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Commit JT 092319

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- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
This commit is contained in:
julient31
2019-09-23 11:12:31 -06:00
parent f1563ed988
commit 56e1a05287
13 changed files with 109 additions and 46 deletions
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6
src/min_sd.cpp
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@ -34,7 +34,7 @@ MinSD::MinSD(LAMMPS *lmp) : MinLineSearch(lmp) {}
int MinSD::iterate(int maxiter)
{
int i,m,n,fail,ntimestep;
double fdotf;
double fdotf,fdotfloc;
double *fatom,*hatom;
// initialize working vectors
@ -77,8 +77,8 @@ int MinSD::iterate(int maxiter)
// force tolerance criterion
if (normstyle == 1) fdotf = fnorm_inf(); // max force norm
else fdotf = fnorm_sqr(); // Euclidean force norm
if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
else fdotf = fnorm_sqr(); // Euclidean force 2-norm
if (fdotf < update->ftol*update->ftol) return FTOL;
// set new search direction h to f = -Grad(x)