/dports/science/bagel/bagel-1.2.2/src/smith/caspt2/ |
H A D | CASPT2.cc | 112 for (int jst=0; jst != nstates_; ++jst) { // <jst| in solve() local 159 for (int jst = 0; jst != nstates_; ++jst) { // bra in solve() local 186 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 199 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 217 for (int jst = 0; jst != nstates_; ++jst) in solve() local 231 for (int jst = 0; jst != nstates_; ++jst) in solve() local 241 for (int jst = 0; jst != nstates_; ++jst) in solve() local 473 for (int jst = 0; jst != nstates_; ++jst) { in solve_gradient() local 522 for (int jst = 0; jst != nstates_; ++jst) in solve_gradient() local 630 for (int jst = 0; jst != nstates_; ++jst) in solve_gradient() local [all …]
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H A D | MSCASPT2.cc | 96 for (int jst = 0; jst != nstates; ++jst) { // bra in solve_dm() local 100 set_rdm(jst, ist); in solve_dm() 148 for (int jst = 0; jst != nstates; ++jst) { // bra in solve_gradient() local 153 set_rdm(jst, ist); in solve_gradient() 188 for (int jst = 0; jst != nstates; ++jst) { // bra in solve_gradient() local 191 set_rdm(jst, ist); in solve_gradient() 202 t2 = t2all_[istate]->at(jst); in solve_gradient() 218 for (int jst = 0; jst != nstates; ++jst) { // bra in solve_gradient() local 223 if (info_->sssr() && jst != ist) in solve_gradient() 226 set_rdm(jst, ist); in solve_gradient() [all …]
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/dports/biology/seqan-apps/seqan-seqan-v2.4.0/tests/journaled_string_tree/ |
H A D | test_journaled_string_tree.h | 55 TJst jst(10); in SEQAN_DEFINE_TEST() 120 SEQAN_ASSERT(empty(host(jst))); in SEQAN_DEFINE_TEST() 121 setHost(jst, seq); in SEQAN_DEFINE_TEST() 194 clear(jst); in SEQAN_DEFINE_TEST() 197 SEQAN_ASSERT(empty(jst._map)); in SEQAN_DEFINE_TEST() 206 resize(jst, 50); in SEQAN_DEFINE_TEST() 209 resize(jst, 150); in SEQAN_DEFINE_TEST() 225 resize(jst, 150); in SEQAN_DEFINE_TEST() 238 resize(jst, 50); in SEQAN_DEFINE_TEST() 255 SEQAN_ASSERT(empty(jst)); in SEQAN_DEFINE_TEST() [all …]
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H A D | test_journaled_string_tree_traverser.h | 67 TTraverser traverser(jst); in SEQAN_DEFINE_TEST() 180 TTraverser test(jst, 1); in SEQAN_DEFINE_TEST() 191 TTraverser test(jst, 5); in SEQAN_DEFINE_TEST() 223 setContainer(test, jst); in SEQAN_DEFINE_TEST() 234 TTraverser test(jst); in SEQAN_DEFINE_TEST() 247 TTraverser test(jst); in SEQAN_DEFINE_TEST() 262 TTraverser test(jst, 1, 10); in SEQAN_DEFINE_TEST() 283 TTraverser test(jst, 1); in SEQAN_DEFINE_TEST() 299 TTraverser test(jst, 1); in SEQAN_DEFINE_TEST() 316 TTraverser test(jst); in SEQAN_DEFINE_TEST() [all …]
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H A D | test_journaled_string_tree_mock.h | 114 TJst jst(seq, 100); in _createSimpleJst() 121 insert(jst, 1, 3, ids, DeltaTypeDel()); in _createSimpleJst() 122 insert(jst, 8, "CGTA", ids, DeltaTypeIns()); in _createSimpleJst() 123 insert(jst, 10, 'C', ids, DeltaTypeSnp()); in _createSimpleJst() 124 insert(jst, 15, 2, ids, DeltaTypeDel()); in _createSimpleJst() 125 insert(jst, 20, 'A', ids, DeltaTypeSnp()); in _createSimpleJst() 127 return jst; in _createSimpleJst() 162 TJst jst(std::move(seq), 10); in _createComplexJst() 168 …insert(jst, 5, Pair<unsigned, DnaString>(3, "CTC"), std::vector<unsigned>{0, 4, 7}, De… in _createComplexJst() 178 …insert(jst, 41, Pair<unsigned, DnaString>(5, "A"), std::vector<unsigned>{1, 5, 6}, De… in _createComplexJst() [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/ |
