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This commit is contained in:
Axel Kohlmeyer
2022-12-01 23:03:30 -05:00
parent b9a70c3998
commit 7063574d61
1 changed files with 19 additions and 19 deletions
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38
src/ML-POD/fitpod_command.cpp
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@ -1247,7 +1247,7 @@ void FitPOD::least_squares_fit(datastruct data)
if (comm->me == 0) {
// symmetrize A
for (int i = 0; i<nd; i++)
for (int j = i; j<nd; j++) {
double a1 = desc.A[i + nd*j];
@ -1255,20 +1255,20 @@ void FitPOD::least_squares_fit(datastruct data)
desc.A[i + nd*j] = 0.5*(a1+a2);
desc.A[j + nd*i] = 0.5*(a1+a2);
}
// scale A and b
double maxb = 0.0;
for (int i = 0; i<nd; i++)
maxb = (maxb > fabs(desc.b[i])) ? maxb : fabs(desc.b[i]);
maxb = 1.0/maxb;
for (int i = 0; i<nd; i++)
maxb = (maxb > fabs(desc.b[i])) ? maxb : fabs(desc.b[i]);
maxb = 1.0/maxb;
for (int i = 0; i<nd; i++)
desc.b[i] = desc.b[i]*maxb;
for (int i = 0; i<nd*nd; i++)
for (int i = 0; i<nd*nd; i++)
desc.A[i] = desc.A[i]*maxb;
for (int i = 0; i<nd; i++) {
desc.c[i] = desc.b[i];
desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + SMALL);
@ -1276,13 +1276,13 @@ void FitPOD::least_squares_fit(datastruct data)
}
// solving the linear system A * c = b
int nrhs=1, info;
char chu = 'U';
DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info);
// compute the inverse of A
// int lwork = 10*nd;
// int info;
// int *ipiv;
@ -1293,14 +1293,14 @@ void FitPOD::least_squares_fit(datastruct data)
// DGETRI(&nd, desc.A, &nd, ipiv, work, &lwork, &info);
// memory->destroy(ipiv);
// memory->destroy(work);
// compute c = inverse(A) * b
// for (int i = 0; i<nd; i++) {
// desc.c[i] = 0.0;
// for (int j = 0; j<nd; j++)
// for (int j = 0; j<nd; j++)
// desc.c[i] += desc.A[i + nd*j]*desc.b[j];
// }
// }
}
MPI_Bcast(desc.c, nd, MPI_DOUBLE, 0, world);
@ -1311,13 +1311,13 @@ void FitPOD::least_squares_fit(datastruct data)
std::string filename = podptr->pod.filenametag + "_coefficients" + ".pod";
FILE *fp = fopen(filename.c_str(), "w");
//int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp);
//int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp);
std::string prec = "{:<10." + podptr->pod.precision + "f}\n";
fmt::print(fp, "POD_coefficients: {}\n", nd);
for (int count = 0; count < nd; count++) {
fmt::print(fp, prec.c_str(), desc.c[count]);
}
}
fclose(fp);
utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n");
}