/dports/science/bagel/bagel-1.2.2/src/asd/ |
H A D | asd_rdm.cc | 41 shared_ptr<RDM<2>> rdm2; in compute_rdm12_dimer() local 44 rdm2_[i] = rdm2; in compute_rdm12_dimer() 65 if (r2) *rdm2 += *r2; in compute_rdm12_dimer() 75 if (r2) *rdm2 += *r2; in compute_rdm12_dimer() 80 symmetrize_rdm12(rdm1, rdm2); in compute_rdm12_dimer() 82 return make_tuple(rdm1, rdm2); in compute_rdm12_dimer() 586 auto view = btas::make_view(rdm2->range().slice(low,up), rdm2->storage()); //d_AAAA sector of d in print_energy_info() 601 auto view = btas::make_view(rdm2->range().slice(low,up), rdm2->storage()); //d_BBBB sector of d in print_energy_info() 982 assert(fabs(rdm2->element(i,j,k,l) - rdm2->element(k,l,i,j)) < 1.0e-10); in symmetrize_rdm12() 983 assert(fabs(rdm2->element(i,j,k,l) - rdm2->element(j,i,l,k)) < 1.0e-10); in symmetrize_rdm12() [all …]
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H A D | asd_compute_rdm.hpp | 131 std::shared_ptr<RDM<2>> rdm2; in compute_rdm12_monomer() local 136 std::tie(rdm1, rdm2) = compute_rdm12_monomer(dket, j); in compute_rdm12_monomer() 138 rdm2A[kst]->ax_plus_y(1.0, rdm2); in compute_rdm12_monomer() 145 std::tie(rdm1, rdm2) = compute_rdm12_monomer(dket, i); in compute_rdm12_monomer() 147 rdm2B[kst]->ax_plus_y(1.0, rdm2); in compute_rdm12_monomer() 175 auto rdm2 = std::make_shared<RDM<2>>(nactA+nactB); in compute_rdm12_monomer() local 179 auto outv = make_rwview(rdm2->range().slice(low,up), rdm2->storage()); in compute_rdm12_monomer() 185 auto outv = make_rwview(rdm2->range().slice(low,up), rdm2->storage()); in compute_rdm12_monomer() 191 *rdm2_[istate] += *rdm2; in compute_rdm12_monomer()
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H A D | asd_ras.cc | 105 auto rdm2 = make_shared<RDM<2>>(norb); in compute_rdm12_last_step() local 107 auto rdmt = rdm2->clone(); in compute_rdm12_last_step() 117 sort_indices<2,3,0,1, 0,1, 1,1>(rdmt->data(), rdm2->data(), norb, norb, norb, norb); in compute_rdm12_last_step() 124 rdm2->element(j,k,k,i) -= rdm1->element(j,i); in compute_rdm12_last_step() 131 if (kl > ij) rdm2->element(i,j,k,l) = rdm2->element(k,l,i,j); in compute_rdm12_last_step() 134 return tie(rdm1, rdm2); in compute_rdm12_last_step()
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H A D | asd_cas.cc | 222 auto rdm2 = make_shared<RDM<2>>(norb); in compute_rdm12_last_step() local 223 …, ij, ij, nri, 1.0, dbra->data(0)->data(), nri, dbra->data(0)->data(), nri, 0.0, rdm2->data(), ij); in compute_rdm12_last_step() 230 copy_n(rdm2->element_ptr(0,0,k,i), norb*norb, buf.get()); in compute_rdm12_last_step() 231 blas::transpose(buf.get(), norb, norb, rdm2->element_ptr(0,0,k,i)); in compute_rdm12_last_step() 240 rdm2->element(j,k,k,i) -= rdm1->element(j,i); in compute_rdm12_last_step() 242 return tie(rdm1, rdm2); in compute_rdm12_last_step()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | rdm.py | 38 rdm2 = rdm2.copy() 40 rdm2[:,k,k,:] -= rdm1.T 44 rdm2 = lib.transpose_sum(rdm2.reshape(nmo*nmo,-1), inplace=True) * .5 151 return rdm1.T, rdm2 182 rdm2 = numpy.empty((norb,)*4) 196 return rdm1.T, rdm2, rdm3 251 rdm2 = numpy.empty((norb,)*4) 324 rdm1, rdm2 = reorder_rdm(rdm1, rdm2, inplace) 329 rdm3[:,q,q,:,:,:] -= rdm2 334 return rdm1, rdm2, rdm3 [all …]
