def test_UnitCell2():
uc = UnitCell(2,HEXAGONAL,np.array([2.0]))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(2,OBLIQUE,cell_param=np.array([3.0,4.0,np.pi/4.0]))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(2)
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
def test_UnitCell1():
uc = UnitCell(1,LAMELLAR,np.array([2.0]))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(1,cell_param=np.array([3.0]))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(1)
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
def test_Basis3():
b = "Bravais"
# N1,N2,N3 = 16,16,32
# uc = UnitCell(3,HEXAGONAL,np.array([1.0,2.0]))
# g1 = Group(3,b,uc.shape,"P6mm")
# gd1 = Grid(np.array([N1,N2,N3]),g1)
# bs = Basis(g1,gd1)
# render_structure_3d(bs,gd1,N1,N2,N3,1.0,
# save_img=False,show_img=False,save_data=False)
N1, N2, N3 = 32, 32, 32
uc = UnitCell(3)
g2 = Group(3, b, uc.shape, "Ia-3d")
gd2 = Grid(np.array([N1, N2, N3]), g2)
bs2 = Basis(g2, gd2)
render_structure_3d(bs2,
gd2,
N1,
N2,
N3,
1.0,
save_img=False,
show_img=False,
save_data=False)
def test_Basis1():
b = "Bravais"
uc = UnitCell(1,LAMELLAR,np.array([4.0]))
N1 = 128
g1 = Group(1,b,uc.shape,"P1")
gd1 = Grid(np.array([N1]),g1)
bs = Basis(g1,gd1)
print bs.__dict__
for s in bs.stars:
print s.__dict__
c = 1.0
# c = np.zeros(bs.N)
# c[0] = 1.0 * N1
# c[1] = 6.0
# c[2] = 4.0
# c[3] = 0.5
# c[4] = 3.0
render_structure_1d(bs,gd1,N1,c)
g2 = Group(1,b,uc.shape,"P-1")
gd2 = Grid(np.array([N1]),g2)
bs2 = Basis(g2,gd2)
print bs2.__dict__
for s in bs2.stars:
print s.__dict__
c = 1.0
# c = np.zeros(bs2.N)
# c[0] = 1.0 * N1
# c[1] = 6.0
# c[2] = 1.0
# c[3] = 3.0
# c[4] = 0.2
render_structure_1d(bs2,gd2,N1,c)
def test_Star3():
b = "Bravais"
uc = UnitCell(3, HEXAGONAL, np.array([2.0, 5.0]))
g1 = Group(3, b, uc.shape, "P6mm")
gd1 = Grid(np.array([4, 4, 4]), g1)
print gd1.Gsq
s1 = Star(g1, gd1, gd1.Gsq[56])
print s1.__dict__
def test_Star2():
b = "Bravais"
uc = UnitCell(2, HEXAGONAL, np.array([2.0]))
g1 = Group(2, b, uc.shape, "P6mm")
gd1 = Grid(np.array([128, 128]), g1)
print gd1.Gsq
s1 = Star(g1, gd1, gd1.Gsq[7])
print s1.__dict__
def test_UnitCell3():
uc = UnitCell(3,HEXAGONAL,np.array([2.0,5.0]))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(3,TRICLINIC,
cell_param=np.array(
[3.0,4.0,5.0,np.pi/3.0,np.pi/4.0,np.pi/5.0]
))
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
uc = UnitCell(3)
print uc.shape.__dict__
print uc.shape.h
print uc.shape.g
def test_Star1():
b = "Bravais"
uc = UnitCell(1, LAMELLAR, np.array([2.0]))
g1 = Group(1, b, uc.shape, "P1")
gd1 = Grid(np.array([9]), g1)
print gd1.Gsq
s1 = Star(g1, gd1, gd1.Gsq[5])
print s1.__dict__, "\n"
g2 = Group(1, b, uc.shape, "P-1")
gd2 = Grid(np.array([9]), g2)
print gd2.Gsq
s2 = Star(g1, gd1, gd1.Gsq[5])
print s2.__dict__, "\n"
def test_Basis1():
b = "Bravais"
uc = UnitCell(1, LAMELLAR, np.array([4.0]))
N1 = 128
for i in np.arange(100):
g1 = Group(1, b, uc.shape, "P1")
gd1 = Grid(np.array([N1]), g1)
bs = Basis(g1, gd1)
render_structure_1d(bs,
gd1,
N1,
1.0,
save_img=False,
show_img=False,
save_data=False)
def test_Basis2():
b = "Bravais"
N1, N2 = 64, 64
for i in np.arange(1):
uc = UnitCell(2, HEXAGONAL, np.array([2.0]))
g1 = Group(2, b, uc.shape, "P6mm")
gd1 = Grid(np.array([N1, N2]), g1)
bs = Basis(g1, gd1)
render_structure_2d(bs,
gd1,
N1,
N2,
1.0,
save_img=False,
show_img=True,
save_data=False)
def test_Basis3():
b = "Bravais"
N1,N2,N3 = 32,32,32
uc = UnitCell(3,HEXAGONAL,np.array([4.0,4.0]))
g = Group(3,b,uc.shape,"P6mm")
gd = Grid(np.array([N1,N2,N3]),g)
bs = Basis(g,gd)
print bs.__dict__
for s in bs.stars:
print s.__dict__
# c = 1.0
c = np.zeros(bs.N)
c[0] = N1 * N2 * N3;
c[1] = 10.0
c[2] = 50.0
c[3] = 1.0
# c[4] = 5.0
render_structure_3d(bs,gd,N1,N2,N3,c)
def test_Basis2():
b = "Bravais"
N1,N2 = 128,128
uc = UnitCell(2,RECTANGULAR,np.array([1.0,1.2]))
#print uc.__dict__
g1 = Group(2,b,uc.shape,"P2mm")
#print g1.__dict__
gd1 = Grid(np.array([N1,N2]),g1)
#gd1.lowBZ = -8
#gd1.highBZ = 8
bs = Basis(g1,gd1)
#for s in bs.stars:
#print s.__dict__
c = np.zeros(bs.N)
c[0] = 1.0*N1*N2
c[1] = 18.0
c[2] = 5.0
#c[3] = 3.0
#c[4] = 1.0
render_structure_2d(bs,gd1,N1,N2,c)