| Title
A single sentence description.
|
Dimer C1 Continuity Check |
|---|---|
| Description |
Determines whether a model has a continuous energy and first derivative, i.e. belongs to the C^1 continuity class, for all possible dimers. For a model supporting N species, there are N + N!/(2(N-2)!) dimers for all possible species combinations. For each dimer, the equilibrium separation and cutoff are determined. The continuity across the cutoff is assessed. Then an analysis is performed to detect any discontinuities from half the equilibrium distance to the cutoff. Although the verification check only requires C^1 continuity to pass, continuity up to 3rd order is checked and reported. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Ellad B. Tadmor |
| Maintainer |
Ellad B. Tadmor |
| Published on KIM | 2017 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| VC_303890932454_000 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| DimerContinuityC1__VC_303890932454_000 |
| Citable Link | https://openkim.org/cite/VC_303890932454_000 |
| KIM Item Type | Verification Check |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 1.9.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
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| DimerContinuityC1__VC_303890932454_000.txz | Tar+XZ | Linux and OS X archive |
| DimerContinuityC1__VC_303890932454_000.zip | Zip | Windows archive |