[ase-users] About SinglePointCalculator command...?

[Michael Joseph Waters]

Hi DGKang,

SinglePointCalculator acts as a cache of data like energy, forces, and stress for a single structure. It's typically used when there isn't another calculator object that contains the data.

Is your MD simulation running in ASE with some code like Lammps on the back end? If yes, there should be an easier way.

If not, calc.results is a dict that stores data like this:

results['energy'] = 87.345344
results['forces']  = [[3.7867, 6.30303, 4.3010],
                              [1.2367, 4.340303, 1.32010]]

Best,
-Mike

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Dong gi Kang via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Thursday, December 10, 2020 9:43 AM
To: ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
Subject: [ase-users] About SinglePointCalculator command...?


Dear all,



I am advised to use single point calculator in order to pass the MD calculation results:

` ` `

db = []

def collect_data():

    atoms_copy = atoms.copy()                                                                                                     # copy the results of the MD calcs as atoms_copy

    atoms_copy.calc = SinglePointCalculator(atoms, **atoms.calc.results)                  # do structure constraint calc (single p. calc.) of atoms (?) or results from MD calc (?)

    db.append(atoms_copy) (atoms, **atoms.calc.results)

` ` `

To learn about SinglePointCalculator I have searched in ase document page but did not show anything about the commands.



Could you please explain what **atoms.calc.results do? And what ** do which is placed in front of the command?



I appreciate your time and advice in advance.

Kind regards,



DGKang




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