/dports/science/bagel/bagel-1.2.2/src/ |
H A D | run_bagel.cc | 80 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_() [all …]
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/dports/science/bagel/bagel-1.2.2/src/wfn/ |
H A D | get_energy.cc | 62 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() [all …]
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/dports/science/bagel/bagel-1.2.2/src/testimpl/ |
H A D | test_asd.cc | 43 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() [all …]
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H A D | test_zcasscf.cc | 41 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() [all …]
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H A D | test_fci.cc | 44 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()
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H A D | test_scf.cc | 45 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()
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H A D | test_localize.cc | 42 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()
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H A D | test_pseudospin.cc | 45 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()
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H A D | test_asd_dmrg.cc | 43 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()
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H A D | test_response.cc | 42 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()
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H A D | test_london.cc | 45 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()
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H A D | test_ras.cc | 40 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()
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H A D | test_rel.cc | 44 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()
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H A D | test_casscf.cc | 40 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()
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H A D | test_zfci.cc | 40 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()
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H A D | test_nevpt2.cc | 40 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()
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H A D | test_mp2.cc | 40 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()
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H A D | test_ks.cc | 42 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()
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H A D | test_prop.cc | 42 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()
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/dports/science/bagel/bagel-1.2.2/src/asd/ |
H A D | gamma_forest.h | 49 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()
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H A D | construct_asd.cc | 33 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()
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H A D | gamma_forest.cc | 41 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() [all …]
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/dports/science/bagel/bagel-1.2.2/src/asd/orbital/ |
H A D | construct_asd_orbopt.cc | 33 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()
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/dports/lang/chibi-scheme/chibi-scheme-0.10/lib/srfi/ |
H A D | 116.sld | 69 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)
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/dports/biology/seqan-apps/seqan-seqan-v2.4.0/tests/misc/ |
H A D | test_misc_interval_tree.h | 456 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() [all …]
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