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import numpy as np
from ase.calculators.siesta.parameters import Species, PAOBasisBlock
from ase import Atoms
def test_siesta(siesta_factory):
# Setup test structures.
h = Atoms('H', [(0.0, 0.0, 0.0)])
ch4 = Atoms('CH4', np.array([
[0.000000, 0.000000, 0.000000],
[0.682793, 0.682793, 0.682793],
[-0.682793, -0.682793, 0.682790],
[-0.682793, 0.682793, -0.682793],
[0.682793, -0.682793, -0.682793]]))
siesta = siesta_factory.calc()
# Test simple fdf-argument case.
atoms = h.copy()
siesta = siesta_factory.calc(
label='test_label',
fdf_arguments={'DM.Tolerance': 1e-3})
atoms.calc = siesta
siesta.write_input(atoms, properties=['energy'])
atoms = h.copy()
atoms.calc = siesta
siesta.write_input(atoms, properties=['energy'])
with open('test_label.fdf', 'r') as fd:
lines = fd.readlines()
assert any([line.split() == ['DM.Tolerance', '0.001'] for line in lines])
# Test (slightly) more complex case of setting fdf-arguments.
siesta = siesta_factory.calc(
label='test_label',
mesh_cutoff=3000,
fdf_arguments={
'DM.Tolerance': 1e-3,
'ON.eta': (5, 'Ry')})
atoms.calc = siesta
siesta.write_input(atoms, properties=['energy'])
atoms = h.copy()
atoms.calc = siesta
siesta.write_input(atoms, properties=['energy'])
with open('test_label.fdf', 'r') as f:
lines = f.readlines()
assert 'MeshCutoff\t3000\teV\n' in lines
assert 'DM.Tolerance\t0.001\n' in lines
assert 'ON.eta\t5\tRy\n' in lines
# Test setting fdf-arguments after initiation.
siesta.set_fdf_arguments(
{'DM.Tolerance': 1e-2,
'ON.eta': (2, 'Ry')})
siesta.write_input(atoms, properties=['energy'])
with open('test_label.fdf', 'r') as f:
lines = f.readlines()
assert 'MeshCutoff\t3000\teV\n' in lines
assert 'DM.Tolerance\t0.01\n' in lines
assert 'ON.eta\t2\tRy\n' in lines
# Test initiation using Species.
atoms = ch4.copy()
species, numbers = siesta.species(atoms)
assert all(numbers == np.array([1, 2, 2, 2, 2]))
siesta = siesta_factory.calc(species=[Species(symbol='C', tag=1)])
species, numbers = siesta.species(atoms)
assert all(numbers == np.array([1, 2, 2, 2, 2]))
atoms.set_tags([0, 0, 0, 1, 0])
species, numbers = siesta.species(atoms)
assert all(numbers == np.array([1, 2, 2, 2, 2]))
siesta = siesta_factory.calc(species=[Species(symbol='H', tag=1, basis_set='SZ')])
species, numbers = siesta.species(atoms)
assert all(numbers == np.array([1, 2, 2, 3, 2]))
siesta = siesta_factory.calc(label='test_label', species=species)
siesta.write_input(atoms, properties=['energy'])
with open('test_label.fdf', 'r') as f:
lines = f.readlines()
lines = [line.split() for line in lines]
assert ['1', '6', 'C.lda.1'] in lines
assert ['2', '1', 'H.lda.2'] in lines
assert ['3', '1', 'H.lda.3'] in lines
assert ['C.lda.1', 'DZP'] in lines
assert ['H.lda.2', 'DZP'] in lines
assert ['H.lda.3', 'SZ'] in lines
# Test if PAO block can be given as species.
c_basis = """2 nodes 1.00
0 1 S 0.20 P 1 0.20 6.00
5.00
1.00
1 2 S 0.20 P 1 E 0.20 6.00
6.00 5.00
1.00 0.95"""
basis_set = PAOBasisBlock(c_basis)
species = Species(symbol='C', basis_set=basis_set)
siesta = siesta_factory.calc(label='test_label', species=[species])
siesta.write_input(atoms, properties=['energy'])
with open('test_label.fdf', 'r') as f:
lines = f.readlines()
lines = [line.split() for line in lines]
assert ['%block', 'PAO.Basis'] in lines
assert ['%endblock', 'PAO.Basis'] in lines
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