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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11912 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-05-06 15:13:52 +00:00
parent 3a046a66ad
commit d353f8b729
19 changed files with 51 additions and 706 deletions
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7
src/USER-REAXC/fix_qeq_reax.cpp
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@ -553,7 +553,7 @@ void FixQEqReax::init_matvec()
void FixQEqReax::compute_H()
{
int inum, jnum, *ilist, *jlist, *numneigh, **firstneigh;
int i, j, ii, jj, temp, newnbr, flag;
int i, j, ii, jj, flag;
double **x, SMALL = 0.0001;
double dx, dy, dz, r_sqr;
@ -651,7 +651,7 @@ int FixQEqReax::CG( double *b, double *x )
{
int i, j, imax;
double tmp, alpha, beta, b_norm;
double sig_old, sig_new, sig0;
double sig_old, sig_new;
int nn, jj;
int *ilist;
@ -677,17 +677,14 @@ int FixQEqReax::CG( double *b, double *x )
d[j] = r[j] * Hdia_inv[j]; //pre-condition
}
int ttype = 1;
b_norm = parallel_norm( b, nn );
sig_new = parallel_dot( r, d, nn);
sig0 = sig_new;
for( i = 1; i < imax && sqrt(sig_new) / b_norm > tolerance; ++i ) {
comm->forward_comm_fix(this); //Dist_vector( d );
sparse_matvec( &H, d, q );
comm->reverse_comm_fix(this); //Coll_vector( q );
ttype = 2;
tmp = parallel_dot( d, q, nn);
alpha = sig_new / tmp;