diff --git a/src/measure/shc.cu b/src/measure/shc.cu index 40f7ec328..cde6928c2 100644 --- a/src/measure/shc.cu +++ b/src/measure/shc.cu @@ -411,6 +411,25 @@ void SHC::postprocess( const double d_omega = max_omega / num_omega; FILE* fid = my_fopen("shc.out", "a"); + fprintf(fid, "# compute_shc %d %d %d %d %g", sample_interval, Nc, direction, num_omega, max_omega); + if (group_method >= 0) + fprintf(fid, " group %d %d", group_method, group_id); + fprintf(fid, "\n"); + fprintf(fid, "# format_version 1\n"); + fprintf(fid, "# num_atoms %d\n", atom.number_of_atoms); + fprintf( + fid, + "# cell %.10e %.10e %.10e %.10e %.10e %.10e %.10e %.10e %.10e\n", + box.cpu_h[0], box.cpu_h[3], box.cpu_h[6], + box.cpu_h[1], box.cpu_h[4], box.cpu_h[7], + box.cpu_h[2], box.cpu_h[5], box.cpu_h[8]); + fprintf(fid, "# dt_output %.10e ps\n", dt_in_ps); + fprintf(fid, "# num_correlation_rows %d\n", Nc * 2 - 1); + fprintf(fid, "# num_frequency_rows %d\n", num_omega); + if (group_id == -1) + fprintf(fid, "# num_output_groups %d\n", group_num - 1); + fprintf(fid, "# columns_correlation time_ps ki ko\n"); + fprintf(fid, "# columns_shc omega_THz shc_i shc_o\n"); average_k(); find_shc(dt_in_ps, d_omega);