ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use 'const int' instead of 'int const' to be consistent with the rest of LAMMPS

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-25 19:54:35 -04:00
parent 202aeaf1a5
commit 7d86d7f89a
12 changed files with 76 additions and 76 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/ELECTRODE/boundary_correction.cpp
View File

@ -35,7 +35,7 @@ double BoundaryCorrection::get_volume()
std::vector<int> BoundaryCorrection::gather_recvcounts(int n)
{
int const nprocs = comm->nprocs;
const int nprocs = comm->nprocs;
std::vector<int> recvcounts = std::vector<int>(nprocs);
MPI_Allgather(&n, 1, MPI_INT, recvcounts.data(), 1, MPI_INT, world);
return recvcounts;
@ -43,7 +43,7 @@ std::vector<int> BoundaryCorrection::gather_recvcounts(int n)
std::vector<int> BoundaryCorrection::gather_displs(const std::vector<int> &recvcounts)
{
int const nprocs = comm->nprocs;
const int nprocs = comm->nprocs;
std::vector<int> displs = std::vector<int>(nprocs);
displs[0] = 0;
for (int i = 1; i < nprocs; i++) displs[i] = displs[i - 1] + recvcounts[i - 1];

4
src/ELECTRODE/electrode_matrix.cpp
View File

@ -138,7 +138,7 @@ void ElectrodeMatrix::pair_contribution(double **array)
// skip if atom I is not in either group
if (!(mask[i] & groupbit)) continue;
bigint const ipos = mpos[i];
const bigint ipos = mpos[i];
xtmp = x[i][0];
ytmp = x[i][1];
ztmp = x[i][2];
@ -210,7 +210,7 @@ void ElectrodeMatrix::tf_contribution(double **array)
void ElectrodeMatrix::update_mpos()
{
int const nall = atom->nlocal + atom->nghost;
const int nall = atom->nlocal + atom->nghost;
tagint *tag = atom->tag;
int *mask = atom->mask;
mpos = std::vector<bigint>(nall, -1);

16
src/ELECTRODE/electrode_vector.cpp
View File

@ -135,15 +135,15 @@ void ElectrodeVector::pair_contribution(double *vector)
int *type = atom->type;
int *mask = atom->mask;
// neighbor list will be ready because called from post_neighbor
int const nlocal = atom->nlocal;
int const inum = list->inum;
const int nlocal = atom->nlocal;
const int inum = list->inum;
int *ilist = list->ilist;
int *numneigh = list->numneigh;
int **firstneigh = list->firstneigh;
int newton_pair = force->newton_pair;
for (int ii = 0; ii < inum; ii++) {
int const i = ilist[ii];
const int i = ilist[ii];
bool const i_in_sensor = (mask[i] & groupbit);
bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source;
if (!(i_in_sensor || i_in_source)) continue;
@ -155,7 +155,7 @@ void ElectrodeVector::pair_contribution(double *vector)
int *jlist = firstneigh[i];
int jnum = numneigh[i];
for (int jj = 0; jj < jnum; jj++) {
int const j = jlist[jj] & NEIGHMASK;
const int j = jlist[jj] & NEIGHMASK;
bool const j_in_sensor = (mask[j] & groupbit);
bool const j_in_source = !!(mask[j] & source_grpbit) != invert_source;
bool const compute_ij = i_in_sensor && j_in_source;
@ -192,7 +192,7 @@ void ElectrodeVector::pair_contribution(double *vector)
void ElectrodeVector::self_contribution(double *vector)
{
int const inum = list->inum;
const int inum = list->inum;
int *mask = atom->mask;
int *ilist = list->ilist;
double *q = atom->q;
@ -201,7 +201,7 @@ void ElectrodeVector::self_contribution(double *vector)
const double preta = MY_SQRT2 / MY_PIS;
for (int ii = 0; ii < inum; ii++) {
int const i = ilist[ii];
const int i = ilist[ii];
double const eta_i = etaflag ? atom->dvector[eta_index][i] : eta;
bool const i_in_sensor = (mask[i] & groupbit);
bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source;
@ -213,14 +213,14 @@ void ElectrodeVector::self_contribution(double *vector)
void ElectrodeVector::tf_contribution(double *vector)
{
int const inum = list->inum;
const int inum = list->inum;
int *mask = atom->mask;
int *type = atom->type;
int *ilist = list->ilist;
double *q = atom->q;
for (int ii = 0; ii < inum; ii++) {
int const i = ilist[ii];
const int i = ilist[ii];
bool const i_in_sensor = (mask[i] & groupbit);
bool const i_in_source = !!(mask[i] & source_grpbit) != invert_source;
if (i_in_sensor && i_in_source) vector[i] += tf_types[type[i]] * q[i];

