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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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src/USER-MISC/compute_gyration_shape.cpp
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@ -21,6 +21,7 @@
#include <cstring>
#include "error.h"
#include "math_extra.h"
#include "math_eigen.h"
#include "math_special.h"
#include "modify.h"
#include "update.h"
@ -95,7 +96,7 @@ void ComputeGyrationShape::compute_vector()
ione[1][2] = ione[2][1] = gyration_tensor[4];
ione[0][2] = ione[2][0] = gyration_tensor[5];
int ierror = MathExtra::jacobi(ione,evalues,evectors);
int ierror = MathEigen::jacobi3(ione,evalues,evectors);
if (ierror) error->all(FLERR, "Insufficient Jacobi rotations "
"for gyration/shape");