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Added EMACH to quadratic linesearch criteria

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5884 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2011-03-30 20:48:30 +00:00
parent ad85b3b561
commit 5839e3ce06
1 changed files with 6 additions and 6 deletions
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12
src/min_linesearch.cpp
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@ -39,13 +39,13 @@ using namespace LAMMPS_NS;
// ALPHA_REDUCE = reduction ratio, should be in range [0.5,1)
// BACKTRACK_SLOPE, should be in range (0,0.5]
// QUADRATIC_TOL = tolerance on alpha0, should be in range [0.1,1)
// IDEAL_TOL = ideal energy tolerance for backtracking
// EMACH = machine accuracy limit of energy changes (1.0e-8)
// EPS_QUAD = tolerance for quadratic projection
#define ALPHA_MAX 1.0
#define ALPHA_REDUCE 0.5
#define BACKTRACK_SLOPE 0.4
#define IDEAL_TOL 1.0e-8
#define EMACH 1.0e-8
#define QUADRATIC_TOL 0.1
#define EPS_QUAD 1.0e-28
@ -278,7 +278,7 @@ int MinLineSearch::linemin_backtrack(double eoriginal, double &alpha)
// backtracked all the way to 0.0
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (alpha <= 0.0 || de_ideal >= -EMACH) {
ecurrent = alpha_step(0.0,0);
return ZEROALPHA;
}
@ -461,9 +461,9 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha)
relerr = fabs(1.0-(0.5*(alpha-alphaprev)*(fh+fhprev)+ecurrent)/engprev);
alpha0 = alpha - (alpha-alphaprev)*fh/delfh;
if (relerr <= QUADRATIC_TOL && alpha0 > 0.0 && alpha0 < alphamax) {
if (relerr <= QUADRATIC_TOL && alpha0 > 0.0 && alpha0 < alphamax) {
ecurrent = alpha_step(alpha0,1);
if (ecurrent < eoriginal) {
if (ecurrent - eoriginal < EMACH) {
if (nextra_global) {
int itmp = modify->min_reset_ref();
if (itmp) ecurrent = energy_force(1);
@ -498,7 +498,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha)
// backtracked all the way to 0.0
// reset to starting point, exit with error
if (alpha <= 0.0 || de_ideal >= -IDEAL_TOL) {
if (alpha <= 0.0 || de_ideal >= -EMACH) {
ecurrent = alpha_step(0.0,0);
return ZEROALPHA;
}