX_SCF 25
  EPS_SCF 1.0E-3
  ADDED_MOS 10000
  SCF_GUESS RESTART
#  &OT
#    MINIMIZER DIIS
#    N_DIIS 7
#    PRECONDITIONER FULL_SINGLE_INVERSE
#  &END OT
&END SCF

⚠️ Important:

• Do not run OT calculations here.
• ADDED_MOS must cover at least the number of LUMOs you want to include in the fuzzy band structure.

2. Print MOs to file

Add the following to your CP2K input:

&PRINT
  &MO
    &EACH
      QS_SCF 100
    &END
    COEFFICIENTS
    MO_INDEX_RANGE 1085 6941
    NDIGITS 16
    ADD_LAST NUMERIC
    FILENAME MOs
  &END
&END PRINT

• MO_INDEX_RANGE should include all occupied and unoccupied MOs needed for the fuzzy band structure.
• ADDED_MOS must be ≥ number of LUMOs in MO_INDEX_RANGE.

3. Clean the MOs file

After the run, clean the MOs.txt file to remove headers and redundant information.

For RKS (closed-shell):

#!/bin/bash
INPUT="MOs.txt"
OUTPUT="MOs_cleaned.txt"

awk '
  BEGIN { skip=0; count=0 }
  /EIGENVALUES/ {
    count++
    if (count == 1) { skip=1; next }
    else if (count == 2) { skip=0; next }
  }
  skip == 0 { print }
' "$INPUT" | \
sed 's/MO|/ /g' | \
grep -v -E '^[[:space:]]*$' | \
grep -v 'E(Fermi)' | \
grep -v 'Band gap' > "$OUTPUT"

echo "✅ Cleaned file written to: $OUTPUT"

For UKS (open-shell):

#!/bin/bash
set -euo pipefail

INPUT="${1:-MOs.txt}"
ALPHA_RAW="MOs_alpha_raw.txt"
BETA_RAW="MOs_beta_raw.txt"
ALPHA_OUT="MOs_alpha.txt"
BETA_OUT="MOs_beta.txt"

awk '
  BEGIN { section=0 }
  /^[[:space:]]*MO\|[[:space:]]*[Aa][Ll][Pp][Hh][Aa]/ { section=1; print > a; next }
  /^[[:space:]]*MO\|[[:space:]]*[Bb][Ee][Tt][Aa]/ { section=2; print > b; next }
  section==1 { print > a }
  section==2 { print > b }
' a="$ALPHA_RAW" b="$BETA_RAW" "$INPUT"

clean_mos() {
  local IN="$1"
  local OUT="$2"
  sed 's/MO|/ /g' "$IN" \
    | grep -viE "alpha|beta" \
    | grep -v -E "^[[:space:]]*$" \
    | grep -v "E(Fermi)" \
    | grep -v "Band gap" > "$OUT"
}

if [ -s "$ALPHA_RAW" ]; then
  clean_mos "$ALPHA_RAW" "$ALPHA_OUT"
else
  echo "Warning: no ALPHA section found in $INPUT" >&2
  : > "$ALPHA_OUT"
fi

if [ -s "$BETA_RAW" ]; then
  clean_mos "$BETA_RAW" "$BETA_OUT"
else
  echo "Note: no BETA section found in $INPUT" >&2
  : > "$BETA_OUT"
fi

rm -f "$ALPHA_RAW" "$BETA_RAW"

echo "Alpha MOs written to: $ALPHA_OUT"
echo "Beta  MOs written to: $BETA_OUT"

4. First-time use

The first time you run fuzzy2 with an MO text file, reading may be slow (depending on number of basis functions and MOs).
A cached .npz file will be created for fast reuse in subsequent runs.

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🧩 Usage

Command Line Interface

All input parameters are mandatory and must be set via command line flags.
Lattice vectors are specified as three arguments (-A1, -A2, -A3), each requiring three floats.

Arguments

Flag	Description	Example
-A1	Lattice vector a1 (3 floats)	-A1 0.0 3.29 3.29
-A2	Lattice vector a2 (3 floats)	-A2 3.29 0.0 3.29
-A3	Lattice vector a3 (3 floats)	-A3 3.29 3.29 0.0
-bulk_xyz	Path to bulk DFT xyz file	-bulk_xyz bulk.xyz
-bulk_cif	Path to bulk CIF file	-bulk_cif HgTe.cif
-xyz	Path to QD xyz file	-xyz geom.xyz
-basis_txt	Path to basis set file (text)	-basis_txt BASIS_MOLOPT
-basis_name	Basis set name	-basis_name DZVP-MOLOPT-SR-GTH
-mo	Path to MO coefficients file	-mo MOs_cleaned.txt
-ewin	Energy window for plotting (eV)	-ewin -9 -3
-nthreads	Number of threads (int, or see SLURM)	-nthreads 8
--dos	Compute DOS	--dos
--pdos_atoms	Atoms for PDOS projection	--pdos_atoms all
--coop	Compute COOP	--coop all
-sigma_ev	PDOS broadening (eV)	-sigma_ev 0.02
-scaled_vmin	Scaling factor for fuzzy intensity	-scaled_vmin 1e3

Example command

fuzzy2 \
  -A1 6.58 0.0 0.0 \
  -A2 0.0 6.58 0.0 \
  -A3 0.0 0.0 6.58 \
  -bulk_cif HgTe.cif \
  -xyz geom.xyz \
  -basis_txt BASIS_MOLOPT \
  -basis_name DZVP-MOLOPT-SR-GTH \
  -mo MOs_cleaned_csr.npz \
  -ewin -10 -2 \
  -sigma_ev 0.02 \
  --dos \
  --pdos_atoms all \
  --coop all \
  -scaled_vmin 1e3

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📂 Input File Formats

• XYZ files: Standard xyz atom format. First line: number of atoms.
• CIF files: Standard Crystallographic Information File.
• BASIS/MO: Should match the format expected by your parsers.py.

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📈 Output

• Plots: fuzzy_band.png is saved in the current directory.
• Console log: Full progress and key calculation steps are printed.
• Additional files: (k-points, tick labels, DOS/PDOS/COOP) depending on flags.

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🐍 Python API Usage

You can also use the code as a Python library:

from fuzzy2 import main
from parsers import parse_basis, read_mos_txt2
import libint_fuzzy

# Use directly in your own workflow as needed.

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⚡ Troubleshooting

• ModuleNotFoundError: libint_fuzzy
  Check that the build succeeded, and that your Python environment is activated.

• C++/CMake errors
  Make sure Boost, pybind11, and libint2 are installed via conda-forge.

• Slow MO reading
  Use the .npz file generated after the first run for faster access.

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🤝 Contributing & Support

• Open issues and pull requests on GitHub.
• For questions, email Ivan Infante or open an issue.
• For technical code support, you can also contact the NLeSC Nano team.

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📝 License

This project is licensed under the MIT License (see LICENSE file).