30
src/ELECTRODE/ewald_electrode.cpp
View File

@ -892,16 +892,16 @@ void EwaldElectrode::compute_vector(double *vec, int sensor_grpbit, int source_g
{
update_eikr(false);
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double *q = atom->q;
int *mask = atom->mask;
std::vector<double> q_cos(kcount);
std::vector<double> q_sin(kcount);
for (int k = 0; k < kcount; k++) {
int const kx = kxvecs[k];
int const ky = kyvecs[k];
int const kz = kzvecs[k];
const int kx = kxvecs[k];
const int ky = kyvecs[k];
const int kz = kzvecs[k];
double q_cos_k = 0;
double q_sin_k = 0;
for (int i = 0; i < nlocal; i++) {
@ -926,9 +926,9 @@ void EwaldElectrode::compute_vector(double *vec, int sensor_grpbit, int source_g
if (!(mask[i] & sensor_grpbit)) continue;
double bi = 0;
for (int k = 0; k < kcount; k++) {
int const kx = kxvecs[k];
int const ky = kyvecs[k];
int const kz = kzvecs[k];
const int kx = kxvecs[k];
const int ky = kyvecs[k];
const int kz = kzvecs[k];
double const cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i];
double const sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i];
double const cos_kr = cos_kxky * cs[kz][2][i] - sin_kxky * sn[kz][2][i];
@ -1074,11 +1074,11 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer
// anyway, use local sn and cs for simplicity
int const kx = kxvecs[k];
int const ky = kyvecs[k];
int const kz = kzvecs[k];
int const sign_ky = (ky > 0) - (ky < 0);
int const sign_kz = (kz > 0) - (kz < 0);
const int kx = kxvecs[k];
const int ky = kyvecs[k];
const int kz = kzvecs[k];
const int sign_ky = (ky > 0) - (ky < 0);
const int sign_kz = (kz > 0) - (kz < 0);
double cos_kxky = cs[kx][0][i] * cs[ky][1][i] - sn[kx][0][i] * sn[ky][1][i];
double sin_kxky = sn[kx][0][i] * cs[ky][1][i] + cs[kx][0][i] * sn[ky][1][i];
@ -1088,9 +1088,9 @@ void EwaldElectrode::compute_matrix(bigint *imat, double **matrix, bool /* timer
// global indexing csx_all[kx+j*(kxmax+1)] <> csx_all[kx][j]
int const kxj = kx + j * (kxmax + 1);
int const kyj = abs(ky) + j * (kymax + 1);
int const kzj = abs(kz) + j * (kzmax + 1);
const int kxj = kx + j * (kxmax + 1);
const int kyj = abs(ky) + j * (kymax + 1);
const int kzj = abs(kz) + j * (kzmax + 1);
cos_kxky = csx_all[kxj] * csy_all[kyj] - snx_all[kxj] * sny_all[kyj] * sign_ky;
sin_kxky = snx_all[kxj] * csy_all[kyj] + csx_all[kxj] * sny_all[kyj] * sign_ky;

