Searched refs:dipGrad (Results 1 – 1 of 1) sorted by relevance
174 vector<matrix3x3> dipGrad; in ReadMolecule() local502 dipGrad.clear(); in ReadMolecule()516 dipGrad.push_back(dmudq); in ReadMolecule()523 if (dipGrad.empty()) { in ReadMolecule()525 dipGrad.resize(pmol->NumAtoms()); in ReadMolecule()536 if (iter != dxyz.end()) dipGrad[natom].SetRow(iter - dxyz.begin(), in ReadMolecule()579 for (size_t natom = 0; natom < dipGrad.size(); ++natom) { in ReadMolecule()580 intensity += dipGrad[natom].transpose() * lxIter->at(natom) in ReadMolecule()