Abstract base class for classical interactions, like repulsion interactions. More...
Inheritance diagram for tblite_repulsion_type::repulsion_type:
Additional Inherited Members | |
 Public Member Functions inherited from tblite_container_type::container_type | |
| procedure | update (self, mol, cache) |
| Update container cache. | |
| procedure | variable_info (self) |
| Get information about density dependent quantities used in the energy. | |
| procedure | get_engrad (self, mol, cache, energies, gradient, sigma) |
| Evaluate non-selfconsistent part of the interaction. | |
| procedure | get_energy (self, mol, cache, wfn, energies) |
| Evaluate selfconsistent energy of the interaction. | |
| procedure | get_potential (self, mol, cache, wfn, pot) |
| Evaluate charge dependent potential shift from the interaction. | |
| procedure | get_gradient (self, mol, cache, wfn, gradient, sigma) |
| Evaluate gradient contributions from the selfconsistent interaction. | |
| procedure | info (self, verbosity, indent) |
| Information on container. | |
| Data Fields inherited from tblite_container_type::container_type | |
| character(len=:), allocatable | label |
| Label identifying this contribution. | |
Detailed Description
Abstract base class for classical interactions, like repulsion interactions.
This class provides a method to retrieve the contributions to the energy, gradient and virial within a given cutoff.
The documentation for this type was generated from the following file:
- /home/runner/work/tblite/tblite/src/tblite/repulsion/type.f90