50
src/ELECTRODE/fix_electrode_conp.cpp
View File

@ -337,7 +337,7 @@ int FixElectrodeConp::modify_param(int narg, char **arg)
tfflag = true;
// read atom type, Thomas-Fermi length, and voronoi volume (reciprocal
// number density)
int const type = utils::inumeric(FLERR, arg[1], false, lmp);
const int type = utils::inumeric(FLERR, arg[1], false, lmp);
double const len = utils::numeric(FLERR, arg[2], false, lmp);
double const voronoi = utils::numeric(FLERR, arg[3], false, lmp);
// check type exists and is completely in electrode
@ -417,7 +417,7 @@ void FixElectrodeConp::init()
error->all(FLERR, "More than one fix electrode");
// make sure electrode atoms are not integrated if a matrix is used for electrode-electrode interaction
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int *mask = atom->mask;
if (matrix_algo) {
std::vector<Fix *> integrate_fixes;
@ -494,7 +494,7 @@ void FixElectrodeConp::post_constructor()
void FixElectrodeConp::setup_post_neighbor()
{
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int *mask = atom->mask;
tagint *tag = atom->tag;
@ -546,7 +546,7 @@ void FixElectrodeConp::setup_post_neighbor()
size_t n = order.size();
std::vector<std::vector<double>> ordered_mat(n, std::vector<double>(n));
for (size_t i = 0; i < n; i++) {
bigint const gi = order[i];
const bigint gi = order[i];
for (size_t j = 0; j < n; j++) { ordered_mat[gi][order[j]] = mat[i][j]; }
}
return ordered_mat;
@ -663,7 +663,7 @@ void FixElectrodeConp::invert()
if (timer_flag && (comm->me == 0)) utils::logmesg(lmp, "CONP inverting matrix\n");
int m = ngroup, n = ngroup, lda = ngroup;
std::vector<int> ipiv(ngroup);
int const lwork = ngroup * ngroup;
const int lwork = ngroup * ngroup;
std::vector<double> work(lwork);
int info_rf, info_ri;
@ -708,8 +708,8 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist
if (!matrix_algo) return;
int *mask = atom->mask;
int const nlocal = atom->nlocal;
int const nprocs = comm->nprocs;
const int nlocal = atom->nlocal;
const int nprocs = comm->nprocs;
tagint *tag = atom->tag;
delete[] recvcounts;
@ -733,7 +733,7 @@ void FixElectrodeConp::setup_pre_exchange() // create_taglist
MPI_Allgather(&gnum_local, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
displs[0] = 0;
for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; }
int const gnum = displs[nprocs - 1] + recvcounts[nprocs - 1];
const int gnum = displs[nprocs - 1] + recvcounts[nprocs - 1];
std::vector<tagint> taglist_all(gnum);
MPI_Allgatherv(taglist_local_group.data(), gnum_local, MPI_LMP_TAGINT, taglist_all.data(),
recvcounts, displs, MPI_LMP_TAGINT, world);
@ -809,7 +809,7 @@ void FixElectrodeConp::compute_sd_vectors_ffield()
double zprd = domain->prd[2];
for (int i = 0; i < atom->nlocal; i++) {
if (mask[i] & groupbit) {
int const i_iele = tag_to_iele[tag[i]];
const int i_iele = tag_to_iele[tag[i]];
double const zprd_offset = (mask[i] & group_bits[top_group]) ? 0.0 : 1.0;
double const evscale_elez = evscale * (x[i][2] / zprd + zprd_offset);
for (int g = 0; g < num_of_groups; g++) {
@ -874,7 +874,7 @@ void FixElectrodeConp::update_charges()
double mult_start = MPI_Wtime();
for (int i_iele = 0; i_iele < nlocalele; i_iele++) {
double q_tmp = 0;
int const iele = list_iele[i_iele];
const int iele = list_iele[i_iele];
double *_noalias caprow = capacitance[iele];
for (int j = 0; j < ngroup; j++) { q_tmp -= caprow[j] * potential_iele[j]; }
q_local[i_iele] = q_tmp;
@ -979,7 +979,7 @@ std::vector<double> FixElectrodeConp::gather_ngroup(std::vector<double> x_local)
{
auto x = std::vector<double>(ngroup, 0.);
for (int i = 0; i < nlocalele; i++) {
int const iele = list_iele[i];
const int iele = list_iele[i];
x[iele] = x_local[i];
}
MPI_Allreduce(MPI_IN_PLACE, x.data(), ngroup, MPI_DOUBLE, MPI_SUM, world);
@ -1124,7 +1124,7 @@ void FixElectrodeConp::compute_macro_matrices()
int m = num_of_groups;
