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Restoring qeq files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12749 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
stamoor 2014-11-19 22:43:21 +00:00
parent 72a1dc1552
commit f51b6d103b
2 changed files with 5 additions and 5 deletions
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9
src/QEQ/fix_qeq.cpp
View File

@ -262,12 +262,16 @@ void FixQEq::reallocate_matrix()
void FixQEq::init_list(int id, NeighList *ptr)
{
list = ptr;
if (force->kspace) force->kspace->qsum_update_flag = 1;
}
/* ---------------------------------------------------------------------- */
void FixQEq::setup_pre_force(int vflag)
{
if (force->newton_pair == 0)
error->all(FLERR,"QEQ with 'newton pair off' not supported");
neighbor->build_one(list);
deallocate_storage();
@ -404,11 +408,9 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b )
{
int i, j, itr_j;
int nn, NN;
int *ilist;
nn = atom->nlocal;
NN = atom->nlocal + atom->nghost;
ilist = list->ilist;
for( i = 0; i < nn; ++i ) {
if (atom->mask[i] & groupbit)
@ -691,12 +693,11 @@ void FixQEq::vector_add( double* dest, double c, double* v, int k )
}
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void FixQEq::read_file(char *file)
{
int i,itype,ntypes;
int itype,ntypes;
int params_per_line = 6;
char **words = new char*[params_per_line+1];

1
src/QEQ/fix_qeq_point.cpp
View File

@ -68,7 +68,6 @@ void FixQEqPoint::init()
void FixQEqPoint::pre_force(int vflag)
{
if (update->ntimestep % nevery) return;
n = atom->nlocal;