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H A D | fci_slow.py | 202 rdm2 = numpy.zeros((norb,norb,norb,norb)) 214 rdm2 += numpy.einsum('mij,mkl->jikl', t1, t1) 215 return reorder_rdm(rdm1, rdm2) 218 def reorder_rdm(rdm1, rdm2, inplace=True): argument 225 rdm2 = rdm2.reshape(nmo,nmo,nmo,nmo) 227 rdm2 = rdm2.copy().reshape(nmo,nmo,nmo,nmo) 229 rdm2[:,k,k,:] -= rdm1 230 return rdm1, rdm2
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/ |
H A D | test_rdm.py | 30 rdm1, rdm2 = fci.direct_spin1.make_rdm12(ci0, norb, nelec) variable 33 global ci0, rdm1, rdm2 34 del ci0, rdm1, rdm2 94 self.assertTrue(numpy.allclose(rdm2,dm2)) 215 rdm1, rdm2 = fci.rdm.reorder_rdm(rdm1, rdm2, inplace) 222 rdm3[p,q,q,s] += -rdm2[p,s] 224 rdm3[p,q,:,:,q,u] += -rdm2[p,u] 226 rdm3[p,q,:,s,s,:] += -rdm2[p,q] 230 return rdm1, rdm2, rdm3 235 rdm1, rdm2, rdm3 = fci.rdm.reorder_dm123(rdm1, rdm2, rdm3, inplace) [all …]
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/dports/science/bagel/bagel-1.2.2/src/smith/ |
H A D | denom.cc | 148 auto rdm2v = group(group(*rdm2, 2,4),0,2); in append() 169 shared_ptr<RDM<2,DataType>> ovl = rdm2->clone(); in append() 202 shared_ptr<RDM<2,DataType>> shalf = rdm2->clone(); in append() 267 RDM<2,DataType> ovl1 = *rdm2; in append() 268 RDM<2,DataType> ovl4 = *rdm2; in append() 369 shared_ptr<RDM<2,DataType>> frdm3 = rdm2->clone(); in append() 424 shared_ptr<RDM<2,DataType>> frdm3 = rdm2->clone(); in append() 430 auto rdm2v = group(group(*rdm2,2,4),0,2); in append() 434 shared_ptr<RDM<2,DataType>> grdm2 = rdm2->clone(); in append() 435 shared_ptr<RDM<2,DataType>> grdm2t = rdm2->clone(); in append() [all …]
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H A D | smith_info.cc | 135 r2 = fci.rdm2(ist, jst); in rdm12() 194 shared_ptr<const Kramers<4,ZRDM<2>>> rdm2; in rdm12() local 197 rdm2 = fci.rdm2(ist, jst); in rdm12() 200 rdm2 = fci.read_external_rdm2(ist, jst, external_rdm_); in rdm12() 202 return make_tuple(rdm1, rdm2); in rdm12()
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/dports/science/bagel/bagel-1.2.2/src/df/ |
H A D | reldffull.cc | 229 shared_ptr<RelDFFull> RelDFFull::apply_2rdm(shared_ptr<const ZMatrix> rdm2) const { in apply_2rdm() 231 assert(nocc == nocc2() && nocc*nocc == rdm2->ndim() && rdm2->ndim() == rdm2->mdim()); in apply_2rdm() 232 shared_ptr<Matrix> rrdm = rdm2->get_real_part(); in apply_2rdm() 233 shared_ptr<Matrix> irdm = rdm2->get_imag_part(); in apply_2rdm() 247 shared_ptr<RelDFFull> RelDFFull::apply_2rdm(shared_ptr<const ZRDM<2>> rdm2) const { in apply_2rdm() 248 shared_ptr<const RDM<2>> rrdm = rdm2->get_real_part(); in apply_2rdm() 249 shared_ptr<const RDM<2>> irdm = rdm2->get_imag_part(); in apply_2rdm() 292 shared_ptr<ListRelDFFull> ListRelDFFull::apply_2rdm(shared_ptr<const ZRDM<2>> rdm2) const { in apply_2rdm() 296 out->push_back(i->apply_2rdm(rdm2)); in apply_2rdm() 303 assert(norb == data_.front()->nocc2() && norb*norb == rdm2->ndim() && norb*norb == rdm2->mdim()); in apply_2rdm() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/mcscf/ |
