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whitespace fixes

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This commit is contained in:
Axel Kohlmeyer
2021-04-20 14:52:42 -04:00
parent fec12020ac
commit a959d65560
1 changed files with 36 additions and 36 deletions
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72
src/QEQ/fix_qeq.cpp
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@ -120,7 +120,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) :
atom->add_callback(Atom::GROW); atom->add_callback(Atom::GROW);
for (int i = 0; i < atom->nmax; i++) for (int i = 0; i < atom->nmax; i++)
for (int j = 0; j < nprev; ++j ) for (int j = 0; j < nprev; ++j)
s_hist[i][j] = t_hist[i][j] = atom->q[i]; s_hist[i][j] = t_hist[i][j] = atom->q[i];
if (strcmp(arg[7],"coul/streitz") == 0) { if (strcmp(arg[7],"coul/streitz") == 0) {
@ -253,7 +253,7 @@ void FixQEq::allocate_matrix()
i = ilist[ii]; i = ilist[ii];
m += numneigh[i]; m += numneigh[i];
} }
m_cap = MAX( (int)(m * safezone), mincap * MIN_NBRS ); m_cap = MAX((int)(m * safezone), mincap * MIN_NBRS);
H.n = n_cap; H.n = n_cap;
H.m = m_cap; H.m = m_cap;
@ -267,10 +267,10 @@ void FixQEq::allocate_matrix()
void FixQEq::deallocate_matrix() void FixQEq::deallocate_matrix()
{ {
memory->destroy( H.firstnbr ); memory->destroy(H.firstnbr);
memory->destroy( H.numnbrs ); memory->destroy(H.numnbrs);
memory->destroy( H.jlist ); memory->destroy(H.jlist);
memory->destroy( H.val ); memory->destroy(H.val);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -365,7 +365,7 @@ void FixQEq::min_pre_force(int vflag)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int FixQEq::CG( double *b, double *x ) int FixQEq::CG(double *b, double *x)
{ {
int loop, i, ii, inum, *ilist; int loop, i, ii, inum, *ilist;
double tmp, alfa, beta, b_norm; double tmp, alfa, beta, b_norm;
@ -375,10 +375,10 @@ int FixQEq::CG( double *b, double *x )
ilist = list->ilist; ilist = list->ilist;
pack_flag = 1; pack_flag = 1;
sparse_matvec( &H, x, q ); sparse_matvec(&H, x, q);
comm->reverse_comm_fix( this ); comm->reverse_comm_fix(this);
vector_sum( r , 1., b, -1., q, inum ); vector_sum(r , 1., b, -1., q, inum);
for (ii = 0; ii < inum; ++ii) { for (ii = 0; ii < inum; ++ii) {
i = ilist[ii]; i = ilist[ii];
@ -387,19 +387,19 @@ int FixQEq::CG( double *b, double *x )
else d[i] = 0.0; else d[i] = 0.0;
} }
b_norm = parallel_norm( b, inum ); b_norm = parallel_norm(b, inum);
sig_new = parallel_dot( r, d, inum); sig_new = parallel_dot(r, d, inum);
for (loop = 1; loop < maxiter && sqrt(sig_new)/b_norm > tolerance; ++loop) { for (loop = 1; loop < maxiter && sqrt(sig_new)/b_norm > tolerance; ++loop) {
comm->forward_comm_fix(this); comm->forward_comm_fix(this);
sparse_matvec( &H, d, q ); sparse_matvec(&H, d, q);
comm->reverse_comm_fix(this); comm->reverse_comm_fix(this);
tmp = parallel_dot( d, q, inum); tmp = parallel_dot(d, q, inum);
alfa = sig_new / tmp; alfa = sig_new / tmp;
vector_add( x, alfa, d, inum ); vector_add(x, alfa, d, inum);
vector_add( r, -alfa, q, inum ); vector_add(r, -alfa, q, inum);
for (ii = 0; ii < inum; ++ii) { for (ii = 0; ii < inum; ++ii) {
i = ilist[ii]; i = ilist[ii];
@ -408,10 +408,10 @@ int FixQEq::CG( double *b, double *x )
} }
sig_old = sig_new; sig_old = sig_new;
sig_new = parallel_dot( r, p, inum); sig_new = parallel_dot(r, p, inum);
beta = sig_new / sig_old; beta = sig_new / sig_old;
vector_sum( d, 1., p, beta, d, inum ); vector_sum(d, 1., p, beta, d, inum);
} }
if ((comm->me == 0) && maxwarn && (loop >= maxiter)) if ((comm->me == 0) && maxwarn && (loop >= maxiter))
@ -425,7 +425,7 @@ int FixQEq::CG( double *b, double *x )
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b ) void FixQEq::sparse_matvec(sparse_matrix *A, double *x, double *b)
{ {
int i, j, itr_j; int i, j, itr_j;
@ -444,7 +444,7 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b )
for (i = 0; i < nlocal; ++i) { for (i = 0; i < nlocal; ++i) {
if (atom->mask[i] & groupbit) { if (atom->mask[i] & groupbit) {
for ( itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) { for (itr_j=A->firstnbr[i]; itr_j<A->firstnbr[i]+A->numnbrs[i]; itr_j++) {
j = A->jlist[itr_j]; j = A->jlist[itr_j];
b[i] += A->val[itr_j] * x[j]; b[i] += A->val[itr_j] * x[j];
b[j] += A->val[itr_j] * x[i]; b[j] += A->val[itr_j] * x[i];
@ -466,8 +466,8 @@ void FixQEq::calculate_Q()
inum = list->inum; inum = list->inum;
ilist = list->ilist; ilist = list->ilist;
s_sum = parallel_vector_acc( s, inum ); s_sum = parallel_vector_acc(s, inum);
t_sum = parallel_vector_acc( t, inum); t_sum = parallel_vector_acc(t, inum);
u = s_sum / t_sum; u = s_sum / t_sum;
for (ii = 0; ii < inum; ++ii) { for (ii = 0; ii < inum; ++ii) {
@ -485,7 +485,7 @@ void FixQEq::calculate_Q()
} }
pack_flag = 4; pack_flag = 4;
comm->forward_comm_fix( this ); //Dist_vector( atom->q ); comm->forward_comm_fix(this); //Dist_vector(atom->q);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -516,11 +516,11 @@ void FixQEq::unpack_forward_comm(int n, int first, double *buf)
if (pack_flag == 1) if (pack_flag == 1)
for (m = 0, i = first; m < n; m++, i++) d[i] = buf[m]; for (m = 0, i = first; m < n; m++, i++) d[i] = buf[m];
else if ( pack_flag == 2) else if (pack_flag == 2)
for (m = 0, i = first; m < n; m++, i++) s[i] = buf[m]; for (m = 0, i = first; m < n; m++, i++) s[i] = buf[m];
else if ( pack_flag == 3) else if (pack_flag == 3)
for (m = 0, i = first; m < n; m++, i++) t[i] = buf[m]; for (m = 0, i = first; m < n; m++, i++) t[i] = buf[m];
else if ( pack_flag == 4) else if (pack_flag == 4)
for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m]; for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
} }
@ -605,7 +605,7 @@ int FixQEq::unpack_exchange(int n, double *buf)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
double FixQEq::parallel_norm( double *v, int n ) double FixQEq::parallel_norm(double *v, int n)
{ {
int i; int i;
double my_sum, norm_sqr; double my_sum, norm_sqr;
@ -623,14 +623,14 @@ double FixQEq::parallel_norm( double *v, int n )
my_sum += v[i]*v[i]; my_sum += v[i]*v[i];
} }
MPI_Allreduce( &my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world ); MPI_Allreduce(&my_sum, &norm_sqr, 1, MPI_DOUBLE, MPI_SUM, world);
return sqrt( norm_sqr ); return sqrt(norm_sqr);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
double FixQEq::parallel_dot( double *v1, double *v2, int n) double FixQEq::parallel_dot(double *v1, double *v2, int n)
{ {
int i; int i;
double my_dot, res; double my_dot, res;
@ -648,14 +648,14 @@ double FixQEq::parallel_dot( double *v1, double *v2, int n)
my_dot += v1[i] * v2[i]; my_dot += v1[i] * v2[i];
} }
MPI_Allreduce( &my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world ); MPI_Allreduce(&my_dot, &res, 1, MPI_DOUBLE, MPI_SUM, world);
return res; return res;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
double FixQEq::parallel_vector_acc( double *v, int n ) double FixQEq::parallel_vector_acc(double *v, int n)
{ {
int i; int i;
double my_acc, res; double my_acc, res;
@ -673,15 +673,15 @@ double FixQEq::parallel_vector_acc( double *v, int n )
my_acc += v[i]; my_acc += v[i];
} }
MPI_Allreduce( &my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world ); MPI_Allreduce(&my_acc, &res, 1, MPI_DOUBLE, MPI_SUM, world);
return res; return res;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void FixQEq::vector_sum( double* dest, double c, double* v, void FixQEq::vector_sum(double* dest, double c, double* v,
double d, double* y, int k ) double d, double* y, int k)
{ {
int kk; int kk;
int *ilist; int *ilist;
@ -697,7 +697,7 @@ void FixQEq::vector_sum( double* dest, double c, double* v,
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void FixQEq::vector_add( double* dest, double c, double* v, int k ) void FixQEq::vector_add(double* dest, double c, double* v, int k)
{ {
int kk; int kk;
int *ilist; int *ilist;