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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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16
src/min_cg.cpp
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@ -56,7 +56,7 @@ int MinCG::iterate(int niter_max)
// initialize working vectors
for (i = 0; i < n3; i++) h[i] = g[i] = f[i];
for (i = 0; i < nvec; i++) h[i] = g[i] = fvec[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
fatom = fextra_atom[m];
@ -94,9 +94,9 @@ int MinCG::iterate(int niter_max)
// force tolerance criterion
dot[0] = dot[1] = 0.0;
for (i = 0; i < n3; i++) {
dot[0] += f[i]*f[i];
dot[1] += f[i]*g[i];
for (i = 0; i < nvec; i++) {
dot[0] += fvec[i]*fvec[i];
dot[1] += fvec[i]*g[i];
}
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
@ -126,8 +126,8 @@ int MinCG::iterate(int niter_max)
if ((niter+1) % nlimit == 0) beta = 0.0;
gg = dotall[0];
for (i = 0; i < n3; i++) {
g[i] = f[i];
for (i = 0; i < nvec; i++) {
g[i] = fvec[i];
h[i] = g[i] + beta*h[i];
}
if (nextra_atom)
@ -150,7 +150,7 @@ int MinCG::iterate(int niter_max)
// reinitialize CG if new search direction h is not downhill
dot[0] = 0.0;
for (i = 0; i < n3; i++) dot[0] += g[i]*h[i];
for (i = 0; i < nvec; i++) dot[0] += g[i]*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
gatom = gextra_atom[m];
@ -164,7 +164,7 @@ int MinCG::iterate(int niter_max)
dotall[0] += gextra[i]*hextra[i];
if (dotall[0] <= 0.0) {
for (i = 0; i < n3; i++) h[i] = g[i];
for (i = 0; i < nvec; i++) h[i] = g[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
gatom = gextra_atom[m];