DIPELM  2.0
Public Attributes | List of all members
dipelm_types::molecule Type Reference

Molecule details. More...

Public Attributes

character(len=3) point_group
 Molecular point group. More...
 
real(idp) ion_charge
 Ion charge (atomic units). More...
 

Detailed Description

Molecule details.

Hold details of the molecule (might be desirable in the future to put geometry etc in here)

Member Data Documentation

◆ ion_charge

real(idp) dipelm_types::molecule::ion_charge

Ion charge (atomic units).

◆ point_group

character(len=3) dipelm_types::molecule::point_group

Molecular point group.

The documentation for this type was generated from the following file: