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Pushed alpha step code blocks in to function 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3082 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-08-18 16:58:50 +00:00
parent abc264d968
commit 10b4f9ec24
2 changed files with 45 additions and 94 deletions
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137
src/min_linesearch.cpp
View File

@ -248,26 +248,8 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha,
// backtrack with alpha until energy decrease is sufficient
while (1) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
if (nextra_global) modify->min_step(alpha,hextra);
for (i = 0; i < n3; i++) x[i] += alpha*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
}
ecurrent = energy_force(1);
nfunc++;
alpha_step(ecurrent, alpha, nfunc, 1);
// if energy change is better than ideal, exit with success
@ -283,17 +265,7 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha,
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
ecurrent = energy_force(0);
nfunc++;
alpha_step(ecurrent, 0.0, nfunc, 0);
return ZEROALPHA;
}
}
@ -398,26 +370,8 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
alphaprev = 0.0;
while (1) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
if (nextra_global) modify->min_step(alpha,hextra);
for (i = 0; i < n3; i++) x[i] += alpha*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
}
ecurrent = energy_force(1);
nfunc++;
alpha_step(ecurrent, alpha, nfunc, 1);
// compute new fh, alpha, delfh
@ -455,17 +409,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
// if fh or delfh is epsilon, reset to starting point, exit with error
if (fabs(fh) < EPS_QUAD || fabs(delfh) < EPS_QUAD) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
ecurrent = energy_force(0);
nfunc++;
alpha_step(ecurrent, 0.0, nfunc, 0);
return ZEROQUAD;
}
@ -477,27 +421,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
if (relerr <= QUADRATIC_TOL && alpha0 > 0.0) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
if (nextra_global) modify->min_step(alpha0,hextra);
for (i = 0; i < n3; i++) x[i] += alpha0*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha0*hatom[i];
}
ecurrent = energy_force(1);
nfunc++;
alpha_step(ecurrent, alpha0, nfunc, 1);
return 0;
}
@ -521,18 +445,43 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
ecurrent = energy_force(0);
nfunc++;
alpha_step(ecurrent, 0.0, nfunc, 0);
return ZEROALPHA;
}
}
}
void MinLineSearch::alpha_step(double& ecurrent, double alpha,
int &nfunc, int resetflag)
{
int i,n,m;
double *xatom,*x0atom,*hatom;
// First reset to starting point
if (nextra_global) modify->min_step(0.0,hextra);
for (i = 0; i < n3; i++) x[i] = x0[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
x0atom = x0extra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] = x0atom[i];
}
// If requested, step forward along line
if (alpha > 0.0) {
if (nextra_global) modify->min_step(alpha,hextra);
for (i = 0; i < n3; i++) x[i] += alpha*h[i];
if (nextra_atom)
for (m = 0; m < nextra_atom; m++) {
xatom = xextra_atom[m];
hatom = hextra_atom[m];
n = extra_nlen[m];
for (i = 0; i < n; i++) xatom[i] += alpha*hatom[i];
}
}
// Compute energy
ecurrent = energy_force(resetflag);
nfunc++;
}

2
src/min_linesearch.h
View File

@ -46,6 +46,8 @@ class MinLineSearch : public Min {
FnPtr linemin;
int linemin_backtrack(double, double &, int &);
int linemin_quadratic(double, double &, int &);
void alpha_step(double &, double, int &, int);
};
}