.. _dft:

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dft
***

solve_poisson
=============

Solve the Poisson equation.

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   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 10
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 6
          :linenos:

get_n_total
===========

Calculate the total electronic density.

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   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 18-20
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 16-18
          :linenos:

orth
====

Orthogonalize coefficient matrix W.

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   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 27-28
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 27-28
          :linenos:

get_grad
========

Calculate the energy gradient with respect to W.

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   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 36-44
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 38-46
          :linenos:

H
=

Left-hand side of the eigenvalue equation.

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   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 52-53
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 56-57
          :linenos:

Q
=

Operator needed to calculate gradients with non-constant occupations.

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   :header-rows: 1

   * - Python
     - Julia
   * - .. rli:: https://gitlab.com/wangenau/simpledft/-/raw/main/simpledft/dft.py
          :language: python
          :lines: 61-65
          :linenos:
     - .. rli:: https://gitlab.com/wangenau/simpledft.jl/-/raw/main/src/dft.jl
          :language: julia
          :lines: 67-71
          :linenos: