diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 542670f1f3..d6fe12abf8 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -120,7 +120,7 @@ FixQEq::FixQEq(LAMMPS *lmp, int narg, char **arg) : atom->add_callback(Atom::GROW); 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]; if (strcmp(arg[7],"coul/streitz") == 0) { @@ -253,7 +253,7 @@ void FixQEq::allocate_matrix() i = ilist[ii]; 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.m = m_cap; @@ -267,10 +267,10 @@ void FixQEq::allocate_matrix() void FixQEq::deallocate_matrix() { - memory->destroy( H.firstnbr ); - memory->destroy( H.numnbrs ); - memory->destroy( H.jlist ); - memory->destroy( H.val ); + memory->destroy(H.firstnbr); + memory->destroy(H.numnbrs); + memory->destroy(H.jlist); + 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; double tmp, alfa, beta, b_norm; @@ -375,10 +375,10 @@ int FixQEq::CG( double *b, double *x ) ilist = list->ilist; pack_flag = 1; - sparse_matvec( &H, x, q ); - comm->reverse_comm_fix( this ); + sparse_matvec(&H, x, q); + 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) { i = ilist[ii]; @@ -387,19 +387,19 @@ int FixQEq::CG( double *b, double *x ) else d[i] = 0.0; } - b_norm = parallel_norm( b, inum ); - sig_new = parallel_dot( r, d, inum); + b_norm = parallel_norm(b, inum); + sig_new = parallel_dot(r, d, inum); for (loop = 1; loop < maxiter && sqrt(sig_new)/b_norm > tolerance; ++loop) { comm->forward_comm_fix(this); - sparse_matvec( &H, d, q ); + sparse_matvec(&H, d, q); comm->reverse_comm_fix(this); - tmp = parallel_dot( d, q, inum); + tmp = parallel_dot(d, q, inum); alfa = sig_new / tmp; - vector_add( x, alfa, d, inum ); - vector_add( r, -alfa, q, inum ); + vector_add(x, alfa, d, inum); + vector_add(r, -alfa, q, inum); for (ii = 0; ii < inum; ++ii) { i = ilist[ii]; @@ -408,10 +408,10 @@ int FixQEq::CG( double *b, double *x ) } sig_old = sig_new; - sig_new = parallel_dot( r, p, inum); + sig_new = parallel_dot(r, p, inum); 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)) @@ -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; @@ -444,7 +444,7 @@ void FixQEq::sparse_matvec( sparse_matrix *A, double *x, double *b ) for (i = 0; i < nlocal; ++i) { if (atom->mask[i] & groupbit) { - for ( itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { + for (itr_j=A->firstnbr[i]; itr_jfirstnbr[i]+A->numnbrs[i]; itr_j++) { j = A->jlist[itr_j]; b[i] += A->val[itr_j] * x[j]; b[j] += A->val[itr_j] * x[i]; @@ -466,8 +466,8 @@ void FixQEq::calculate_Q() inum = list->inum; ilist = list->ilist; - s_sum = parallel_vector_acc( s, inum ); - t_sum = parallel_vector_acc( t, inum); + s_sum = parallel_vector_acc(s, inum); + t_sum = parallel_vector_acc(t, inum); u = s_sum / t_sum; for (ii = 0; ii < inum; ++ii) { @@ -485,7 +485,7 @@ void FixQEq::calculate_Q() } 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) 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]; - else if ( pack_flag == 3) + else if (pack_flag == 3) 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]; } @@ -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; double my_sum, norm_sqr; @@ -623,14 +623,14 @@ double FixQEq::parallel_norm( double *v, int n ) 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; double my_dot, res; @@ -648,14 +648,14 @@ double FixQEq::parallel_dot( double *v1, double *v2, int n) 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; } /* ---------------------------------------------------------------------- */ -double FixQEq::parallel_vector_acc( double *v, int n ) +double FixQEq::parallel_vector_acc(double *v, int n) { int i; double my_acc, res; @@ -673,15 +673,15 @@ double FixQEq::parallel_vector_acc( double *v, int n ) 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; } /* ---------------------------------------------------------------------- */ -void FixQEq::vector_sum( double* dest, double c, double* v, - double d, double* y, int k ) +void FixQEq::vector_sum(double* dest, double c, double* v, + double d, double* y, int k) { int kk; 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 *ilist;