compute_properties

libra_py.workflows.nbra.compute_properties.compute_properties_onekpt(params, es_curr, es_next, curr_index)

This fucntions computes the properties needed to construct the vibrionic Hamiltonian, and then computes it. param[in] params A dictionary containing important simulation parameters param[in] es_curr A dictionary containing the data for the g-vectors and pw coefficients

for the current timestep

param[in] es_next A dictionary containing the data for the g-vectors and pw coefficients

for the next timestep

param[in] curr_index This is index represents the current time step

Returns: The vibrionic Hamiltonian in Ha = a.u. of energy