Searched refs:chargeSum (Results 1 – 7 of 7) sorted by relevance
88 double[] chargeSum = new double[5]; in calculate() local94 chargeSum[k] += w[i] * w[j]; in calculate()96 chargeSum[k] += 0.0; in calculate()99 if (k > 0) chargeSum[k] = chargeSum[k] / 2; in calculate()103 for (double aChargeSum : chargeSum) { in calculate()
53 ergo_real chargeSum; member
45 distr_org_mm_struct::Data::Data() : chargeSum(0) { in Data()114 ergo_real chargeSum = 0; in generate_multipoles_for_groups() local198 chargeSum += multipoleCurrGroup->momentList[0]; in generate_multipoles_for_groups()
218 ergo_real chargeSum = 0; in create_nuclei_mm_tree() local226 chargeSum += currAtom->charge; in create_nuclei_mm_tree()240 currBox->centerOfChargeCoords[k] = cocSumList[k] / chargeSum; in create_nuclei_mm_tree()
1484 totChargeWholeSystem += boxListTopLevel[i].branchListForJ[branchIndex].org_mm.data.chargeSum; in compute_J_by_boxes_linear()
2309 ergo_real chargeSum = 0; in do_mulliken_atomic_charges() local2311 chargeSum += electronChargeSums[i]; in do_mulliken_atomic_charges()2312 …tput(LOG_CAT_INFO, LOG_AREA_SCF, "Sum of Mulliken charges (electrons): %15.7f", (double)chargeSum); in do_mulliken_atomic_charges()2318 chargeSum = 0; in do_mulliken_atomic_charges()2320 chargeSum += atomicCharges[i]; in do_mulliken_atomic_charges()2321 …do_output(LOG_CAT_INFO, LOG_AREA_SCF, "Sum of Mulliken atomic charges: %15.7f", (double)chargeSum); in do_mulliken_atomic_charges()2338 ergo_real chargeSum = 0; in do_mulliken_spin_densities() local2340 chargeSum += mullikenCharges[i]; in do_mulliken_spin_densities()2341 …(LOG_CAT_INFO, LOG_AREA_SCF, "Sum of Mulliken atomic spin densities: %15.7f", (double)chargeSum); in do_mulliken_spin_densities()
1176 double chargeSum = fabs((static_cast<MMFF::MMFFMolProperties *>( in o3aMMFFScoringFunc() local1184 (1.0 + O3_CHARGE_COEFF * chargeSum) / (1.0 + chargeDiff)) * in o3aMMFFScoringFunc()