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remove unnecessary operations. calloc only if rho is positive

This commit is contained in:
alxvov 2019-10-03 22:14:15 +00:00
parent fc10817950
commit d117ed2b14
1 changed files with 8 additions and 16 deletions
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24
src/SPIN/min_spin_lbfgs.cpp
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@ -372,9 +372,6 @@ void MinSpinLBFGS::calc_search_direction()
factor = 1.0; factor = 1.0;
} }
q = (double *) calloc(3*nlocal, sizeof(double));
alpha = (double *) calloc(num_mem, sizeof(double));
if (local_iter == 0){ // steepest descent direction if (local_iter == 0){ // steepest descent direction
//if no line search then calculate maximum rotation //if no line search then calculate maximum rotation
@ -387,10 +384,12 @@ void MinSpinLBFGS::calc_search_direction()
for (int k = 0; k < num_mem; k++){ for (int k = 0; k < num_mem; k++){
ds[k][i] = 0.0; ds[k][i] = 0.0;
dy[k][i] = 0.0; dy[k][i] = 0.0;
rho[k] = 0.0;
} }
} }
} else { for (int k = 0; k < num_mem; k++)
rho[k] = 0.0;
} else {
dyds = 0.0; dyds = 0.0;
for (int i = 0; i < 3 * nlocal; i++) { for (int i = 0; i < 3 * nlocal; i++) {
ds[m_index][i] = p_s[i]; ds[m_index][i] = p_s[i];
@ -410,15 +409,10 @@ void MinSpinLBFGS::calc_search_direction()
if (rho[m_index] < 0.0){ if (rho[m_index] < 0.0){
local_iter = 0; local_iter = 0;
for (int k = 0; k < num_mem; k++){
for (int i = 0; i < nlocal; i ++){
ds[k][i] = 0.0;
dy[k][i] = 0.0;
}
}
return calc_search_direction(); return calc_search_direction();
} }
q = (double *) calloc(3*nlocal, sizeof(double));
alpha = (double *) calloc(num_mem, sizeof(double));
// set the q vector // set the q vector
for (int i = 0; i < 3 * nlocal; i++) { for (int i = 0; i < 3 * nlocal; i++) {
@ -511,12 +505,10 @@ void MinSpinLBFGS::calc_search_direction()
p_s[i] = - factor * p_s[i] * scaling; p_s[i] = - factor * p_s[i] * scaling;
g_old[i] = g_cur[i] * factor; g_old[i] = g_cur[i] * factor;
} }
free(q);
free(alpha);
} }
local_iter++; local_iter++;
free(q);
free(alpha);
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------