int n = m, lda = m;
std::vector<int> ipiv(m);
int const lwork = m * m;
const int lwork = m * m;
std::vector<double> work(lwork);
std::vector<double> tmp(lwork);
@ -1186,7 +1186,7 @@ double FixElectrodeConp::potential_energy()
{
// corrections to energy due to potential psi
double const qqrd2e = force->qqrd2e;
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int *mask = atom->mask;
double *q = atom->q;
double energy = 0;
@ -1205,7 +1205,7 @@ double FixElectrodeConp::self_energy(int eflag)
{
// corrections to energy due to self interaction
double const qqrd2e = force->qqrd2e;
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double const pre = 1. / sqrt(MY_2PI) * qqrd2e;
int *mask = atom->mask;
int *type = atom->type;
@ -1235,7 +1235,7 @@ double FixElectrodeConp::gausscorr(int eflag, int vflag, bool fflag)
// correction to short range interaction due to eta
double const qqrd2e = force->qqrd2e;
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int *mask = atom->mask;
double *q = atom->q;
double **x = atom->x;
@ -1260,7 +1260,7 @@ double FixElectrodeConp::gausscorr(int eflag, int vflag, bool fflag)
int jnum = numneigh[i];
for (int jj = 0; jj < jnum; jj++) {
int const j = jlist[jj] & NEIGHMASK;
const int j = jlist[jj] & NEIGHMASK;
bool j_in_ele = groupbit & mask[j];
if (!(i_in_ele || j_in_ele)) continue;
@ -1411,7 +1411,7 @@ void FixElectrodeConp::read_from_file(const std::string &input_file, double **ar
if ((bigint) idx.size() != ngroup)
error->all(FLERR, "Read tags do not match taglist of fix {}", style);
for (bigint i = 0; i < ngroup; i++) {
bigint const ii = idx[i];
const bigint ii = idx[i];
for (bigint j = 0; j < ngroup; j++) array[i][j] = matrix[ii][idx[j]];
}
}
@ -1422,7 +1422,7 @@ void FixElectrodeConp::read_from_file(const std::string &input_file, double **ar
void FixElectrodeConp::request_etypes_neighlists()
{
int const ntypes = atom->ntypes;
const int ntypes = atom->ntypes;
// construct etypes
int *mask = atom->mask;
int *type = atom->type;
@ -1513,7 +1513,7 @@ void FixElectrodeConp::gather_list_iele()
int *mask = atom->mask;
tagint *tag = atom->tag;
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
if (matrix_algo) {
list_iele.clear();
list_iele.reserve(nlocalele);
@ -1522,7 +1522,7 @@ void FixElectrodeConp::gather_list_iele()
iele_to_group_local.clear();
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
tagint const t = tag[i];
const tagint t = tag[i];
if (matrix_algo) list_iele.push_back(tag_to_iele[t]);
taglist_local.push_back(t);
for (int g = 0; g < num_of_groups; g++)
@ -1535,7 +1535,7 @@ void FixElectrodeConp::gather_list_iele()
if (matrix_algo) {
MPI_Allgather(&nlocalele, 1, MPI_INT, recvcounts, 1, MPI_INT, world);
displs[0] = 0;
int const nprocs = comm->nprocs;
const int nprocs = comm->nprocs;
for (int i = 1; i < nprocs; i++) { displs[i] = displs[i - 1] + recvcounts[i - 1]; }
MPI_Allgatherv(list_iele.data(), nlocalele, MPI_INT, iele_gathered, recvcounts, displs, MPI_INT,
@ -1565,8 +1565,8 @@ void FixElectrodeConp::buffer_and_gather(double *ivec, double *elevec)
double FixElectrodeConp::memory_usage()
{
int const nprocs = comm->nprocs;
int const nmax = atom->nmax;
const int nprocs = comm->nprocs;
const int nmax = atom->nmax;
double bytes = 0.0;
bytes += nmax * (sizeof(double)); // potential_i
if (matrix_algo) {
@ -1611,7 +1611,7 @@ int FixElectrodeConp::pack_forward_comm(int n, int *list, double *buf, int /*pbc
{
int m = 0;
for (int i = 0; i < n; i++) {
int const j = list[i];
const int j = list[i];
buf[m++] = atom->q[j];
}
return m;
@ -1621,7 +1621,7 @@ int FixElectrodeConp::pack_forward_comm(int n, int *list, double *buf, int /*pbc
void FixElectrodeConp::unpack_forward_comm(int n, int first, double *buf)
{
int const last = first + n;
const int last = first + n;
for (int i = first, m = 0; i < last; i++) atom->q[i] = buf[m++];
}

