Routines for Radial Integration of Dirac, Schrödinger, and Poisson Equations

Installers

conda install

  • linux-64  v1.0.4
  • osx-64  v1.0.4
  • win-64  v1.0.4
To install this package with conda run one of the following:
conda install -c conda-forge dftatom
conda install -c conda-forge/label/broken dftatom

Description

This library implements accurate and efficient radial Schrödinger and Dirac shooting-method solvers. They work with any grid and any numerical potential. In addition, it also implements a radial Poisson solver and density functional theory self-consistency cycle.

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