numFft = tTotal / tFft # Number of FFT Blocks numTstep = tFft / wStep # Number of FFT Time Steps ## Freqency Specifications (used for plotting) freqStep = 2 * np.pi / (tFft * dt) # Frequency Step freqMax = 2 * np.pi / (wStep * dt * 2) # Maximum Frequency numFreq = tFft / (wStep * 2) # Number of Frequencies omega = np.zeros( (numFreq) ) omega = np.arange(numFreq) * (freqMax / numFreq) ## Create lammps position file ## mylamp = lt.Lammps(inPosName) myBox = lt.Block([ljLat, ljLat, ljLat], latType, dim, atom_mass = [ljMass]) mylamp.buildLammps([myBox]) latPos = lt.buildNumpy([myBox]) ## Lattice properties numAtomsUC = myBox.numAtomsUcell() numUcell = myBox.numUcell() numAtoms = myBox.numAtoms() Lx = myBox.Lx() Ly = myBox.Ly() Lz = myBox.Lz() numModes = 3 * numAtomsUC ## Create kpoints kpt = lt.kpt(dim, conv=True) kptIndex = np.zeros( (kpt[:,0].size) ) kptIndex = range(kpt[:,0].size)
## ## This is the most basic case possible. ## ##
# First, create a lammps object that represents one file.
mylamp = lt.Lammps('test_1.txt')
# mylamp = lt.lammps('filenamehere')
# Next, create your lattice *NB: atom_mass, must be defined for lammps files.
mylat = lt.Block([1.5632, 1.5632, 1.5632], 'fcc', [4, 4, 4], atom_mass = [1])
# mylat = lt.block([lattice vector x, lat vec y, lat vec z], 'lattice type', [units in x, units in y, units in z], atom_mass = [atom mass here])
# Finally, build your lammps file using the block you just created.
mylamp.buildLammps([mylat])
## ## And you're done!!!
## ## We can also return the positions as a numpy array
npy_lattice = lt.buildNumpy([mylat])
print npy_lattice
## ## "blocks" are very modular, they can be called multiple times ## ##
## ## This creates the same lattice above but from two "blocks". ## ##
mylamp = lt.Lammps('test_2.txt')
# Notice this block is half the size in the z-direction
mylat = lt.Block([1.5632, 1.5632, 1.5632], 'fcc', [4, 4, 2], atom_mass = [1])
# Now pass the block twice to create two identical halves.
# The lattice will be concatenated in the z-direction automatically
# creating an identical lattice to the one above.
mylamp.buildLammps([mylat, mylat])
## ## End
## ## This is the most basic case possible. ## ##
# First, create a lammps object that represents one file.
mylamp = lt.Lammps('test_1.txt')
# mylamp = lt.lammps('filenamehere')
# Next, create your lattice *NB: atom_mass, must be defined for lammps files.
mylat = lt.Block([1.5632, 1.5632, 1.5632], 'fcc', [4, 4, 4], atom_mass=[1])
# mylat = lt.block([lattice vector x, lat vec y, lat vec z], 'lattice type', [units in x, units in y, units in z], atom_mass = [atom mass here])
# Finally, build your lammps file using the block you just created.
mylamp.buildLammps([mylat])
## ## And you're done!!!
## ## We can also return the positions as a numpy array
npy_lattice = lt.buildNumpy([mylat])
print npy_lattice
## ## "blocks" are very modular, they can be called multiple times ## ##
## ## This creates the same lattice above but from two "blocks". ## ##
mylamp = lt.Lammps('test_2.txt')
# Notice this block is half the size in the z-direction
mylat = lt.Block([1.5632, 1.5632, 1.5632], 'fcc', [4, 4, 2], atom_mass=[1])
# Now pass the block twice to create two identical halves.
# The lattice will be concatenated in the z-direction automatically
# creating an identical lattice to the one above.
mylamp.buildLammps([mylat, mylat])
## ## End
## ## We can also build an xyz file for visualization ## ##