H A D | fci_rdm.c | 170 &beta, rdm2+m*nnorb+m, &nnorb); in tril_particle_symm() 175 &beta, rdm2+m*nnorb+m, &nnorb); in tril_particle_symm() 223 NPdset0(rdm2, nnorb*nnorb); in FCIrdm12_drv() 249 rdm2[i] += pdm2[i]; in FCIrdm12_drv() 266 rdm2[j*nnorb+i] = rdm2[i*nnorb+j]; in FCIrdm12_drv() 269 _transpose_jikl(rdm2, norb); in FCIrdm12_drv() 289 _transpose_jikl(rdm2, norb); in FCIrdm12_drv() 324 &D1, rdm2, &nnorb); in FCIrdm12kern_sf() 385 &D1, rdm2, &nnorb); in FCIrdm12kern_spin0() 471 &D1, rdm2, &nnorb); in FCIrdm12kern_a() [all …]
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H A D | fci_4pdm.c | 196 &D1, rdm2+m*nnorb, &nnorb); in tril2pdm_particle_symm() 201 &D1, rdm2+m*nnorb, &nnorb); in tril2pdm_particle_symm() 204 static void make_rdm12_sf(double *rdm1, double *rdm2, in make_rdm12_sf() argument 230 &D1, rdm2, &nnorb); in make_rdm12_sf() 238 static void make_rdm12_spin0(double *rdm1, double *rdm2, in make_rdm12_spin0() argument 270 &D1, rdm2, &nnorb); in make_rdm12_spin0() 339 make_rdm12_sf(rdm1, rdm2, bra, ket, t1bra, t1ket, in FCI4pdm_kern_sf() 450 NPdset0(rdm2, n4); in FCIrdm4_drv() 457 (*kernel)(rdm1, rdm2, rdm3, rdm4, in FCIrdm4_drv() 614 NPdset0(rdm2, n4); in FCIrdm3_drv() [all …]
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H A D | nevpt_contract.c | 38 static void tril2pdm_particle_symm(double *rdm2, double *tbra, double *tket, in tril2pdm_particle_symm() argument 48 &D1, tket, &nnorb, tbra, &nnorb, &D1, rdm2, &nnorb); in tril2pdm_particle_symm() 176 double *rdm2, double *rdm3, double *eri, double *ci0, in NEVPTkern_sf() argument 228 &D1, rdm2, &nnorb); in NEVPTkern_sf() 237 double *rdm2, double *rdm3, double *eri, double *ci0, in NEVPTcontract() argument 267 cp1 = rdm2 + (i*norb+j) * nnorb; in NEVPTcontract()
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/dports/science/bagel/bagel-1.2.2/src/ci/fci/ |
H A D | fci_rdm_alpha.cc | 53 shared_ptr<RDM<2>> rdm2; in rdm12_alpha() local 54 tie(rdm1,rdm2) = compute_rdm12_last_step(dbra, dket, cbra); in rdm12_alpha() 57 return tie(rdm1, rdm2); in rdm12_alpha() 63 shared_ptr<const RDM<2>> rdm2; in rdm34_alpha() local 64 tie(rdm1, rdm2) = rdm12_alpha(ist, jst); in rdm34_alpha() 128 …blas::ax_plus_y_n(-1.0, rdm2->element_ptr(0, i2, i1, i0), norb_, rdm3->element_ptr(0, i3, i3, i2, … in rdm34_alpha() 130 rdm3->element(i4, i1, i3, i2, i1, i0) -= rdm2->element(i3, i2, i4, i0); in rdm34_alpha() 147 … blas::ax_plus_y_n(-1.0, rdm2->element_ptr(0,k,b,l), norb_, rdm4->element_ptr(0,i,b,j,i,k,j,l)); in rdm34_alpha() 149 rdm4->element(d,i,b,j,j,k,i,l) -= rdm2->element(b,k,d,l); in rdm34_alpha()
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H A D | distfci_rdm.cc | 73 shared_ptr<RDM<2>> rdm2; in compute_rdm12() local 74 tie(rdm1, rdm2) = compute_rdm12_from_civec(ccbra, ccket); in compute_rdm12() 78 rdm2_->emplace(ist, jst, rdm2); in compute_rdm12() 168 auto rdm2 = make_shared<RDM<2>>(norb_); in compute_rdm12_last_step() local 185 auto rdm2t = group(group(*rdm2, 2,4), 0,2); in compute_rdm12_last_step() 190 rdm2->allreduce(); in compute_rdm12_last_step() 197 copy_n(&rdm2->element(0,0,k,i), norb_*norb_, buf.get()); in compute_rdm12_last_step() 198 blas::transpose(buf.get(), norb_, norb_, rdm2->element_ptr(0,0,k,i)); in compute_rdm12_last_step() 207 rdm2->element(j,k,k,i) -= rdm1->element(j,i); in compute_rdm12_last_step() 209 return tie(rdm1, rdm2); in compute_rdm12_last_step()