H A D | wfn1_orthogonalize.F | 94 call wfn1_ovlp_2_states(nea,nbf,r_ofa(1,1,jst),r_noa(1,1,jst), 97 call wfn1_ovlp_2_states(neb,nbf,r_ofb(1,1,jst),r_nob(1,1,jst), 106 aa = aa + cij(jst)**2-2.0d0*cij(jst) 119 + r_noa(1,1,jst),r_nob(1,1,jst), 120 + r_ofa(1,1,jst),r_ofb(1,1,jst), 145 + r_noa(1,1,jst),r_nob(1,1,jst), 146 + r_ofa2(1,1,jst),r_ofb2(1,1,jst), 154 + r_ofa(1,1,jst),r_noa(1,1,jst),ov, 157 + r_ofb(1,1,jst),r_nob(1,1,jst),ov, 170 + r_noa(1,1,jst),r_nob(1,1,jst), [all …]
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H A D | wfn1_energy_num_doit.F | 642 r_olpa(is,it,jst) = On1(jst) 663 r_olma(is,it,jst) = On1(jst) 723 r_olpb(is,it,jst) = On1(jst) 741 r_olmb(is,it,jst) = On1(jst) 822 r_nlpa(im,in,jst) = On1(jst) 850 r_nlma(im,in,jst) = On1(jst) 906 r_nlpb(im,in,jst) = On1(jst) 930 r_nlmb(im,in,jst) = On1(jst) 954 En0(mst) = En0(mst) + dlambda_i(jst)*abs(On2(jst)) 1452 call dcopy(nbf*nbf,r_noa2(1,1,jst),1,r_noa(1,1,jst),1) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/ |
H A D | wfn1_orthogonalize.F | 94 call wfn1_ovlp_2_states(nea,nbf,r_ofa(1,1,jst),r_noa(1,1,jst), 97 call wfn1_ovlp_2_states(neb,nbf,r_ofb(1,1,jst),r_nob(1,1,jst), 106 aa = aa + cij(jst)**2-2.0d0*cij(jst) 119 + r_noa(1,1,jst),r_nob(1,1,jst), 120 + r_ofa(1,1,jst),r_ofb(1,1,jst), 145 + r_noa(1,1,jst),r_nob(1,1,jst), 146 + r_ofa2(1,1,jst),r_ofb2(1,1,jst), 154 + r_ofa(1,1,jst),r_noa(1,1,jst),ov, 157 + r_ofb(1,1,jst),r_nob(1,1,jst),ov, 170 + r_noa(1,1,jst),r_nob(1,1,jst), [all …]
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H A D | wfn1_energy_num_doit.F | 642 r_olpa(is,it,jst) = On1(jst) 663 r_olma(is,it,jst) = On1(jst) 723 r_olpb(is,it,jst) = On1(jst) 741 r_olmb(is,it,jst) = On1(jst) 822 r_nlpa(im,in,jst) = On1(jst) 850 r_nlma(im,in,jst) = On1(jst) 906 r_nlpb(im,in,jst) = On1(jst) 930 r_nlmb(im,in,jst) = On1(jst) 954 En0(mst) = En0(mst) + dlambda_i(jst)*abs(On2(jst)) 1452 call dcopy(nbf*nbf,r_noa2(1,1,jst),1,r_noa(1,1,jst),1) [all …]
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/dports/science/elk/elk-7.2.42/src/ |
H A D | drhomagk.f90 | 48 jst=idx(ist) 62 call drmk1(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & 66 call drmk01(npc,dwo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & 71 call drmk2(npc,wo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & 74 call drmk02(npc,dwo,wfmt(:,ias,1,jst),wfmt(:,ias,2,jst), & 80 call drmk3(npc,wo,wfmt(:,ias,1,jst),dwfmt(:,ias,1,jst),drhomt(:,ias)) 97 call drmk1(ngtot,wo,wfir(:,1,jst),wfir(:,2,jst),dwfir(:,1,jst), & 100 call drmk01(ngtot,dwo,wfir(:,1,jst),wfir(:,2,jst),drhoir,dmagir, & 105 call drmk2(ngtot,wo,wfir(:,1,jst),wfir(:,2,jst),dwfir(:,1,jst), & 108 call drmk02(ngtot,dwo,wfir(:,1,jst),wfir(:,2,jst),drhoir,dmagir) [all …]
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H A D | eveqnsv.f90 | 106 do jst=1,nstfv 201 do ist=1,jst 205 j=jst+nstfv 208 do ist=1,jst 236 do jst=1,nstfv 245 evecsv(ist,jst)=evecsv(ist,jst)+z1 277 do jst=1,nstfv 320 do ist=1,jst 324 j=jst+nstfv 326 do ist=1,jst [all …]
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H A D | oepresk.f90 | 66 do jst=1,nstsv 67 if (evalsv(jst,ik).gt.efermi) then 76 z1=conjg(vclcv(ic,ias,jst,ik)) 83 de=evalcr(ist,ias)-evalsv(jst,ik) 113 do jst=1,nstsv 114 if (evalsv(jst,ik).gt.efermi) then 118 wfir(:,2,ist),wfmt(:,:,1,jst),wfmt(:,:,2,jst),wfir(:,1,jst), & 119 wfir(:,2,jst),zfmt2,zfir2,zvfmt2,zvfir2) 123 wfmt(:,:,:,jst),wfir(:,:,jst),zfmt2,zfir2) 125 z1=conjg(vclvv(ist,jst,ik)) [all …]
