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Searched refs:rdm2 (Results 1 – 25 of 67) sorted by relevance

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/dports/science/bagel/bagel-1.2.2/src/asd/
H A Dasd_rdm.cc41 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 …]
H A Dasd_compute_rdm.hpp131 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()
H A Dasd_ras.cc105 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()
H A Dasd_cas.cc222 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Drdm.py38 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 …]
H A Dfci_slow.py202 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
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/
H A Dtest_rdm.py30 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 …]
/dports/science/bagel/bagel-1.2.2/src/smith/
H A Ddenom.cc148 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 …]
H A Dsmith_info.cc135 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()
/dports/science/bagel/bagel-1.2.2/src/df/
H A Dreldffull.cc229 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/mcscf/
H A Dfci_rdm.c170 &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 …]
H A Dfci_4pdm.c196 &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 …]
H A Dnevpt_contract.c38 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()
/dports/science/bagel/bagel-1.2.2/src/ci/fci/
H A Dfci_rdm_alpha.cc53 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()
H A Ddistfci_rdm.cc73 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()
H A Dfci_base.h137 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
H A Dfci_rdm.cc91 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 …]
/dports/science/py-OpenFermion/OpenFermion-1.3.0/src/openfermion/ops/representations/
H A Dinteraction_rdm_test.py70 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)]))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/
H A Dtest_ucisd.py101 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 …]
/dports/science/bagel/bagel-1.2.2/src/wfn/
H A Drelreference.cc160 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/test/
H A Dtest_ccsd.py136 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Daddons.py747 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 …]
/dports/science/bagel/bagel-1.2.2/src/multi/casscf/
H A Dcasgrad.cc156 …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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/
H A Dwfn1_test_rdms.F207 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/
H A Dwfn1_test_rdms.F207 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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