simplify phonon code some more (5fcbfa82) · Commits · 郑智淋 / lammps

src/USER-PHONON/fix_phonon.cpp

+10 −10

Original line number	Diff line number	Diff line
		@@ -734,7 +734,7 @@ 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,"############################################################\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);
		@@ -742,7 +742,7 @@ void FixPhonon::postprocess( )
		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,"############################################################\n");
		fprintf(flog,"# qx\t qy \t qz \t\t Phi(q)\n");

		EnforceASR();