Searched refs:geom_plus (Results 1 – 3 of 3) sorted by relevance
| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | finite.cc | 62 auto geom_plus = make_shared<Geometry>(*geom_, displ, make_shared<PTree>(), false, false); in compute() local
63 geom_plus->print_atoms(); in compute()
67 ref_plus = ref_->project_coeff(geom_plus); in compute()
71 tie(energy_plus, ref_plus) = get_energy(title, m, geom_plus, ref_plus, target_state_); in compute()
143 auto geom_plus = make_shared<Geometry>(*geom_, displ, make_shared<PTree>(), false, false); in compute() local
144 geom_plus->print_atoms(); in compute()
148 ref_plus = ref_->project_coeff(geom_plus); in compute()
151 tie(energy_plus, ref_plus) = get_energy("casscf", idata_, geom_plus, ref_plus); in compute()
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| H A D | hess.cc | 170 auto geom_plus = make_shared<Geometry>(*geom_, displ, make_shared<PTree>(), false, false); in compute_finite_diff_() local
171 geom_plus->print_atoms(); in compute_finite_diff_()
175 ref_plus = ref_->project_coeff(geom_plus); in compute_finite_diff_()
177 auto plus = make_shared<Force>(idata_, geom_plus, ref_plus); in compute_finite_diff_()
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| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | caspt2energy.cc | 159 auto geom_plus = make_shared<Geometry>(*geom_, displ, idata_, false, false); in compute() local
160 geom_plus->print_atoms(); in compute()
164 ref_plus = ref_->project_coeff(geom_plus); in compute()
166 task_ = std::make_shared<CASPT2Energy>(idata_out, geom_plus, ref_plus); in compute()
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