def testA2(self):
import matter
struct = matter.Structure(
lattice=matter.Lattice(a=1,
b=1,
c=1,
alpha=acos1_3,
beta=acos1_3,
gamma=acos1_3),
sgid=229,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2)
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90),
sgid=229,
atoms=[
matter.Atom('Cu', xyz=[0, 0, 0]),
matter.Atom('Cu', xyz=[0.5, 0.5, 0.5])
],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A2)
return
def test3(self):
# simple cubic
import matter
lattice = matter.Lattice(a=3.701,
b=3.701,
c=3.701,
alpha=90,
beta=90,
gamma=90)
atom1 = matter.Atom('C')
atom2 = matter.Atom('H', [0.5, 0.5, 0])
atom3 = matter.Atom('H', [0.5, 0, 0.5])
atom4 = matter.Atom('H', [0, 0.5, 0.5])
struct = matter.Structure([atom1, atom2, atom3, atom4],
lattice=lattice,
sgid=221)
from bvk.BvKBond import BvKBond
bond = BvKBond()
bond.matter = struct
bond.uses_primitive_unitcell = 1
bond.A = 0
bond.B = 0
bond.Boffset = [1, 1, 0]
bond.Boffset_is_fractional = 0
# 110
print 'bond 110 for sc lattice'
for constraint in findForceContantTensorConstraints(bond):
print constraint
return
def testA1(self):
import matter
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60),
sgid=225,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), A1)
return
def testMethodInStructureClass(self):
import matter
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=60, beta=60, gamma=60),
sgid=225,
atoms=[matter.Atom('Cu')],
)
self.assertEqual(struct.StrukturberichtDesignation, A1)
return
def testB2(self):
import matter
struct = matter.Structure(
lattice=matter.Lattice(a=1, b=1, c=1, alpha=90, beta=90, gamma=90),
sgid=221,
atoms=[matter.Atom('Cs'),
matter.Atom('Cl', xyz=[0.5, 0.5, 0.5])],
)
self.assertEqual(StrukturberichtDesignationFinder().find(struct), B2)
return
def _qVector(self, h, k, l):
"Returns q-vector from (h, k, l) parameters"
import matter # import matter package
import numpy
lat = matter.Lattice(self._a, self._b, self._c, self._alpha,
self._beta, self._gamma)
rb = lat.recbase # Reciprocal matrix
trb = rb.T # Should I transpose it?
q = 2 * PI * (h * trb[0] + k * trb[1] + l * trb[2])
return numpy.sqrt(numpy.dot(q, q))
def getLattice(lines):
# !!! This demands that 2nd line contains lattice parameters
cell = lines[1] # Second lines should have lattice parameters
assert cell.startswith('# CELL')
cell = cell.replace("#", "")
par = cell.split()
# Parse lattice parameters: a, b, c, alpha, beta, gamma
(_a, _b, _c, _alpha, _beta, _gamma) = \
(float(par[1]), float(par[2]), float(par[3]),
float(par[4]), float(par[5]), float(par[6]))
# lattice
import matter
lat = matter.Lattice(_a, _b, _c, _alpha, _beta, _gamma)
return lat
def testWriter(self):
p = getParser()
import matter
a = 1.5
lattice = matter.Lattice(2 * a, 2 * a, 2 * a, 90, 90, 90)
atoms = [matter.Atom('Ni'), matter.Atom('Ni', (0.5, 0.5, 0.5))]
struct = Structure(lattice=lattice, atoms=atoms, sgid=229)
print 'original unitcell, cartesian coords'
print '\n'.join(p.toLines(struct))
print 'original unitcell, fractional coords'
print '\n'.join(p.toLines(struct, use_fractional_coordinates=1))
print 'primitive unitcell, cartesian coords'
print '\n'.join(p.toLines(struct, use_primitive_unitcell=1))
print 'primitive unitcell, fractional coords'
print '\n'.join(
p.toLines(struct,
use_primitive_unitcell=1,
use_fractional_coordinates=1))
return