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/dports/science/bagel/bagel-1.2.2/src/
H A Drun_bagel.cc80 for (auto& itree : *keys) { in run_bagel_()
86 geom = geom ? make_shared<Geometry>(*geom, itree) : make_shared<Geometry>(itree); in run_bagel_()
87 if (itree->get<bool>("restart", false)) in run_bagel_()
91 ref = make_shared<Reference>(geom, itree); in run_bagel_()
122 auto hess = make_shared<Hess>(itree, geom, ref); in run_bagel_()
134 if (itree->get<bool>("continue_geom", true)) { in run_bagel_()
155 dimer = make_shared<Dimer>(itree, ref); in run_bagel_()
172 dimer->scf(itree); in run_bagel_()
177 auto asd = construct_ASD(itree, dimer); in run_bagel_()
180 auto asd = construct_ASD_OrbOpt(itree, dimer); in run_bagel_()
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/dports/science/bagel/bagel-1.2.2/src/wfn/
H A Dget_energy.cc62 IArchive archive(itree->get<string>("archive")); in get_energy()
91 const string algorithm = itree->get<string>("algorithm", ""); in get_energy()
101 const string algorithm = itree->get<string>("algorithm", ""); in get_energy()
104 …auto m = make_shared<KnowlesHandy>(itree, geom, ref); m->compute(); out = m->energy(targe… in get_energy()
106 …auto m = make_shared<HarrisonZarrabian>(itree, geom, ref); m->compute(); out = m->energy(targe… in get_energy()
109 …auto m = make_shared<DistFCI>(itree, geom, ref); m->compute(); out = m->energy(targe… in get_energy()
115 string algorithm = itree->get<string>("algorithm", ""); in get_energy()
117 …auto m = make_shared<CASSecond>(itree, geom, ref); m->compute(); out = m->energy(targe… in get_energy()
119 …auto m = make_shared<CASNoopt>(itree, geom, ref); m->compute(); out = m->energy(targe… in get_energy()
126 string algorithm = itree->get<string>("algorithm", ""); in get_energy()
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/dports/science/bagel/bagel-1.2.2/src/testimpl/
H A Dtest_asd.cc43 for (auto& itree : *keys) { in asd_energy()
47 geom = std::make_shared<Geometry>(itree); in asd_energy()
50 auto scf = std::make_shared<RHF>(itree, geom); in asd_energy()
57 dimer = std::make_shared<Dimer>(itree, ref); in asd_energy()
72 dimer->scf(itree); in asd_energy()
77 auto asd = construct_ASD(itree, dimer); in asd_energy()
108 for (auto& itree : *keys) { in asd_models()
112 geom = std::make_shared<Geometry>(itree); in asd_models()
115 auto scf = std::make_shared<RHF>(itree, geom); in asd_models()
137 dimer->scf(itree); in asd_models()
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H A Dtest_zcasscf.cc41 for (auto& itree : *keys) { in relcas_energy()
42 const std::string method = to_lower(itree->get<std::string>("title", "")); in relcas_energy()
45 geom = geom ? std::make_shared<Geometry>(*geom, itree) : std::make_shared<Geometry>(itree); in relcas_energy()
46 if (itree->get<bool>("restart", false)) in relcas_energy()
51 auto scf = std::make_shared<RHF>(itree, geom, ref); in relcas_energy()
56 auto scf = std::make_shared<Dirac>(itree, geom, ref); in relcas_energy()
61 auto cas = std::make_shared<CASSecond>(itree, geom, ref); in relcas_energy()
67 std::string algorithm = itree->get<std::string>("algorithm", ""); in relcas_energy()
69 auto zcas = std::make_shared<ZCASSecond>(itree, geom, ref); in relcas_energy()
79 const std::string name = itree->get<std::string>("file", ""); in relcas_energy()
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H A Dtest_fci.cc44 for (auto& itree : *keys) { in fci_energy()
