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 testMatter():
pwInput = PWInput(config=testSCFString)
struct = matter.Structure()
struct.read('data/graphite.cif', format='cif')
#struct.read('data/PbTe.cif', format='cif')
#struct.read('data/Ni.stru', format='pdffit')
#struct.read('data/CdSe-wurtzite.stru', format='pdffit')
print struct
print struct.lattice.base
#struct = Structure(filename='data/Ni.stru')
#struct = Structure(filename='data/graphite.cif')
#struct = Structure(filename='data/PbTe.cif')
#struct = Structure(filename='data/CdSe-wurtzite.stru')
#struct = Structure(pbte)
# does not work well in matter:
#s = pbte.writeStr(format='cif')
at1 = Atom('V', [0., 0., 0.])
at2 = Atom('V', [0.5, 0., 0.])
at3 = Atom('V', [0., 0.5, 0.])
at4 = Atom('V', [0., 0., 0.5])
at5 = Atom('V', [0.5, 0.5, 0.])
at6 = Atom('V', [0., 0.5, 0.5])
at7 = Atom('V', [0.5, 0., 0.5])
at8 = Atom('V', [0.5, 0.5, 0.5])
at9 = Atom('V', [0.25, 0.25, 0.25])
at10 = Atom('Fe', [0.75, 0.25, 0.25])
at11 = Atom('V', [0.75, 0.75, 0.25])
at12 = Atom('Fe', [0.25, 0.75, 0.25])
at13 = Atom('Fe', [0.25, 0.25, 0.75])
at14 = Atom('V', [0.75, 0.25, 0.75])
at15 = Atom('Fe', [0.75, 0.75, 0.75])
at16 = Atom('V', [0.25, 0.75, 0.75])
struct2 = Structure([
at1, at2, at3, at4, at5, at6, at7, at8, at9, at10, at11, at12, at13,
at14, at15, at16
],
lattice=Lattice(2, 2, 2, 90, 90, 90))
#print struct
massList = [50., 55.]
psList = ['ps1', 'ps2']
#massList = [1, 2, 3, 4, 5, 6,1, 2, 3, 4, 5, 6]
#psList = ['ps1', 'ps2', 'ps2', 'ps3', 'ps4','ps1', 'ps2', 'ps2', 'ps3', 'ps4']
# pwInput.structure.load(ibrav = 0, structure = struct, \
# massList = massList, psList = psList)
#pwInput.structure.load(structure = struct )
#print pwInput.structure.atomLabels()
pwInput.structure.load(structure = struct, ibrav = 2, \
massList = massList, psList = psList)
# pwInput.structure.setStructureFromDiffpyStructure(struct, \
# massList = massList,\
# psList = psList)
# pwInput.structure.setReducedStructureFromDiffpyStructure(struct, ibrav = 2, \
# massList = massList,\
# psList = psList)
# this will update string s:
#s = ''
#s = pwInput.structure.toString(string = s)
#pwInput.removeNamelist('system')
#pwInput.removeCard('atomic_species')
#pwInput.removeCard('atomic_positions')
#pwInput.removeCard('cell_parameters')
#pwInput.structure.parseInput()
s = pwInput.structure.toString()
#pwInput.structure.atomicPositionsType = 'alat'
#s = pwInput.structure.toString()
#pwInput.structure.save('scf.in')
print s