The Minimum class represents a minimum in the database.
| Parameters : | energy : float coords : numpy array
|
|---|
See also
Notes
To avoid any double entries of minima and be able to compare them, only use Database.addMinimum() to create a minimum object.
Attributes
| energy : | the energy of the minimum |
| coords : | the coordinates of the minimum. This is stored as a pickled numpy array which SQL interprets as a BLOB. |
| fvib : | the log product of the squared normal mode frequencies. This is used in the free energy calcualations |
| pgorder : | point group order |
| invalid : | a flag that can be used to indicate a problem with the minimum. E.g. if the Hessian has more zero eigenvalues than expected. |
| user_data : | Space to store anything that the user wants. This is stored in SQL as a BLOB, so you can put anything here you want as long as it’s serializable. Usually a dictionary works best. |
Methods
| id() | return the sql id of the object |