pyCADMium

Documentation

CONTENTS:

  • Installation
  • The Coordinate System
    • Symmetry Considerations
    • Discretization
  • Getting Started
    • Molecules in the PSgrid
    • Kohn-Sham calculation
  • API Documentation
    • CADMium Package
      • Functions
      • Classes
      • Class Inheritance Diagram

GRID EXAMPLES:

  • Generating a basic Grid
  • How to genererate pyCADMiums logo?

KOHN-SHAM DFT ATOM EXAMPLES:

  • README: Atoms and Diatomics
  • Hydrogen Exact
  • Hydgrogen LDA with Plotted Potentials
  • Helium LDA
  • Beryllium LDA
  • Boron LDA
  • Carbon LDA
  • Nitrogen LDA
  • Oxygen LDA
  • LDA Neon

KOHN-SHAM DFT DIATOMIC EXAMPLES:

  • README: Diatomics
  • Sodium LDA
  • CO LDA
  • O_2 LDA
  • F_2 LDA

PDFT INVERSION EXAMPLES:

  • README: Inversions
  • Be2 PDFT Inversion - WuYang
  • H2+ PDFT Inversion
  • H2 PDFT Inversion - Orbital Invert
  • He2 PDFT Inversion - WuYang
  • Li2 PDFT Inversion - Orbital Invert
  • H2 ENS PDFT Inversion
  • H2 FOO PDFT Inversion
  • H2+ ENS PDFT Inversion
  • Li2 FOO PDFT Inversion
  • Li2 ENS PDFT Inversion
  • Li2 FOO PDFT Inversion

DELOCALIZATION AND STATIC CORRELATION EXAMPLES:

  • README: Delocalization and Static Correlation Errors.
  • Corrected Bond Stretch
  • H2PLUS
  • H2
  • Stretched PDFT H_2
  • Stretched LDA H_2
  • Stretched PDFT H_2+
  • Stretched LDA H_2
  • Stretched LDA Li_2
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