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H A D | genvbmatk.f90 | 46 wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),wfmt2,wfmt2(:,2)) 49 call vbmk2(npc,vmt(:,ias),bmt(:,ias,1),wfmt(:,ias,1,jst), & 50 wfmt(:,ias,2,jst),wfmt2,wfmt2(:,2)) 53 do ist=1,jst 54 vbmat(ist,jst)=vbmat(ist,jst) & 78 wfir1(igfft(igpig(igp,jspn)),ispn)=wfgp(igp,ispn,jst) 98 do ist=1,jst 99 vbmat(ist,jst)=vbmat(ist,jst)+zdotc(ngp(jspn),wfgp(:,ispn,ist),1,z,1) 109 do jst=1,ist-1 110 vbmat(ist,jst)=conjg(vbmat(jst,ist))
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H A D | genvmatk.f90 | 44 wfmt1(1:npc)=vmt(1:npc,ias)*wfmt(1:npc,ias,ispn,jst) 46 do ist=1,jst 47 vmat(ist,jst)=vmat(ist,jst)+zdotc(npc,wfmt(:,ias,ispn,ist),1,wfmt1,1) 70 wfir(igfft(igpig(igp,jspn)))=wfgp(igp,ispn,jst) 80 do ist=1,jst 82 vmat(ist,jst)=vmat(ist,jst)+zdotc(ngp(jspn),wfgp(:,ispn,ist),1,z,1) 92 do jst=1,ist-1 93 vmat(ist,jst)=conjg(vmat(jst,ist))
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H A D | gensmatk.f90 | 29 do ist=1,jst 30 smat(1,1,ist,jst)=zdotc(nstfv,evecsv(1,ist),1,evecsv(1,jst),1) 31 smat(2,1,ist,jst)=zdotc(nstfv,evecsv(n,ist),1,evecsv(1,jst),1) 32 smat(1,2,ist,jst)=zdotc(nstfv,evecsv(1,ist),1,evecsv(n,jst),1) 33 smat(2,2,ist,jst)=zdotc(nstfv,evecsv(n,ist),1,evecsv(n,jst),1)
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H A D | genzvbmatk.f90 | 47 wfmt(:,ias,1,jst),wfmt(:,ias,2,jst),wfmt2,wfmt2(:,2)) 50 call zvbmk2(npc,zvmt(:,ias),zbmt(:,ias,1),wfmt(:,ias,1,jst), & 51 wfmt(:,ias,2,jst),wfmt2,wfmt2(:,2)) 55 vbmat(ist,jst)=vbmat(ist,jst) & 76 call zvbmk1(ngtot,zvir,zbir,zbir(:,2),zbir(:,3),wfir(:,1,jst), & 77 wfir(:,2,jst),wfir2,wfir2(:,2)) 80 call zvbmk2(ngtot,zvir,zbir,wfir(:,1,jst),wfir(:,2,jst),wfir2,wfir2(:,2)) 87 vbmat(ist,jst)=vbmat(ist,jst)+zdotc(ngp,wfgp(:,ispn,ist),1,z,1)
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/dports/net-p2p/go-ethereum/go-ethereum-1.10.14/eth/tracers/js/ |
H A D | tracer.go | 641 jst.reason = err 651 jst.vm.GetPropString(jst.stateObject, arg) 653 code := jst.vm.PcallProp(jst.tracerObject, len(args)) 668 jst.vm.Eval() 684 jst.env = env 723 jst.err = jst.reason 736 *jst.refundValue = uint(jst.env.StateDB.GetRefund()) 784 jst.err = jst.reason 811 jst.err = jst.reason 836 jst.vm.PutPropString(jst.stateObject, "ctx") [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/casa/ |
H A D | CASA.cc | 69 for (int jst=0; jst != nstates_; ++jst) { // <jst| in solve() local 72 set_rdm(jst, istate); in solve() 97 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 99 sist->at(jst) = sall_[ist]->at(jst); in solve() 101 set_rdm(jst, ist); in solve() 110 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 111 if (ist == jst) { in solve() 117 (*heff_)(jst, ist) = dot_product_transpose(sist, t2all_[jst]) + (*eref_)(jst, ist); in solve() 128 for (int jst = 0; jst != nstates_; ++jst) in solve() local 142 for (int jst = 0; jst != nstates_; ++jst) in solve() local [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/relcaspt2/ |
H A D | RelCASPT2.cc | 76 for (int jst=0; jst != nstates_; ++jst) { // <jst| in solve() local 79 set_rdm(jst, istate); in solve() 106 for (int jst = 0; jst != nstates_; ++jst) { // bra in solve() local 140 for (int jst=0; jst != nstates_; ++jst) { in solve() local 142 sist->at(jst) = sall_[ist]->at(jst); in solve() 153 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 154 if (ist == jst) { in solve() 160 … (*heff_)(jst, ist) = std::conj(dot_product_transpose(sist, t2all_[jst])) + (*eref_)(jst, ist); in solve() 173 for (int jst = 0; jst != nstates_; ++jst) in solve() local 187 for (int jst = 0; jst != nstates_; ++jst) in solve() local [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/relcasa/ |
