Skip to content

input file documentation #94

@lancejnelson

Description

@lancejnelson

I'm having a hard time knowing 1) what options are available for use in the input file and 2) what the meaning of some tags are in the input file. For example:

  1. What possible embedding functions are implemented. I see FinnisSinclair and a shiftedscaled version of FS. Are there any others?
  2. Exactly how is the FS function shifted and scaled and do we have control over those parameters?
  3. What is meant by drho_core_cut, rho_core_cut etc.
  4. In the "bonds" section of the input file, what bases are allowed and where can we find their functional forms so we know the meaning of "radparameters"
  5. What are the possible cutoff functions allowed?
  6. What are the meaning of "core_repulsion" parameters?
  7. What about dcut?

Thank you in advance.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions