def get_correlation_spectra_serial(vq, trajectory, parameters):
test_frequency_range = np.array(parameters.frequency_range)
correlation_vector = np.zeros((len(test_frequency_range),vq.shape[1]),dtype=float)
progress_bar(0)
for i in range (vq.shape[1]):
for k, frequency in enumerate(test_frequency_range):
angular_frequency = frequency * 2 * np.pi # Frequency(THz) -> angular frequency (rad/ps)
correlation_vector[k,i] = correlation.correlation2(angular_frequency,
vq[:, i],
trajectory.get_time_step_average(),
step=parameters.correlation_function_step,
integration_method=parameters.integration_method)
progress_bar(float(i+1)/vq.shape[1])
return correlation_vector
def correlation_worker(n_pos, test_frequencies_range, vq, trajectory,correlation_function_step):
# print('starting:',n_pos,'Time step:',trajectory.get_time_step_average(),'Frame skip:',correlation_function_step)
correlation_range = []
for k, frequency in enumerate(test_frequencies_range):
angular_frequency = frequency * 2 * np.pi # Frequency(THz) -> angular frequency (rad/ps)
# integration_method: 0 Trapezoid method (slow) 1 Rectangle method (fast)
#correlation_range.append(correlation.correlation(angular_frequency,vq,trajectory.get_time(),step=correlation_function_step,integration_method=1))
correlation_range.append(correlation.correlation2(angular_frequency,
vq,
trajectory.get_time_step_average(),
step=correlation_function_step,
integration_method=1))
# print('finishing',n_pos)
return {n_pos:correlation_range}