8
src/ELECTRODE/fix_electrode_conq.cpp
View File

@ -49,7 +49,7 @@ FixElectrodeConq::FixElectrodeConq(LAMMPS *lmp, int narg, char **arg) :
void FixElectrodeConq::update_psi()
{
int const numsymm = num_of_groups - ((symm) ? 1 : 0);
const int numsymm = num_of_groups - ((symm) ? 1 : 0);
bool symm_update_back = false;
for (int g = 0; g < numsymm; g++) {
if (group_psi_var_styles[g] == VarStyle::CONST) continue;
@ -82,7 +82,7 @@ void FixElectrodeConq::update_psi()
std::vector<double> FixElectrodeConq::constraint_correction(std::vector<double> x)
{
int const n = x.size();
const int n = x.size();
auto sums = std::vector<double>(num_of_groups, 0);
for (int i = 0; i < n; i++) sums[iele_to_group_local[i]] += x[i];
MPI_Allreduce(MPI_IN_PLACE, sums.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
@ -100,7 +100,7 @@ std::vector<double> FixElectrodeConq::constraint_correction(std::vector<double>
std::vector<double> FixElectrodeConq::constraint_projection(std::vector<double> x)
{
int const n = x.size();
const int n = x.size();
auto sums = std::vector<double>(num_of_groups, 0);
for (int i = 0; i < n; i++) sums[iele_to_group_local[i]] += x[i];
MPI_Allreduce(MPI_IN_PLACE, sums.data(), num_of_groups, MPI_DOUBLE, MPI_SUM, world);
@ -115,7 +115,7 @@ std::vector<double> FixElectrodeConq::constraint_projection(std::vector<double>
void FixElectrodeConq::recompute_potential(std::vector<double> b, std::vector<double> q_local)
{
int const n = b.size();
const int n = b.size();
auto a = ele_ele_interaction(q_local);
auto psi_sums = std::vector<double>(num_of_groups, 0);
for (int i = 0; i < n; i++) { psi_sums[iele_to_group_local[i]] += (a[i] + b[i]) / evscale; }

2
src/ELECTRODE/fix_electrode_thermo.cpp
View File

@ -76,7 +76,7 @@ void FixElectrodeThermo::compute_macro_matrices()
void FixElectrodeThermo::pre_update()
{
// total electrode charges after last step, required for update psi
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int *mask = atom->mask;
double *q = atom->q;
for (int g = 0; g < NUM_GROUPS; g++) {