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H A D | fci_base.h | 137 std::shared_ptr<VecRDM<2>> rdm2() { return rdm2_; } in rdm2() function 139 std::shared_ptr<RDM<2>> rdm2(const int i) { return rdm2(i, i); } in rdm2() function 141 std::shared_ptr<RDM<2>> rdm2(const int i, const int j) { return rdm2_->at(i, j); } in rdm2() function 143 std::shared_ptr<const RDM<2>> rdm2(const int i) const { return rdm2(i, i); } in rdm2() function 145 std::shared_ptr<const RDM<2>> rdm2(const int i, const int j) const { return rdm2_->at(i, j); } in rdm2() function
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H A D | fci_rdm.cc | 91 shared_ptr<RDM<2>> rdm2; in compute_rdm12() local 92 tie(rdm1, rdm2) = compute_rdm12_from_civec(ccbra, ccket); in compute_rdm12() 96 rdm2_->emplace(ist, jst, rdm2); in compute_rdm12() 132 auto rdm2 = make_shared<RDM<2>>(norb_); in compute_rdm12_last_step() local 142 auto rdm2t = group(group(*rdm2, 2,4), 0,2); in compute_rdm12_last_step() 151 copy_n(&rdm2->element(0,0,k,i), norb_*norb_, buf.get()); in compute_rdm12_last_step() 161 rdm2->element(j,k,k,i) -= rdm1->element(j,i); in compute_rdm12_last_step() 163 return tie(rdm1, rdm2); in compute_rdm12_last_step() 176 auto rdm2 = make_shared<RDM<2>>(norb_); in compute_rdm12_av_from_dvec() local 185 rdm2->ax_plus_y(weight_[i], r2); in compute_rdm12_av_from_dvec() [all …]
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/dports/science/py-OpenFermion/OpenFermion-1.3.0/src/openfermion/ops/representations/ |
H A D | interaction_rdm_test.py | 70 rdm2 = self.rdm + self.rdm 72 numpy.array_equal(rdm2.one_body_tensor, 73 rdm2.n_body_tensors[(1, 0)])) 75 numpy.array_equal(rdm2.two_body_tensor, 76 rdm2.n_body_tensors[(1, 1, 0, 0)]))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/ |
H A D | test_ucisd.py | 101 self.assertAlmostEqual(abs(dm2ref[0] - rdm2[0]).max(), 0, 5) 102 self.assertAlmostEqual(abs(dm2ref[1] - rdm2[1]).max(), 0, 5) 103 self.assertAlmostEqual(abs(dm2ref[2] - rdm2[2]).max(), 0, 5) 188 rdm2 = myci.make_rdm2(civec) 191 self.assertAlmostEqual(abs(rdm2[0]-ref2[0]).max(), 0, 6) 192 self.assertAlmostEqual(abs(rdm2[1]-ref2[1]).max(), 0, 6) 193 self.assertAlmostEqual(abs(rdm2[2]-ref2[2]).max(), 0, 6) 195 dm1a = numpy.einsum('ijkk->ji', rdm2[0]) / (mol.nelectron-1) 211 numpy.einsum('ijkl,ijkl', eri_aa, rdm2[0]) * .5 + 212 numpy.einsum('ijkl,ijkl', eri_ab, rdm2[1]) + [all …]
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/dports/science/bagel/bagel-1.2.2/src/wfn/ |
