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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4188 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-05-21 20:05:47 +00:00
parent 278d6cb95c
commit 7a5cf1480a
7 changed files with 94 additions and 94 deletions
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src/min_sd.cpp
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@ -45,7 +45,7 @@ int MinSD::iterate(int niter_max)
// initialize working vectors
for (i = 0; i < n3; i++) h[i] = f[i];
for (i = 0; i < nvec; i++) h[i] = fvec[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
@ -85,7 +85,7 @@ int MinSD::iterate(int niter_max)
// set new search direction h to f = -Grad(x)
for (i = 0; i < n3; i++) h[i] = f[i];
for (i = 0; i < nvec; i++) h[i] = fvec[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];