28
src/ELECTRODE/pppm_electrode.cpp
View File

@ -683,7 +683,7 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix, bool timer_fla
n += 2;
}
MPI_Allreduce(MPI_IN_PLACE, greens_real, nz_pppm * ny_pppm * nx_pppm, MPI_DOUBLE, MPI_SUM, world);
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
int nmat = std::count_if(&imat[0], &imat[nlocal], [](int x) {
return x >= 0;
});
@ -712,13 +712,13 @@ void PPPMElectrode::compute_matrix(bigint *imat, double **matrix, bool timer_fla
/* ----------------------------------------------------------------------*/
void PPPMElectrode::one_step_multiplication(bigint *imat, double *greens_real, double **x_ele,
double **matrix, int const nmat, bool timer_flag)
double **matrix, const int nmat, bool timer_flag)
{
// map green's function in real space from mesh to particle positions
// with matrix multiplication 'W^T G W' in one steps. Uses less memory than
// two_step_multiplication
//
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double **x = atom->x;
MPI_Barrier(world);
double step1_time = MPI_Wtime();
@ -730,7 +730,7 @@ void PPPMElectrode::one_step_multiplication(bigint *imat, double *greens_real, d
if (jpos < 0) continue;
j_list.push_back(j);
}
int const nj_local = j_list.size();
const int nj_local = j_list.size();
FFT_SCALAR ***rho1d_j;
memory->create(rho1d_j, nj_local, 3, order, "pppm/electrode:rho1d_j");
@ -753,8 +753,8 @@ void PPPMElectrode::one_step_multiplication(bigint *imat, double *greens_real, d
// (nx,ny,nz) = global coords of grid pt to "lower left" of charge
// (dx,dy,dz) = distance to "lower left" grid pt
// (mx,my,mz) = global coords of moving stencil pt
int const order2 = order * order;
int const order6 = order2 * order2 * order2;
const int order2 = order * order;
const int order6 = order2 * order2 * order2;
double *amesh;
memory->create(amesh, order6, "pppm/electrode:amesh");
for (int ipos = 0; ipos < nmat; ipos++) {
@ -831,13 +831,13 @@ void PPPMElectrode::build_amesh(const int dx, // = njx - nix
for (int iz = 0; iz < order; iz++)
for (int jz = 0; jz < order; jz++) {
int const mz = fmod(dz + jz - iz, nz_pppm) * nx_pppm * ny_pppm;
const int mz = fmod(dz + jz - iz, nz_pppm) * nx_pppm * ny_pppm;
for (int iy = 0; iy < order; iy++)
for (int jy = 0; jy < order; jy++) {
int const my = fmod(dy + jy - iy, ny_pppm) * nx_pppm;
const int my = fmod(dy + jy - iy, ny_pppm) * nx_pppm;
for (int ix = 0; ix < order; ix++)
for (int jx = 0; jx < order; jx++) {
int const mx = fmod(dx + jx - ix, nx_pppm);
const int mx = fmod(dx + jx - ix, nx_pppm);
amesh[ind_amesh] = greens_real[mz + my + mx];
ind_amesh++;
}
@ -848,12 +848,12 @@ void PPPMElectrode::build_amesh(const int dx, // = njx - nix
/* ----------------------------------------------------------------------*/
void PPPMElectrode::two_step_multiplication(bigint *imat, double *greens_real, double **x_ele,
double **matrix, int const nmat, bool timer_flag)
double **matrix, const int nmat, bool timer_flag)
{
// map green's function in real space from mesh to particle positions
// with matrix multiplication 'W^T G W' in two steps. gw is result of
// first multiplication.
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
MPI_Barrier(world);
double step1_time = MPI_Wtime();
int nx_ele = nxhi_out - nxlo_out + 1; // nx_pppm + order + 1;
@ -892,15 +892,15 @@ void PPPMElectrode::two_step_multiplication(bigint *imat, double *greens_real, d
for (int mjz = nzlo_out; mjz <= nzhi_out; mjz++) {
for (int ni = nlower; ni <= nupper; ni++) {
double const iz0 = rho1d[2][ni];
int const mz = fmod(mjz - ni - niz, nz_pppm);
const int mz = fmod(mjz - ni - niz, nz_pppm);
for (int mjy = nylo_out; mjy <= nyhi_out; mjy++) {
for (int mi = nlower; mi <= nupper; mi++) {
double const iy0 = iz0 * rho1d[1][mi];
int const my = fmod(mjy - mi - niy, ny_pppm);
const int my = fmod(mjy - mi - niy, ny_pppm);
for (int mjx = nxlo_out; mjx <= nxhi_out; mjx++) {
for (int li = nlower; li <= nupper; li++) {
double const ix0 = iy0 * rho1d[0][li];
int const mx = fmod(mjx - li - nix, nx_pppm);
const int mx = fmod(mjx - li - nix, nx_pppm);
gw[ipos][nx_ele * ny_ele * (mjz - nzlo_out) + nx_ele * (mjy - nylo_out) +
(mjx - nxlo_out)] +=
ix0 * greens_real[mz * nx_pppm * ny_pppm + my * nx_pppm + mx];

4
src/ELECTRODE/pppm_electrode.h
View File

@ -93,8 +93,8 @@ class PPPMElectrode : public PPPM, public ElectrodeKSpace {
void start_compute();
void make_rho_in_brick(int, FFT_SCALAR ***, bool);
void project_psi(double *, int);
void one_step_multiplication(bigint *, double *, double **, double **, int const, bool);
void two_step_multiplication(bigint *, double *, double **, double **, int const, bool);
void one_step_multiplication(bigint *, double *, double **, double **, const int, bool);
void two_step_multiplication(bigint *, double *, double **, double **, const int, bool);
void build_amesh(int, int, int, double *, double *);
bool compute_vector_called;
};

2
src/ELECTRODE/slab_2d.cpp
View File

@ -86,7 +86,7 @@ void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, dou
void Slab2d::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source)
{
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double **x = atom->x;
double *q = atom->q;
int *mask = atom->mask;

2
src/ELECTRODE/slab_dipole.cpp
View File

@ -93,7 +93,7 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou
void SlabDipole::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source)
{
double const volume = get_volume();
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double **x = atom->x;
double *q = atom->q;
int *mask = atom->mask;

2
src/ELECTRODE/wire_dipole.cpp
View File

@ -97,7 +97,7 @@ void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global,
void WireDipole::vector_corr(double *vec, int sensor_grpbit, int source_grpbit, bool invert_source)
{
double const volume = get_volume();
int const nlocal = atom->nlocal;
const int nlocal = atom->nlocal;
double **x = atom->x;
double *q = atom->q;
int *mask = atom->mask;