H A D | relreference.cc | 160 shared_ptr<const Kramers<4,ZRDM<2>>> RelReference::rdm2(const int ist, const int jst) const { in rdm2() function in RelReference 163 return fci.rdm2(ist, jst); in rdm2() 226 vector<shared_ptr<Kramers<4,ZRDM<2>>>> rdm2; in extract_average_rdm() local 228 rdm2.resize(rdm_state.size()); in extract_average_rdm() 244 rdm2[index] = fci.rdm2(istate, istate); in extract_average_rdm() 247 rdm2[index]->emplace_perm({{0,3,2,1}},-1); in extract_average_rdm() 248 rdm2[index]->emplace_perm({{2,3,0,1}}, 1); in extract_average_rdm() 249 rdm2[index]->emplace_perm({{2,1,0,3}},-1); in extract_average_rdm() 258 for (auto& i : *rdm2[index]) in extract_average_rdm() 268 rdm2_av = rdm2.front(); in extract_average_rdm()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/ |
H A D | test_ccsd.py | 136 rdm2 = ccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff) 138 self.assertAlmostEqual(abs(ref-rdm2).max(), 0, 10) 140 self.assertAlmostEqual(lib.finger(rdm2), -0.32532303057849454, 6) 182 rdm2 = uccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff) 183 self.assertAlmostEqual(abs(ref[0]-rdm2[0]).max(), 0, 10) 184 self.assertAlmostEqual(abs(ref[1]-rdm2[1]).max(), 0, 10) 188 self.assertAlmostEqual(lib.finger(rdm2[0]), -1.6247203743431637, 7) 189 self.assertAlmostEqual(lib.finger(rdm2[1]), -0.44062825991527471, 7)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | addons.py | 747 rdm2 = numpy.dot(mo_coeff, rdm2.reshape(nmo,-1)) 748 rdm2 = numpy.dot(rdm2.reshape(-1,nmo), mo_coeff.T) 749 rdm2 = rdm2.reshape(nmo,nmo,nmo,nmo).transpose(2,3,0,1) 750 rdm2 = numpy.dot(mo_coeff, rdm2.reshape(nmo,-1)) 751 rdm2 = numpy.dot(rdm2.reshape(-1,nmo), mo_coeff.T) 942 rdm2 = [] 947 return rdm1, rdm2 952 rdm2 = numpy.einsum ('r,rpqst->pqst', self.weights, rdm2) 953 return rdm1, rdm2 1337 rdm2 = [] [all …]
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/dports/science/bagel/bagel-1.2.2/src/multi/casscf/ |
H A D | casgrad.cc | 156 …shared_ptr<const DFFullDist> qijd = qij->apply_2rdm(*ref_->rdm2(0), *ref_->rdm1(0), nclosed, nact); in compute() 174 shared_ptr<const RDM<2>> rdm2; in compute() local 183 rdm2 = make_shared<RDM<2>>(*rdm2_1 - *rdm2_2); in compute() 185 tie(rdm1, rdm2) = ref_->rdm12(jstate, istate); in compute() 187 tie(rdm1, rdm2) = ref_->rdm12(istate, istate); in compute() 229 shared_ptr<const DFFullDist> fulld = full->apply_2rdm_tran(*rdm2, *rdm1, nclosed, nact); in compute() 233 …shared_ptr<const DFFullDist> fulld = full->apply_2rdm(*ref_->rdm2(istate), *ref_->rdm1(istate), nc… in compute() 323 RDM<2> D(*rdm2+*zrdm2); in compute()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/ |
H A D | wfn1_test_rdms.F | 207 subroutine wfn1_test_rdms_permute(nbf,rdm1,rdm2,tol) argument 216 double precision, intent(in) :: rdm2(nbf,nbf,nbf,nbf) 246 gaa(ia,ib,ic,id) = rdm2(ia,ic,ib,id) 268 if(abs(rdm2(ia,ib,ic,id)+(-1)*rdm2(ib,ia,id,ic)).gt.tol) 274 if(abs(rdm2(ia,ib,ic,id)+(-1)*rdm2(ic,id,ia,ib)).gt.tol)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/ |
H A D | wfn1_test_rdms.F | 207 subroutine wfn1_test_rdms_permute(nbf,rdm1,rdm2,tol) argument 216 double precision, intent(in) :: rdm2(nbf,nbf,nbf,nbf) 246 gaa(ia,ib,ic,id) = rdm2(ia,ic,ib,id) 268 if(abs(rdm2(ia,ib,ic,id)+(-1)*rdm2(ib,ia,id,ic)).gt.tol) 274 if(abs(rdm2(ia,ib,ic,id)+(-1)*rdm2(ic,id,ia,ib)).gt.tol)
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