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use fmtlib for formatted output

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This commit is contained in:
Axel Kohlmeyer
2022-02-05 17:01:47 -05:00
parent 8209ae9513
commit 2548c49876
2 changed files with 19 additions and 31 deletions
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9
src/PHONON/dynamical_matrix.cpp
View File

@ -282,10 +282,11 @@ void DynamicalMatrix::calculateMatrix()
dynmat_clear(dynmat);
if (me == 0 && screen) {
fprintf(screen,"Calculating Dynamical Matrix ...\n");
fprintf(screen," Total # of atoms = " BIGINT_FORMAT "\n", natoms);
fprintf(screen," Atoms in group = " BIGINT_FORMAT "\n", gcount);
fprintf(screen," Total dynamical matrix elements = " BIGINT_FORMAT "\n", (dynlen*dynlen) );
fputs("Calculating Dynamical Matrix ...\n", screen);
fmt::print(screen," Total # of atoms = {}\n"
" Atoms in group = {}\n"
" Total dynamical matrix elements = {}\n",
natoms, gcount, dynlen*dynlen);
}
// emit dynlen rows of dimalpha*dynlen*dimbeta elements

41
src/PHONON/third_order.cpp
View File

@ -301,11 +301,11 @@ void ThirdOrder::calculateMatrix()
getNeighbortags();
if (comm->me == 0 && screen) {
fprintf(screen, "Calculating Third Order ...\n");
fprintf(screen, " Total # of atoms = " BIGINT_FORMAT "\n", natoms);
fprintf(screen, " Atoms in group = " BIGINT_FORMAT "\n", gcount);
fprintf(screen, " Total third order elements = "
BIGINT_FORMAT "\n", (dynlen * dynlen * dynlen));
fputs("Calculating Third Order ...\n", screen);
fmt::print(screen," Total # of atoms = {}\n"
" Atoms in group = {}\n"
" Total third order elements = {}\n",
natoms, gcount, dynlen*dynlen*dynlen);
}
update->nsteps = 0;
@ -437,31 +437,19 @@ void ThirdOrder::writeMatrix(double *dynmat, bigint i, int a, bigint j, int b)
clearerr(fp);
if (folded){
for (int k = 0; k < atom->natoms; k++){
norm = square(dynmat[k*3])+
square(dynmat[k*3+1])+
square(dynmat[k*3+2]);
norm = square(dynmat[k*3])+square(dynmat[k*3+1])+square(dynmat[k*3+2]);
if (norm > 1.0e-16)
fprintf(fp,
BIGINT_FORMAT " %d " BIGINT_FORMAT " %d " BIGINT_FORMAT
" %7.8f %7.8f %7.8f\n",
i+1, a + 1, j+1, b + 1, k+1,
dynmat[k*3] * conversion,
dynmat[k*3+1] * conversion,
dynmat[k*3+2] * conversion);
fmt::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
i+1, a+1, j+1, b+1, k+1, dynmat[k*3] * conversion,
dynmat[k*3+1] * conversion, dynmat[k*3+2] * conversion);
}
} else {
for (int k = 0; k < gcount; k++){
norm = square(dynmat[k*3])+
square(dynmat[k*3+1])+
square(dynmat[k*3+2]);
norm = square(dynmat[k*3])+square(dynmat[k*3+1])+square(dynmat[k*3+2]);
if (norm > 1.0e-16)
fprintf(fp,
BIGINT_FORMAT " %d " BIGINT_FORMAT " %d " BIGINT_FORMAT
" %7.8f %7.8f %7.8f\n",
i+1, a + 1, j+1, b + 1, groupmap[k]+1,
dynmat[k*3] * conversion,
dynmat[k*3+1] * conversion,
dynmat[k*3+2] * conversion);
fmt::print(fp, "{} {} {} {} {} {:17.8f} {:17.8f} {:17.8f}\n",
i+1, a+1, j+1, b+1, groupmap[k]+1, dynmat[k*3] * conversion,
dynmat[k*3+1] * conversion, dynmat[k*3+2] * conversion);
}
}
} else if (binaryflag && fp) {
@ -673,8 +661,7 @@ void ThirdOrder::create_groupmap()
}
//combine subgroup maps into total temporary groupmap
MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,
temp_groupmap,recv,displs,MPI_LMP_BIGINT,world);
MPI_Allgatherv(sub_groupmap,gid,MPI_LMP_BIGINT,temp_groupmap,recv,displs,MPI_LMP_BIGINT,world);
std::sort(temp_groupmap,temp_groupmap+gcount);
//populate member groupmap based on temp groupmap