45 const std::string method = to_lower(itree->get<std::string>("title", "")); in fci_energy()
48 geom = std::make_shared<Geometry>(itree); in fci_energy()
51 auto scf = std::make_shared<RHF>(itree, geom); in fci_energy()
55 auto scf = std::make_shared<ROHF>(itree, geom); in fci_energy()
61 std::string algorithm = itree->get<std::string>("algorithm", "knowles"); in fci_energy()
62 if (algorithm == "harrison") fci = std::make_shared<HarrisonZarrabian>(itree, geom, ref); in fci_energy()
63 else if (algorithm == "knowles") fci = std::make_shared<KnowlesHandy>(itree, geom, ref); in fci_energy()
65 dfci = std::make_shared<DistFCI>(itree, geom, ref); in fci_energy()
74 IArchive archive(itree->get<std::string>("archive")); in fci_energy()
H A Dtest_scf.cc45 for (auto& itree : *keys) { in scf_energy()
46 const std::string method = to_lower(itree->get<std::string>("title", "")); in scf_energy()
49 geom = geom ? std::make_shared<Geometry>(*geom, itree) : std::make_shared<Geometry>(itree); in scf_energy()
52 auto scf = std::make_shared<RHF>(itree, geom, ref); in scf_energy()
56 auto scf = std::make_shared<UHF>(itree, geom, ref); in scf_energy()
60 auto scf = std::make_shared<ROHF>(itree, geom, ref); in scf_energy()
64 auto scf = std::make_shared<SOSCF>(itree, geom, ref); in scf_energy()
69 IArchive archive(itree->get<std::string>("archive")); in scf_energy()
H A Dtest_localize.cc42 for (auto& itree : *keys) { in localization()
43 const std::string method = to_lower(itree->get<std::string>("title", "")); in localization()
46 geom = std::make_shared<Geometry>(itree); in localization()
49 auto scf = std::make_shared<RHF>(itree, geom); in localization()
56 std::string localizemethod = itree->get<std::string>("algorithm", "pm"); in localization()
59 localization = std::make_shared<RegionLocalization>(itree, ref); in localization()
62 localization = std::make_shared<PMLocalization>(itree, ref); in localization()
H A Dtest_pseudospin.cc45 for (auto& itree : *keys) { in zfs_param()
46 const std::string method = to_lower(itree->get<std::string>("title", "")); in zfs_param()
49 geom = std::make_shared<Geometry>(itree); in zfs_param()
52 auto scf = std::make_shared<RHF>(itree, geom, ref); in zfs_param()
57 auto scf = std::make_shared<Dirac>(itree, geom, ref); in zfs_param()
62 std::string algorithm = itree->get<std::string>("algorithm", ""); in zfs_param()
64 auto zcas = std::make_shared<ZCASSecond>(itree, geom, ref); in zfs_param()
67 std::shared_ptr<const PTree> aniso_data = itree->get_child_optional("aniso"); in zfs_param()
H A Dtest_asd_dmrg.cc43 for (auto& itree : *keys) { in asd_dmrg_energy()
44 const std::string method = to_lower(itree->get<std::string>("title", "")); in asd_dmrg_energy()
47 geom = std::make_shared<Geometry>(itree); in asd_dmrg_energy()
50 auto scf = std::make_shared<RHF>(itree, geom, ref); in asd_dmrg_energy()
54 multisite = std::make_shared<MultiSite>(itree, ref); in asd_dmrg_energy()
58 auto asd_dmrg = std::make_shared<RASD>(itree, ref); in asd_dmrg_energy()
H A Dtest_response.cc42 for (auto& itree : *keys) { in cis_energy()
43 const std::string method = to_lower(itree->get<std::string>("title", "")); in cis_energy()
46 geom = geom ? std::make_shared<Geometry>(*geom, itree) : std::make_shared<Geometry>(itree); in cis_energy()
49 auto scf = std::make_shared<RHF>(itree, geom, ref); in cis_energy()
53 auto cis = std::make_shared<CIS>(itree, geom, ref); in cis_energy()
H A Dtest_london.cc45 for (auto& itree : *keys) { in london_energy()
