Commit b5244bff by Jens Jørgen Mortensen

### More robust test

parent c02b2ba7
 from __future__ import print_function from math import pi, cos, sin from ase import Atoms from ase.parallel import paropen from gpaw import GPAW, setup_paths, FermiDirac setup_paths.insert(0, '.') ... ... @@ -9,10 +10,10 @@ a = 12.0 # use a large cell d = 0.9575 t = pi / 180 * 104.51 atoms = Atoms('OH2', [(0, 0, 0), (d, 0, 0), (d * cos(t), d * sin(t), 0)], cell=(a, a, a)) [(0, 0, 0), (d, 0, 0), (d * cos(t), d * sin(t), 0)], cell=(a, a, a)) atoms.center() calc1 = GPAW(h=0.2, ... ... @@ -32,4 +33,5 @@ atoms[0].magmom = 1 atoms.set_calculator(calc2) e2 = atoms.get_potential_energy() + calc2.get_reference_energy() print('Energy difference' , e2 - e1) with paropen('dks.result', 'w') as fd: print('Energy difference:', e2 - e1, file=fd)
 ... ... @@ -14,6 +14,6 @@ def workflow(): if __name__ == '__main__': from gpaw.test import equal exec(open('plot.py').read()) e_dks = float(open('dks.py.output').readline().split()[2]) e_dks = float(open('dks.result').readline().split()[2]) equal(e_dks, 532.508, 0.001) exec(open('h2o_xas_box2.py').read())
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