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Add self-describing header to compute_shc output (shc.out) #1581

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Add self-describing header to compute_shc output (shc.out) #1581

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19 changes: 19 additions & 0 deletions src/measure/shc.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -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);
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