1D Density Functional Theory Solver

This is a python based 1D Density Functional Theory Software package.

It is used for solving problems in a single dimension, also called “One-D”. What gets confusing is that its for solving DFT problems, (Adding a second D). This is not, however, a 2D solver despite being solving 1DDFT problems.

Git Repository

https://github.com/pedersor/DFT_1d

Contents:

• Modules
  • Non-interacting Solver
  • External Potentials
  • Functionals
  • Kohn-Sham DFT solver
  • Hartree-Fock solver
• User guide
  • Installation
  • Hartree Fock SCF
• Examples
  • Hartree-Fock Self-Consistent Field Example
  • Kohn-Sham DFT Example
  • Poschl-Teller potentials
• Installation
  • Pip install
  • Manual install
• References
• About and Contact
  • License
  • Authors
  • Acknowledgments
• Cite
  • BibTex
  • EndNote RIS

Indices and tables

• Index

• Module Index

• Search Page

Todo

• Decide on if DOI wanted, Ryan M can make it for you then.

• Maybe add some more info for citing later.

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/docs/rst_source/cite.rst, line 7.)

Todo

• Authors? I always think its nice to have authors defined in the module, so that when you want to contact the right person you know who to follow up with. -RJM

• Imports seem to have a random order. Set lint to give us a specific order and then stick to that. -RJM

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/docs/rst_source/modules.rst, line 6.)

Todo

• Figure out what to do about joint copyright holders (Google + other)

• Clean out unused example rst content in here.

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/DFT_1d/non_interacting_solver.py:docstring of non_interacting_solver, line 17.)

Todo

• hf: replace with Chris’ matrix muliplication code. Much cleaner.

• Docs need love.

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/DFT_1d/functionals.py:docstring of functionals, line 13.)

Todo

• Comments in KS solver funciton should be in doc format

• solve_self_consistent_density needs summary sentence

• Linting?

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/DFT_1d/ks_dft.py:docstring of ks_dft, line 10.)

Todo

• Comments in HF solver funciton should be in doc format

• solve_self_consistent_density needs summary sentence

• Clean out unused example rst content in here.

• linting?

(The original entry is located in /mnt/c/Users/vgncssd/Google Drive/github_projects/ks_dft_1d/DFT_1d/hf_scf.py:docstring of hf_scf, line 10.)