46 const std::string method = to_lower(itree->get<std::string>("title", "")); in london_energy()
49 geom = geom ? std::make_shared<Geometry>(*geom, itree) : std::make_shared<Geometry>(itree); in london_energy()
52 auto scf = std::make_shared<RHF_London>(itree, geom, ref); in london_energy()
57 auto rel = std::make_shared<Dirac>(itree, geom, ref); in london_energy()
H A Dtest_ras.cc40 for (auto& itree : *keys) { in ras_energy()
41 const std::string method = to_lower(itree->get<std::string>("title", "")); in ras_energy()
44 geom = std::make_shared<Geometry>(itree); in ras_energy()
47 auto scf = std::make_shared<RHF>(itree, geom); in ras_energy()
51 auto scf = std::make_shared<ROHF>(itree, geom); in ras_energy()
55 std::shared_ptr<RASCI> ras = std::make_shared<RASCI>(itree, geom, ref); in ras_energy()
H A Dtest_rel.cc44 for (auto& itree : *keys) { in rel_energy()
45 const std::string method = to_lower(itree->get<std::string>("title", "")); in rel_energy()
48 geom = std::make_shared<Geometry>(itree); in rel_energy()
51 auto scf = std::make_shared<RHF>(itree, geom); in rel_energy()
55 auto rel = std::make_shared<Dirac>(itree, geom, ref_); in rel_energy()
H A Dtest_casscf.cc40 for (auto& itree : *keys) { in cas_energy()
41 const std::string method = to_lower(itree->get<std::string>("title", "")); in cas_energy()
44 geom = std::make_shared<Geometry>(itree); in cas_energy()
46 auto hf = std::make_shared<RHF>(itree, geom); in cas_energy()
51 auto cas = std::make_shared<CASSecond>(itree, geom, ref); in cas_energy()
H A Dtest_zfci.cc40 for (auto& itree : *keys) { in relfci_energy()
41 const std::string method = to_lower(itree->get<std::string>("title", "")); in relfci_energy()
44 geom = std::make_shared<Geometry>(itree); in relfci_energy()
47 auto scf = std::make_shared<Dirac>(itree, geom, ref); in relfci_energy()
51 auto fci = std::make_shared<RelFCI>(itree, geom, ref); in relfci_energy()
H A Dtest_nevpt2.cc40 for (auto& itree : *keys) { in nevpt2_energy()
41 const std::string method = to_lower(itree->get<std::string>("title", "")); in nevpt2_energy()
44 geom = std::make_shared<Geometry>(itree); in nevpt2_energy()
47 auto nevpt2 = std::make_shared<NEVPT2<double>>(itree, geom); in nevpt2_energy()
H A Dtest_mp2.cc40 for (auto& itree : *keys) { in mp2_energy()
41 const std::string method = to_lower(itree->get<std::string>("title", "")); in mp2_energy()
44 geom = std::make_shared<Geometry>(itree); in mp2_energy()
47 auto mp2 = std::make_shared<MP2>(itree, geom); in mp2_energy()
H A Dtest_ks.cc42 for (auto& itree : *keys) { in ks_energy()
43 const std::string method = to_lower(itree->get<std::string>("title", "")); in ks_energy()
46 geom = std::make_shared<Geometry>(itree); in ks_energy()
49 auto scf = std::make_shared<KS>(itree, geom); in ks_energy()
H A Dtest_prop.cc42 for (auto& itree : *keys) { in multipole()
43 const std::string method = to_lower(itree->get<std::string>("title", "")); in multipole()
46 geom = std::make_shared<Geometry>(itree); in multipole()
49 auto scf = std::make_shared<RHF>(itree, geom); in multipole()
/dports/science/bagel/bagel-1.2.2/src/asd/
H A Dgamma_forest.h49 auto itree = forests_[unit].find(ket_tag); assert(itree!=forests_[unit].end()); in get() local
50 return itree->second->search(bra_tag, ops); in get()
55 auto itree = forests_[unit].find(ket_tag); assert(itree!=forests_[unit].end()); in get() local
56 return itree->second->search(bra_tag, ops); in get()
61 auto itree = forests_[unit].find(ket_tag); in exist() local
