dqc
stable

Getting started

  • Installation
  • How to contribute
  • Tutorials
    • Calculating force
    • Calculating gradients of xc functional
    • Alchemical perturbation

Modules

  • Systems (dqc)
  • QCCalc (dqc)
  • Other APIs (dqc)

Submodules

  • Hamilton (dqc.hamilton)
  • XC (dqc.xc)
  • Data structures (dqc.utils)
dqc
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  • Tutorials
  • Edit on GitHub

TutorialsΒΆ

  • Calculating force
  • Calculating gradients of xc functional
  • Alchemical perturbation
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© Copyright 2021, Muhammad Firmansyah Kasim Revision a539cb0a.

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