Searched refs:atomicCharges (Results 1 – 5 of 5) sorted by relevance
47 CHECK(res.atomicCharges[i] == Approx(-0.026).margin(0.001));50 CHECK(res.atomicCharges[i] == Approx(0.026).margin(0.001));
122 results.atomicCharges = std::make_unique<double[]>(mol.getNumAtoms()); in runMol()123 std::memcpy(static_cast<void *>(results.atomicCharges.get()), in runMol()
33 std::unique_ptr<double[]> atomicCharges; member
104 return getVectorProp(self.atomicCharges.get(), self.numAtoms); in getCharges()
2313 std::vector<ergo_real> atomicCharges(nAtoms); in do_mulliken_atomic_charges() local2315 atomicCharges[i] = molecule.getAtom(i).charge - electronChargeSums[i]; in do_mulliken_atomic_charges()2317 …OG_CAT_INFO, LOG_AREA_SCF, "Mulliken charge of atom %d = %15.7f", i, (double)atomicCharges[i]); in do_mulliken_atomic_charges()2320 chargeSum += atomicCharges[i]; in do_mulliken_atomic_charges()