ase-koopmans 0.1.6

Atomic Simulation Environment for Koopmans

ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.

Webpage: http://wiki.fysik.dtu.dk/ase

ASE for Koopmans is a modified version of ASE that contains modifications specific to Koopmans functionals. Ultimately we hope that these changes will be merged with the official version of ASE.

ASE-Koopmans was forked from ASE v3.20.0b1.

Webpage: https://koopmans-functionals.org/

Requirements

• Python 3.6 or later

• NumPy (base N-dimensional array package)

• SciPy (library for scientific computing)

Optional:

• For ASE’s GUI: Matplotlib (2D Plotting)

• tkinter (for ase.gui)

• Flask (for ase.db web-interface)

Installation

Add ~/ase to your $PYTHONPATH environment variable and add ~/ase/bin to $PATH (assuming ~/ase is where your ASE folder is).

Testing

Please run the tests:

$ ase test  # takes 1 min.

and send us the output if there are failing tests.

Contact

For ASE

• Mailing list: ase-users

• IRC: #ase on freenode.net

Please send us bug-reports, patches, code, ideas and questions.

For Koopmans

• Mailing list: koopmans-users

Example

Geometry optimization of hydrogen molecule with NWChem:

>>> from ase import Atoms
>>> from ase.optimize import BFGS
>>> from ase.calculators.nwchem import NWChem
>>> from ase.io import write
>>> h2 = Atoms('H2',
               positions=[[0, 0, 0],
                          [0, 0, 0.7]])
>>> h2.calc = NWChem(xc='PBE')
>>> opt = BFGS(h2, trajectory='h2.traj')
>>> opt.run(fmax=0.02)
BFGS:   0  19:10:49    -31.435229     2.2691
BFGS:   1  19:10:50    -31.490773     0.3740
BFGS:   2  19:10:50    -31.492791     0.0630
BFGS:   3  19:10:51    -31.492848     0.0023
>>> write('H2.xyz', h2)
>>> h2.get_potential_energy()  # ASE's units are eV and Ang
-31.492847800329216

This example requires NWChem to be installed.

$ ase gui h2.traj