pyCADMium

Documentation

Python Module Index

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	`CADMium`
	`CADMium.kohnsham`
	`CADMium.partition`
	`CADMium.psgrid`
	`CADMium.pssolver`

CONTENTS:

Installation
The Coordinate System
- Symmetry Considerations
- Discretization
Getting Started
- Molecules in the PSgrid
- Kohn-Sham calculation
API Documentation
- CADMium Package

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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