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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/compute_omega_chunk.cpp
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@ -20,6 +20,7 @@
#include "compute_chunk_atom.h"
#include "domain.h"
#include "math_extra.h"
#include "math_eigen.h"
#include "memory.h"
#include "error.h"
@ -250,10 +251,10 @@ void ComputeOmegaChunk::compute_array()
// handle each (nearly) singular I matrix
// due to 2-atom chunk or linear molecule
// use jacobi() and angmom_to_omega() to calculate valid omega
// use jacobi3() and angmom_to_omega() to calculate valid omega
} else {
int ierror = MathExtra::jacobi(ione,idiag,evectors);
int ierror = MathEigen::jacobi3(ione,idiag,evectors);
if (ierror) error->all(FLERR,
"Insufficient Jacobi rotations for omega/chunk");