pyvibdmc.simulation_utilities.initial_conditioner.harmonic_analysis

Classes

HarmonicAnalysis

Module Contents

class pyvibdmc.simulation_utilities.initial_conditioner.harmonic_analysis.HarmonicAnalysis(eq_geom, atoms, potential, masses=None, dx=0.001, points_diag=5, points_off_diag=3, dipole=None)[source]

eq_geom

atoms

potential

masses = None

dx = 0.001

points_diag = 5

points_off_diag = 3

num_elems

dipole = None

generate_hessian()[source]

dipole_derivs()[source]

diagonalize(hessian)[source]

run()[source]