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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-11-24 16:01:06 +00:00
parent 19e8e1f319
commit 0558f0c7f0
2 changed files with 10 additions and 3 deletions
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8
src/min_cg.cpp
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@ -279,7 +279,9 @@ int MinCG::iterate(int n)
int i,fail,ntimestep; int i,fail,ntimestep;
double beta,gg,dot[2],dotall[2]; double beta,gg,dot[2],dotall[2];
double *x = NULL;
double *f = NULL; double *f = NULL;
if (ndof) f = atom->f[0]; if (ndof) f = atom->f[0];
for (i = 0; i < ndof; i++) h[i] = g[i] = f[i]; for (i = 0; i < ndof; i++) h[i] = g[i] = f[i];
@ -296,7 +298,8 @@ int MinCG::iterate(int n)
// line minimization along direction h from current atom->x // line minimization along direction h from current atom->x
eprevious = ecurrent; eprevious = ecurrent;
fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval); if (ndof) x = atom->x[0];
fail = (this->*linemin)(ndof,x,h,ecurrent,dmax,alpha_final,neval);
if (fail) return FAIL; if (fail) return FAIL;
// function evaluation criterion // function evaluation criterion
@ -435,7 +438,8 @@ void MinCG::eng_force(int *pndof, double **px, double **ph, double *peng)
// return updated ptrs to caller since atoms may have migrated // return updated ptrs to caller since atoms may have migrated
*pndof = ndof; *pndof = ndof;
*px = atom->x[0]; if (ndof) *px = atom->x[0];
else *px = NULL;
*ph = h; *ph = h;
*peng = ecurrent; *peng = ecurrent;
} }

5
src/min_sd.cpp
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@ -38,7 +38,9 @@ int MinSD::iterate(int n)
int i,fail,ntimestep; int i,fail,ntimestep;
double dot,dotall; double dot,dotall;
double *x = NULL;
double *f = NULL; double *f = NULL;
if (ndof) f = atom->f[0]; if (ndof) f = atom->f[0];
for (i = 0; i < ndof; i++) h[i] = f[i]; for (i = 0; i < ndof; i++) h[i] = f[i];
@ -51,7 +53,8 @@ int MinSD::iterate(int n)
// line minimization along direction h from current atom->x // line minimization along direction h from current atom->x
eprevious = ecurrent; eprevious = ecurrent;
fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval); if (ndof) x = atom->x[0];
fail = (this->*linemin)(ndof,x,h,ecurrent,dmax,alpha_final,neval);
if (fail) return FAIL; if (fail) return FAIL;
// function evaluation criterion // function evaluation criterion