Searched refs:rottemp (Results 1 – 4 of 4) sorted by relevance
35 double rottemp[3]; // rotational temperature(s) member47 double rottemp[4]; member
889 species[ii].rottemp[k] = filerot[j].rottemp[k]; in add_species()1020 particle->species[isp].rottemp[0]; in erot()1021 eng = irot * update->boltz * particle->species[isp].rottemp[0]; in erot()1150 fsp->rottemp[0] = fsp->rottemp[1] = fsp->rottemp[2] = 0.0; in read_species_file()1214 rsp->rottemp[i] = atof(words[j++]); in read_rotation_file()
270 d_species[isp].rottemp[0];271 eng = irot * boltz * d_species[isp].rottemp[0];
219 auto rottemp = make_shared<Matrix>(nmobasis, nmobasis); in solve() local220 for (int i = 0; i != nmobasis; ++i) rottemp->element(i,i) = 1.0; in solve()221 auto fv = make_shared<Fock<1>>(geom_, ref_->hcore(), nullptr, *coeff_ * *rottemp, false, true); in solve()