Interface to the charge model
Obtain charges from electronegativity equilibration model
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(out), | contiguous | :: | qvec(:) |
Atomic partial charges |
|
| real(kind=wp), | intent(out), | optional, | contiguous | :: | dqdr(:,:,:) |
Derivative of the partial charges w.r.t. the Cartesian coordinates |
| real(kind=wp), | intent(out), | optional, | contiguous | :: | dqdL(:,:,:) |
Derivative of the partial charges w.r.t. strain deformations |