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"""Test suit for the CP2K ASE calulator.
http://www.cp2k.org
Author: Ole Schuett <ole.schuett@mat.ethz.ch>
"""
from ase.build import molecule
inp = """
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
&MGRID
CUTOFF 400
&END MGRID
&XC
&XC_FUNCTIONAL LDA
&END XC_FUNCTIONAL
&END XC
&POISSON
PERIODIC NONE
PSOLVER MT
&END POISSON
&END DFT
&SUBSYS
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-LDA
&END KIND
&END SUBSYS
&END FORCE_EVAL
"""
def test_h2_none(cp2k_factory):
# Basically, the entire CP2K input is passed in explicitly.
# Disable ASE's input generation by setting everything to None.
# ASE should only add the CELL and the COORD section.
calc = cp2k_factory.calc(
basis_set=None,
basis_set_file=None,
max_scf=None,
cutoff=None,
force_eval_method=None,
potential_file=None,
poisson_solver=None,
pseudo_potential=None,
stress_tensor=False,
xc=None,
label='test_H2_inp',
inp=inp
)
h2 = molecule('H2', calculator=calc)
h2.center(vacuum=2.0)
energy = h2.get_potential_energy()
energy_ref = -30.6989595886
diff = abs((energy - energy_ref) / energy_ref)
assert diff < 1e-10
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