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=========
Calculate
=========
(currently disabled)
Set calculator
--------------
Allows :mod:`ase.gui` to choose a calculator for internal computations (see
below). Different density functional codes and force fields, as well
as the EMT calculator are available. For the FHI-aims and VASP
calculators, it is also possible to export an entire set of input
files.
Energy and forces
-----------------
Invokes the currently set calculator and provides energies and
optional forces for all atoms.
Energy minimization
-------------------
Runs an ASE relaxation using the currently selected calculator with a
choice of relaxation algorithm and convergence criteria. Great for
quickly (pre-)relaxing a molecule before placing it into a bigger
system.
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