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Commit1 JT 070319

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- commit before pull
This commit is contained in:
julient31
2019-07-03 09:37:43 -06:00
parent 48cc0293ff
commit fb63c5a708
2 changed files with 6 additions and 4 deletions
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8
src/SPIN/min_spin_oso_cg.cpp
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@ -154,8 +154,6 @@ void MinSpinOSO_CG::reset_vectors()
minimization via damped spin dynamics
------------------------------------------------------------------------- */
// g_old g_cur p_s
int MinSpinOSO_CG::iterate(int maxiter)
{
int nlocal = atom->nlocal;
@ -163,6 +161,8 @@ int MinSpinOSO_CG::iterate(int maxiter)
double fmdotfm;
int flag, flagall;
// grow tables if nlocal increased
if (nlocal_max < nlocal) {
nlocal_max = nlocal;
memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
@ -354,8 +354,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
// MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
// }
if (fabs(g2_global) < 1.0e-40) beta = 0.0;
else beta = g2_global / g2old_global;
//if (fabs(g2_global) < 1.0e-40) beta = 0.0;
//else beta = g2_global / g2old_global;
// calculate conjugate direction
for (int i = 0; i < 3 * nlocal; i++) {

2
src/SPIN/neb_spin.cpp
View File

@ -252,6 +252,8 @@ void NEBSpin::run()
timer->init();
timer->barrier_start();
// if(ireplica != 0 && ireplica != nreplica -1)
while (update->minimize->niter < n1steps) {
update->minimize->run(nevery);
print_status();