void setup_esp_cost_cube(UniformGrid* ugrid, double* vref,
double* weights, double* centers, double* A, double* B, double* C,
long ncenter, double rcut, double alpha, double gcut) {
Cell* cell = ugrid->get_cell();
Cell* grid_cell = ugrid->get_grid_cell();
double gvol = grid_cell->get_volume();
bool is3d = (cell->get_nvec() == 3);
long neq = ncenter + is3d;
double* work = new double[neq];
double grid_cart[3];
Cube3Iterator c3i = Cube3Iterator(NULL, ugrid->shape);
long i[3];
long npoint = c3i.get_npoint();
for (long ipoint=0; ipoint<npoint; ipoint++) {
c3i.set_point(ipoint, i);
grid_cart[0] = 0;
grid_cart[1] = 0;
grid_cart[2] = 0;
ugrid->delta_grid_point(grid_cart, i);
if (*weights > 0) {
double sqrtw = sqrt((*weights)*gvol);
// Do some electrostatics
for (long icenter=0; icenter<ncenter; icenter++) {
double delta[3];
delta[0] = centers[3*icenter] - grid_cart[0];
delta[1] = centers[3*icenter+1] - grid_cart[1];
delta[2] = centers[3*icenter+2] - grid_cart[2];
work[icenter] = sqrtw*pair_electrostatics(delta, cell, rcut, alpha, gcut);
}
if (is3d) work[ncenter] = sqrtw;
// Add to the quadratic cost function
double vrefw = (*vref)*sqrtw;
for (long ic0=0; ic0<neq; ic0++) {
for (long ic1=0; ic1<neq; ic1++) {
A[ic0+neq*ic1] += work[ic0]*work[ic1];
}
B[ic0] += vrefw*work[ic0];
}
*C += vrefw*vrefw;
}
// move on
vref++;
weights++;
}
delete[] work;
delete cell;
delete grid_cell;
}
void dot_multi_moments_cube(long nvector, double** data, UniformGrid* ugrid, double* center, long lmax, long mtype, double* output, long nmoment) {
Cell* cell = ugrid->get_cell();
long nvec = cell->get_nvec();
delete cell;
if (nvec != 0) {
throw std::domain_error("dot_multi_moments_cube only works for non-periodic grids.");
}
if (lmax<0) {
throw std::domain_error("lmax can not be negative.");
}
if ((mtype < 1) || (mtype > 4)) {
throw std::domain_error("mtype should be 1, 2, 3 or 4.");
}
// reset the output to zero
Cube3Iterator c3i = Cube3Iterator(NULL, ugrid->shape);
for (long ipoint=c3i.get_npoint()-1; ipoint >= 0; ipoint--) {
// do the usual product of integranda
double term = data_product(ipoint, nvector, data);
output[0] += term;
if (lmax > 0) {
// construct relative vector
long j[3];
c3i.set_point(ipoint, j);
double delta[3];
delta[0] = center[0];
delta[1] = center[1];
delta[2] = center[2];
ugrid->delta_grid_point(delta, j);
// evaluate polynomials in work array
double work[nmoment-1];
fill_polynomials_wrapper(work, delta, lmax, mtype);
// add product of polynomial and integrand to output
for (long imoment=1; imoment < nmoment; imoment++) {
output[imoment] += term*work[imoment-1];
}
}
}
}
void compute_esp_cube(UniformGrid* ugrid, double* esp,
double* centers, double* charges, long ncenter, double rcut, double alpha,
double gcut) {
double grid_cart[3];
Cube3Iterator c3i = Cube3Iterator(NULL, ugrid->shape);
long i[3];
long npoint = c3i.get_npoint();
Cell* cell = ugrid->get_cell();
for (long ipoint=0; ipoint<npoint; ipoint++) {
// Compute the position of the grid point
c3i.set_point(ipoint, i);
grid_cart[0] = 0;
grid_cart[1] = 0;
grid_cart[2] = 0;
ugrid->delta_grid_point(grid_cart, i);
// Do some ewald stuff
double tmp = 0;
for (long icenter=0; icenter<ncenter; icenter++) {
double delta[3];
delta[0] = centers[3*icenter] - grid_cart[0];
delta[1] = centers[3*icenter+1] - grid_cart[1];
delta[2] = centers[3*icenter+2] - grid_cart[2];
tmp += charges[icenter]*pair_electrostatics(delta, cell, rcut,
alpha, gcut);
}
(*esp) = tmp;
// move on
esp++;
}
delete cell;
}