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simplify phonon code some more 

(cherry picked from commit 1c54dc77ea)
This commit is contained in:
Axel Kohlmeyer 2016-09-01 06:46:18 -04:00
parent c437195928
commit 5fcbfa8248
1 changed files with 10 additions and 10 deletions
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20
src/USER-PHONON/fix_phonon.cpp
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@ -734,16 +734,16 @@ void FixPhonon::postprocess( )
fclose(fp_bin);
// write log file, here however, it is the dynamical matrix that is written
for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
fprintf(flog, "# Current time step : " BIGINT_FORMAT "\n", update->ntimestep);
fprintf(flog, "# Total number of measurements : %d\n", neval);
fprintf(flog, "# Average temperature of the measurement : %lg\n", TempAve);
fprintf(flog, "# Boltzmann constant under current units : %lg\n", boltz);
fprintf(flog, "# basis vector A1 = [%lg %lg %lg]\n", basevec[0], basevec[1], basevec[2]);
fprintf(flog, "# basis vector A2 = [%lg %lg %lg]\n", basevec[3], basevec[4], basevec[5]);
fprintf(flog, "# basis vector A3 = [%lg %lg %lg]\n", basevec[6], basevec[7], basevec[8]);
for (int i = 0; i < 60; ++i) fprintf(flog,"#"); fprintf(flog,"\n");
fprintf(flog, "# qx\t qy \t qz \t\t Phi(q)\n");
fprintf(flog,"############################################################\n");
fprintf(flog,"# Current time step : " BIGINT_FORMAT "\n", update->ntimestep);
fprintf(flog,"# Total number of measurements : %d\n", neval);
fprintf(flog,"# Average temperature of the measurement : %lg\n", TempAve);
fprintf(flog,"# Boltzmann constant under current units : %lg\n", boltz);
fprintf(flog,"# basis vector A1 = [%lg %lg %lg]\n", basevec[0], basevec[1], basevec[2]);
fprintf(flog,"# basis vector A2 = [%lg %lg %lg]\n", basevec[3], basevec[4], basevec[5]);
fprintf(flog,"# basis vector A3 = [%lg %lg %lg]\n", basevec[6], basevec[7], basevec[8]);
fprintf(flog,"############################################################\n");
fprintf(flog,"# qx\t qy \t qz \t\t Phi(q)\n");
EnforceASR();