H A D | RelCASA.cc | 80 for (int jst=0; jst != nstates_; ++jst) { // <jst| in solve() local 83 set_rdm(jst, istate); in solve() 108 for (int jst=0; jst != nstates_; ++jst) { in solve() local 110 sist->at(jst) = sall_[ist]->at(jst); in solve() 112 set_rdm(jst, ist); in solve() 121 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 122 if (ist == jst) { in solve() 128 … (*heff_)(jst, ist) = std::conj(dot_product_transpose(sist, t2all_[jst])) + (*eref_)(jst, ist); in solve() 139 for (int jst = 0; jst != nstates_; ++jst) in solve() local 153 for (int jst = 0; jst != nstates_; ++jst) in solve() local [all …]
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/dports/biology/seqan-apps/seqan-seqan-v2.4.0/include/seqan/journaled_string_tree/ |
H A D | journaled_string_tree_impl.h | 282 return jst._source; 290 return jst._source; 302 return jst._map; 310 return jst._map; 403 clear(jst); 427 return jst._dimension; 465 return jst._dimension; 511 return size(jst._map); 555 jst._dimension = 0; 556 reset(jst._source); [all …]
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/dports/biology/seqan/seqan-library-2.4.0/include/seqan/journaled_string_tree/ |
H A D | journaled_string_tree_impl.h | 282 return jst._source; 290 return jst._source; 302 return jst._map; 310 return jst._map; 403 clear(jst); 427 return jst._dimension; 465 return jst._dimension; 511 return size(jst._map); 555 jst._dimension = 0; 556 reset(jst._source); [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/mrci/ |
H A D | MRCI.cc | 70 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 71 set_rdm(jst, istate); in solve() 72 s = sall_[istate]->at(jst); in solve() 123 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 124 set_rdm(jst, ist); in solve() 143 for (int jst = 0; jst != nstates_; ++jst) { // bra sector in solve() local 144 set_rdm(jst, ist); in solve() 146 r = rtmp->at(jst); in solve() 161 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 162 set_rdm(jst, ist); in solve() [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/ |
H A D | smith_info.cc | 133 fci.compute_rdm12(ist, jst); in rdm12() 134 r1 = fci.rdm1(ist, jst); in rdm12() 135 r2 = fci.rdm2(ist, jst); in rdm12() 150 fci.compute_rdm12(ist, jst); in rdm34() 151 tie(r3, r4) = fci.rdm34(ist, jst); in rdm34() 166 fci.compute_rdm12(ist, jst); in rdm34f() 167 tie(r3, r4f) = fci.rdm34f(ist, jst, fock); in rdm34f() 196 rdm1 = fci.rdm1(ist, jst); in rdm12() 197 rdm2 = fci.rdm2(ist, jst); in rdm12() 262 rdm3 = fci.rdm3(ist, jst); in rdm34() [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/relmrci/ |
H A D | RelMRCI.cc | 74 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 75 set_rdm(jst, istate); in solve() 76 s = sall_[istate]->at(jst); in solve() 127 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 128 set_rdm(jst, ist); in solve() 147 for (int jst = 0; jst != nstates_; ++jst) { // bra sector in solve() local 148 set_rdm(jst, ist); in solve() 150 r = rtmp->at(jst); in solve() 165 for (int jst = 0; jst != nstates_; ++jst) { in solve() local 166 set_rdm(jst, ist); in solve() [all …]
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