Crate xtb_model

Source

Modules§

  • libxtb
    Low level wrapper for xtb api
  • test
    test data adopted from xtb-src/test/api/c_api_example.c

Structs§

  • XtbModel
    High level abstraction for XTB evaluation of energy and gradient
  • XtbParameters
    Possible parameters for XTB calculation.

Enums§