62 return itree == forests_[unit].end() ? false : itree->second->exist(bra_tag, ops); in exist()
72 …typename std::map<size_t, std::shared_ptr<GammaTree<VecType>>>::iterator itree = forests_[unit].fi… in tree() local
73 if (itree == forests_[unit].end()) { in tree()
75 itree = forests_[unit].find(ket_tag); in tree()
77 return itree->second; in tree()
H A Dconstruct_asd.cc33 shared_ptr<ASD_base> construct_ASD(shared_ptr<const PTree> itree, shared_ptr<Dimer> dimer, bool rdm… in construct_ASD() argument
35 string method = itree->get<string>("method"); in construct_ASD()
36 string variant = itree->get<string>("variant", "local"); in construct_ASD()
40 shared_ptr<DimerCAS> cispace = dimer->compute_cispace<CASDvec>(itree); in construct_ASD()
41 out = make_shared<ASD_CAS>(itree, dimer, cispace, rdm); in construct_ASD()
47 shared_ptr<DimerRAS> cispace = dimer->compute_rcispace<RASDvec>(itree); in construct_ASD()
48 out = make_shared<ASD_RAS>(itree, dimer, cispace, rdm); in construct_ASD()
H A Dgamma_forest.cc41 shared_ptr<GammaTree<VecType>> itree = itreemap.second; in allocate_and_count() local
42 const int nA = itree->ket()->ij(); in allocate_and_count()
43 const int norb = itree->norb(); in allocate_and_count()
44 for (auto& basebra : itree->base()->bras()) in allocate_and_count()
49 shared_ptr<GammaBranch<VecType>> first = itree->base()->branch(i); in allocate_and_count()
93 shared_ptr<GammaTree<VecType>> itree = itreemap.second; in compute() local
94 const int nket = itree->ket()->ij(); in compute()
95 for (auto& brapair : itree->base()->bras()) { in compute()
96 double* target = itree->base()->gammas().at(brapair.first)->data(); in compute()
103 const int norb = itree->norb(); in compute()
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/dports/science/bagel/bagel-1.2.2/src/asd/orbital/
H A Dconstruct_asd_orbopt.cc33 shared_ptr<ASD_OrbOpt> construct_ASD_OrbOpt(shared_ptr<const PTree> itree, shared_ptr<Dimer> dimer)… in construct_ASD_OrbOpt() argument
34 string algorithm = itree->get<string>("algorithm", ""); in construct_ASD_OrbOpt()
35 string method = itree->get_child_optional("asd")->get<string>("method"); in construct_ASD_OrbOpt()
40 out = make_shared<ASD_BFGS>(itree, dimer); in construct_ASD_OrbOpt()
42 out = make_shared<ASD_BFGS>(itree, dimer); in construct_ASD_OrbOpt()
/dports/lang/chibi-scheme/chibi-scheme-0.10/lib/srfi/
H A D116.sld69 tree->itree itree->tree
70 gtree->itree gtree->tree
113 (define (tree->itree x)
115 (ipair (tree->itree (car x)) (tree->itree (cdr x)))
117 (define (itree->tree x)
119 (cons (itree->tree (car x)) (itree->tree (cdr x)))
121 (define gtree->itree tree->itree)
122 (define gtree->tree itree->tree)
/dports/biology/seqan-apps/seqan-seqan-v2.4.0/tests/misc/
H A Dtest_misc_interval_tree.h456 TIntervalTree itree(intervals); in IntervalTreeTest_IntervalTree()
460 findIntervals(result, itree, query); in IntervalTreeTest_IntervalTree()
558 findIntervals(result, itree, 1); in IntervalTreeTest_NonFullLength()
561 findIntervals(result, itree, 4); in IntervalTreeTest_NonFullLength()
613 addInterval(itree, intervals[4]); in IntervalTreeTest_AddInterval()
621 addInterval(itree, iv); in IntervalTreeTest_AddInterval()
624 findIntervals(result, itree, 100); in IntervalTreeTest_AddInterval()
631 addInterval(itree, 44, 88, 100); in IntervalTreeTest_AddInterval()
634 findIntervals(result, itree, 77); in IntervalTreeTest_AddInterval()
638 addInterval(itree, 30, 50); in IntervalTreeTest_AddInterval()
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