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

Installers

Info: This package contains files in non-standard labels.
  • linux-64 v1.0.4
  • osx-64 v1.0.4
  • win-64 v1.0.4

conda install

To install this package run one of the following:
conda install conda-forge::dftatom
conda install conda-forge/label/broken::dftatom
conda install conda-forge/label/cf202003::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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