diff --git a/src/min_linesearch.cpp b/src/min_linesearch.cpp index cb0e57ffdc..17826867fb 100644 --- a/src/min_linesearch.cpp +++ b/src/min_linesearch.cpp @@ -498,37 +498,7 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha, ecurrent = energy_force(1); nfunc++; - // if backtracking energy change is better than ideal, exit with success - - de_ideal = -BACKTRACK_SLOPE*alpha0*fdothall; - de = ecurrent - eoriginal; - if (de <= de_ideal || de_ideal >= -IDEAL_TOL) { - alpha = alpha0; - return 0; - } - - // drop back from alpha0 to alpha - - 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++; + return 0; } // if backtracking energy change is better than ideal, exit with success