/** Normalization goes like this (thanks Radovan)
< AO | AO > = 1 for s, px, py, pz, dxy, dxz, dyz, fxyz
3 for dxx, dyy, dzz, fxxy, ...
15 fxxx, fyyy, fzzz, gxxxy, ...
105 gxxxx, ...
... ...
9 for gxxyy, ...
etc ...
*/
GaussExp<3> AOContraction::getContraction(int m, const mrcpp::Coord<3> ¢er) const {
assert(m >= 0 and m < this->nComp);
GaussExp<3> ctr;
double normFac = 1.0;
const int *angMom = GTOS[this->L].comp[m];
for (int i = 0; i < 3; i++) {
switch (angMom[i]) {
case 0:
normFac *= 1.0;
break;
case 1:
normFac *= 1.0;
break;
case 2:
normFac *= 3.0;
break;
case 3:
normFac *= 15.0;
break;
default:
MSG_ERROR("We don't support g-functions at the moment");
}
}
normFac = std::sqrt(normFac);
std::array<int, 3> pow{angMom[0], angMom[1], angMom[2]};
for (unsigned int i = 0; i < expo.size(); i++) {
GaussFunc<3> gto(this->expo[i], 1.0, center, pow);
gto.normalize();
gto.setCoef(normFac * gto.getCoef() * this->coefs[i]);
ctr.append(gto);
}
return ctr;
}
void dump_upwind(const Algorithm & algo, const Grid * grid, FILE * stream)
{
Upwind const & upwind(algo.GetUpwind());
shared_ptr<GridNode const> gfrom;
shared_ptr<GridCSpace const> gcspace;
if (grid)
gcspace = grid->GetCSpace();
fprintf(stream, "upwind edges (from, to):\n");
for (vertex_read_iteration iv(algo.GetCSpace()->begin());
iv.not_at_end(); ++iv) {
if (gcspace)
gfrom = gcspace->Lookup(*iv);
Upwind::set_t const & downwind(upwind.GetDownwind(*iv));
for(Upwind::set_t::const_iterator id(downwind.begin());
id != downwind.end(); ++id){
fprintf(stream, " (%zu, %zu)", *iv, *id);
if (gcspace && gfrom) {
shared_ptr<GridNode const> gto(gcspace->Lookup(*id));
if (gto)
fprintf(stream, " [(%zu, %zu) -> (%zu, %zu)]",
gfrom->ix, gfrom->iy, gto->ix, gto->iy);
}
fprintf(stream, "\n");
}
}
}
