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/dports/science/bagel/bagel-1.2.2/src/smith/caspt2/
H A DCASPT2.cc112 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 …]
H A DMSCASPT2.cc96 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 …]
/dports/biology/seqan-apps/seqan-seqan-v2.4.0/tests/journaled_string_tree/
H A Dtest_journaled_string_tree.h55 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 …]
H A Dtest_journaled_string_tree_traverser.h67 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 …]
H A Dtest_journaled_string_tree_mock.h114 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/
H A Dwfn1_orthogonalize.F94 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 …]
H A Dwfn1_energy_num_doit.F642 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/
H A Dwfn1_orthogonalize.F94 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 …]
H A Dwfn1_energy_num_doit.F642 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 …]
/dports/science/elk/elk-7.2.42/src/
H A Ddrhomagk.f9048 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 …]
H A Deveqnsv.f90106 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 …]
H A Doepresk.f9066 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 …]
H A Dgenvbmatk.f9046 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))
H A Dgenvmatk.f9044 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))
H A Dgensmatk.f9029 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)
H A Dgenzvbmatk.f9047 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)
/dports/net-p2p/go-ethereum/go-ethereum-1.10.14/eth/tracers/js/
H A Dtracer.go641 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/casa/
H A DCASA.cc69 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/relcaspt2/
H A DRelCASPT2.cc76 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/relcasa/
H A DRelCASA.cc80 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 …]
/dports/biology/seqan-apps/seqan-seqan-v2.4.0/include/seqan/journaled_string_tree/
H A Djournaled_string_tree_impl.h282 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 …]
/dports/biology/seqan/seqan-library-2.4.0/include/seqan/journaled_string_tree/
H A Djournaled_string_tree_impl.h282 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/mrci/
H A DMRCI.cc70 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/
H A Dsmith_info.cc133 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/relmrci/
H A DRelMRCI.cc74 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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