Searched refs:target_state1_ (Results 1 – 5 of 5) sorted by relevance
| /dports/science/bagel/bagel-1.2.2/src/smith/ |
| H A D | caspt2energy.cc | 65 target_state1_ = inp->get<int>("_target", -1); in CASPT2Energy()
84 if (target_state1_!=-1) { in compute()
85 smithinput->put("_target", target_state1_); in compute()
94 if (target_state1_!=-1) { in compute()
95 smith->compute_gradient(target_state1_, target_state2_, make_shared<const NacmType>()); in compute()
142 idata_out->put("_target", target_state1_); in compute()
225 … grad->element(j,i) = civ_ref->data(target_state1_)->dot_product(civ_diff->data(target_state2_)); in compute()
236 …double factor = civ_ref->data(target_state1_)->data(ib+iaB*lenb) * civ_ref->data(target_state2_)->… in compute()
249 …double factor = civ_ref->data(target_state1_)->data(ibB+ia*lenb) * civ_ref->data(target_state2_)->… in compute()
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| H A D | caspt2grad.h | 148 int target_state1_; variable
163 int target1() const { return target_state1_; } in target1()
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| /dports/science/bagel/bagel-1.2.2/src/grad/ |
| H A D | finite.h | 73 int target_state1_; variable
82 idata_out->put("_target", target_state1_); in init()
87 energy1_ = task_->energy(target_state1_); in init()
95 …: GradEval_base(geom), idata_(idata), ref_(ref), target_state1_(target), target_state2_(target2), … in FiniteNacm()
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| H A D | finite.cc | 195 … grad->element(j,i) = civ_ref->data(target_state1_)->dot_product(civ_diff->data(target_state2_)); in compute()
208 …double factor = civ_ref->data(target_state1_)->data(ib+iaB*lenb) * civ_ref->data(target_state2_)->… in compute()
221 …double factor = civ_ref->data(target_state1_)->data(ibB+ia*lenb) * civ_ref->data(target_state2_)->… in compute()
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| /dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
| H A D | casgrad.cc | 371 idata_out->put("_target", target_state1_); in init()
385 energy1_ = ref_->energy(target_state1_); in init()
388 cout << " * NACME Target states: " << target_state1_ << " - " << target_state2_ << endl; in init()
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