Searched refs:CalcElDipole (Results 1 – 12 of 12) sorted by relevance
174 Eigen::Vector3d res_trans = orbitals.CalcElDipole(state_trans); in BOOST_AUTO_TEST_CASE()188 Eigen::Vector3d res_s1 = orbitals.CalcElDipole(state_s1); in BOOST_AUTO_TEST_CASE()
96 Eigen::Vector3d qm_dip = orbitals.CalcElDipole(state_); in PrintDipoles()
175 Eigen::Vector3d Orbitals::CalcElDipole(const QMState& state) const { in CalcElDipole() function in votca::xtp::Orbitals
70 void CalcElDipole(const Orbitals& orb) const;
309 Eigen::Vector3d CalcElDipole(const QMState &state) const;
96 Eigen::Vector3d qm_dip = orbitals.CalcElDipole(state_);
175 Eigen::Vector3d Orbitals::CalcElDipole(const QMState& state) const {
131 void DFTEngine::CalcElDipole(const Orbitals& orb) const { in CalcElDipole() function in votca::xtp::DFTEngine133 Eigen::Vector3d result = orb.CalcElDipole(state); in CalcElDipole()336 CalcElDipole(orb); in Evaluate()