Update dynamical matrix examples
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@ -9,8 +9,8 @@ import numpy as np
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""" LAMMPS VARIABLES """
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# data files
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infile = "silicon_input_file.lmp"
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ff_file = "ff-silicon.lmp"
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infile = "../Silicon/silicon_input_file.lmp"
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ff_file = "../Silicon/ff-silicon.lmp"
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# full output useful for testing
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lmp = lammps()
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@ -38,5 +38,5 @@ dynmat = dynmat.reshape((dynlen, dynlen))
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eigvals, eigvecs = np.linalg.eig(dynmat)
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# frequencies in THz
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omegas = np.sqrt(np.abs(eigvals))
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omegas = np.sqrt(np.abs(eigvals))/2/np.pi
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print(omegas)
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