slater-orbital 0.3

Slater-type orbital slice visualizer with effective nuclear charge

slater-orbital

slater-orbital is a Python package with CLI and Tkinter GUI for visualizing 2D orbital slices. It keeps the plotting experience close to the H-orbital program while replacing the right panel with multi-electron Slater-type orbital (STO) models based on effective nuclear charge.

Project version: 0.3

Scientific basis

The program provides three effective-charge models, based on four key papers:

1. slater_rules: classical Slater shielding model.
2. clementi1963: SCF STO exponents from Clementi-Raimondi (1963), extended by Clementi-Raimondi-Reinhardt (1967); internal conversion uses Zeff = n * xi.
3. guerra2017: tabulated relativistic Dirac-Fock effective charges.

Wavefunction form:

[ \psi(r,\theta,\phi)=R_{\mathrm{STO}}(r; n,\zeta),Y_l^m(\theta,\phi), \quad \zeta=\frac{Z_{\mathrm{eff}}}{n} ]

Model coverage in GUI

• slater_rules: Z = 2..36
• clementi1963: Z = 2..86
• guerra2017: Z = 2..118

When clementi1963 is used for ions (charge != 0), the code applies an ion correction using the Slater-model delta Zeff.

Features

• CLI rendering modes: density, real, imag, radial_distribution
• Slice controls: --plane, --value, --range, --points
• Effective-charge controls: --element, --electrons, --model, --zeta
• Radial comparison mode: --compare-electrons 1,2,8,...
• GUI side-by-side comparison:
  • left panel fixed to analytic hydrogen
  • right panel selectable element/charge/model
  • auto-refresh on parameter changes

Installation

python -m pip install -e .

Development install:

python -m pip install -e '.[dev]'

Quick start

CLI:

# O atom (neutral), 2p(m=0) real-part slice
slater-orbital 2 1 0 --element 8 --electrons 8 --mode real --plane z --value 0

# Compare radial profile during filling
slater-orbital 2 0 0 --element 8 --mode radial_distribution --compare-electrons 1,2,4,6,8

# Use Guerra model
slater-orbital 2 1 0 --element 8 --electrons 8 --model guerra2017 --mode real

GUI:

slater-orbital-ui

Test

python -m pytest

Code layout

• slater_orbital/analytic.py: STO and hydrogen analytic wavefunctions
• slater_orbital/slater.py: Zeff model dispatcher and Clementi ion correction
• slater_orbital/clementi_data.py: Clementi 1963/1967 exponent tables
• slater_orbital/guerra_data.py: Guerra 2017 Zeff tables
• slater_orbital/cli.py: command-line plotting entrypoint
• slater_orbital/gui.py: side-by-side GUI application
• slater_orbital/plotting.py: Matplotlib rendering helpers
• slater_orbital/slicing.py: plane grid and spherical transform helpers
• slater_orbital/modes.py: complex field mode mapping
• slater_orbital/auto_settings.py: automatic extent/plane selection
• slater_orbital/electron_config.py: aufbau occupation helpers
• slater_orbital/quantum_numbers.py: quantum number parsing and validation
• slater-orbital, slater-orbital-ui: launcher scripts

Detailed file-level notes: docs/FILES.md

GitHub and PyPI release checklist (v0.3)

# 1) clean env and install build tools
python -m pip install --upgrade build twine

# 2) run tests
python -m pytest

# 3) build distributions
python -m build

# 4) verify package metadata
python -m twine check dist/*

# 5) upload to PyPI (or TestPyPI first)
python -m twine upload dist/*

For GitHub release:

1. Create tag v0.3
2. Push tag and release notes
3. Attach source/wheel artifacts from dist/ if desired

References

1. Slater, J. C. (1930). Atomic Shielding Constants. Phys. Rev. 36, 57-64.
2. Clementi, E.; Raimondi, D. L. (1963). Atomic Screening Constants from SCF Functions. J. Chem. Phys. 38, 2686-2689.
3. Clementi, E.; Raimondi, D. L.; Reinhardt, W. P. (1967). Atomic Screening Constants from SCF Functions. II. J. Chem. Phys. 47, 1300-1307.
4. Guerra, M.; Gaudreau, P.; et al. (2017). Relativistic atomic screening constants from Dirac-Fock calculations. At. Data Nucl. Data Tables 117-118.