### GET K POINTS ###
prim = np.array([[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]
]) * a #primitive lattice vectors
specialk = np.array([
[0, 0, 0], #gamma
[0.5, 0, 0.5], #X
[0.375, 0.375, 0.75], #K
[0, 0, 0], #gamma
[0.5, 0.5, 0.5]
]) #L
#special reciprocal lattice points
klabel = np.array(('G', 'X', 'K', 'G', 'L'))
kpoints, kdist = ty.makeKpoints(prim, specialk, dk) #get the k point vectors
#from a funtion
## GET VELOCITIES AND CALCULATE SED ###
with open(velsfile, 'r') as fid:
nk = len(kpoints) #number of k points
ids = np.zeros((num))
nc = max(uc) + 1
nb = len(masses)
ids = np.argwhere(types == 1) #atoms in this basis pos
cellvec = pos[ids[:, 0], :] #coords of fcc basis atom
cellvec = cellvec[np.argsort(uc[ids][:, 0]), :] #sort by unit cell
sed = np.zeros((tn, nk)).astype(complex) #spectral energy density
#the data is read in in chunks and the chunks are mathed upon until
specialk = np.array([
[0, 0, 0], #G
[0.5, 0, 0], #X
[0.5, 0.5, 0], #S
[0, 0.5, 0], #Y
[0, 0, 0], #G
[0, 0, 0.5], #Z
[0.5, 0, 0.5], #U
[0.5, 0.5, 0.5], #R
[0, 0.5, 0.5], #T
[0, 0, 0.5]
]) #Z
#special reciprocal lattice points
klabel = np.array(('G', 'X', 'S', 'Y', 'G', 'Z', 'U', 'R', 'T', 'Z'))
kpoints, kdist = ty.makeKpoints(prim, specialk,
dk) #get the input k space arrays
#from a funtion
### GET VELOCITIES AND CALCULATE SED ###
with open(velsfile, 'r') as fid:
nk = len(kpoints) #number of k points
ids = np.zeros((num))
nc = max(uc) + 1
nb = len(masses)
ids = np.argwhere(types == 1) #atoms in this basis pos
cellvec = pos[ids[:, 0], :] #coords of fcc basis atom
cellvec = cellvec[np.argsort(uc[ids][:, 0]), :] #sort by unit cell
sed = np.zeros((tn, nk)).astype(complex) #spectral energy density
#the data is read in in chunks and the chunks are mathed upon until
diamond = a / 4.0 #tranlation vector to 2nd basis atom
specialk = np.array([
[0, 0, 0], #gamma
[0.5, 0, 0.5], #X
[0.375, 0.375, 0.75], #K
[0, 0, 0], #gamma
[0.5, 0.5, 0.5]
]) #L
#special reciprocal lattice points
klabel = np.array(('G', 'X', 'K', 'G', 'L'))
dk = 100 #k space mesh, number of points between speciak k points
###
### CALCULATE K-SPACE POINTS ###
kpoints, kdist = ty.makeKpoints(prim, specialk, dk)
del prim, a
####
### READ IN COORDINATES OF ATOMS ###
num, types, masses, pos = ty.readData(posfile) #number of atoms, number of
#atom types, mass of each type, and positions vector [:,(ID, TYPE, X, Y, Z)]
masses = np.array([28.0855, 28.0855])
del posfile
####
### FIND NEAREST NEIGHBOR LIST FOR BASIS ATOMS ###
nl, dl, nn = ty.findNN(pos)
####
### READ IN FORCE CONSTANT FROM LAMMPS ###