Searched refs:electronChargeSums (Results 1 – 1 of 1) sorted by relevance
2306 std::vector<ergo_real> electronChargeSums; in do_mulliken_atomic_charges() local2307 …Info, matrix_size_block_info, permutationHML, inversePermutationHML, molecule, electronChargeSums); in do_mulliken_atomic_charges()2311 chargeSum += electronChargeSums[i]; in do_mulliken_atomic_charges()2315 atomicCharges[i] = molecule.getAtom(i).charge - electronChargeSums[i]; in do_mulliken_atomic_charges()