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updated all code in LAMMPS to use the open-source "math_eigen.h" instead of "math_extra.h". Code in "lib" now uses its own abbreviated local version of the "math_eigen.h" file (which is named "jacobi_pd.h"), since it is not clear how code from "lib/" can access the code in "src/"

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This commit is contained in:
Andrew Jewett
2020-09-05 01:39:27 -07:00
parent 7f6fc8a003
commit 57f82abae3
20 changed files with 1299 additions and 768 deletions
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5
src/group.cpp
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@ -30,6 +30,7 @@
#include "variable.h"
#include "dump.h"
#include "math_extra.h"
#include "math_eigen.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
@ -1729,11 +1730,11 @@ void Group::omega(double *angmom, double inertia[3][3], double *w)
// handle (nearly) singular I matrix
// typically due to 2-atom group or linear molecule
// use jacobi() and angmom_to_omega() to calculate valid omega
// use jacobi3() and angmom_to_omega() to calculate valid omega
// less exact answer than matrix inversion, due to iterative Jacobi method
} else {
int ierror = MathExtra::jacobi(inertia,idiag,evectors);
int ierror = MathEigen::jacobi3(inertia, idiag, evectors);
if (ierror) error->all(FLERR,
"Insufficient Jacobi rotations for group::omega");