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/dports/science/bagel/bagel-1.2.2/src/ci/fci/
H A Dmodelci.cc38 shared_ptr<const MOFile> jop_; member in bagel::CIHamTask
44 return jop_->mo2e(i,j,k,l); in mo2e()
77 out += jop_->mo2e(*j,*j,*i,*i) - jop_->mo2e(*j,*i,*j,*i); in matrix_element_impl()
79 out += jop_->mo2e(*j,*j,*i,*i); in matrix_element_impl()
84 out += jop_->mo2e(*j,*j,*i,*i) - jop_->mo2e(*j,*i,*j,*i); in matrix_element_impl()
100 out += nj * signij * jop_->mo2e(i, j, k, k); in matrix_element_impl()
117 out += signij * signkl * jop_->mo2e(i,j,k,l); in matrix_element_impl()
139 : CITask(b, jop->nocc(), c1, d1, c2, d2), jop_(jop), mo1e_(mo1e) {} in CIHamTask()
149 if (jop_->hz()) mo1e = jop_->mo1e(); in CIHamiltonian()
151 shared_ptr<CSymMatrix> tmp = jop_->mo1e()->copy(); in CIHamiltonian()
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H A Dharrison_denom.cc48 (*jop)(j, i) = (*jop)(i, j) = 0.5*jop_->mo2e_hz(j, i, j, i); in const_denom()
49 (*kop)(j, i) = (*kop)(i, j) = 0.5*jop_->mo2e_hz(j, i, i, j); in const_denom()
51 (*h)(i) = jop_->mo1e(i,i); in const_denom()
72 jop_ = make_shared<Jop>(ref_, ncore_, ncore_+norb_, c, store_half_ints_, "HZ"); in update()
H A Dknowles_denom.cc46 jop[i*norb_+j] = jop[j*norb_+i] = 0.5*jop_->mo2e_kh(j, j, i, i); in const_denom()
51 kop[i*norb_+j] = kop[j*norb_+i] = 0.5*jop_->mo2e_kh(j, i, j, i); in const_denom()
83 *iter += (jop_->mo1e(i,i) + fk[i]) * niab - kop[i+norb_*i] * 0.5 * (Ni - niab*niab); in const_denom()
94 jop_ = make_shared<Jop>(ref_, ncore_, ncore_+norb_, c, store_half_ints_, "KH"); in update()
H A Dhzdenomtask.h40 const std::shared_ptr<const Matrix> jop_; variable
47 : out_(o), a_(a), det_(det), jop_(j), kop_(k), h_(diag) { } in HZDenomTask()
69 *iter += (*jop_)(j, i) * 2.0 * addj - (*kop_)(j, i) * (F*Ni*Nj + addj); in compute()
H A Dfci_io.cc39 cout << "Number of AO basis functions: " << jop_->coeff()->ndim() << endl; in dump_ints()
40 cout << "Number of MO basis functions to dump: " << jop_->coeff()->mdim() << endl; in dump_ints()
62 const double val = jop_->mo2e(k2, k, j2, j); in dump_ints()
73 const double val = jop_->mo1e(min(k,j), max(k,j)); in dump_ints()
77 fs << jop_->core_energy() + geom_->nuclear_repulsion() << " 0 0 0 0" << endl; in dump_ints()
H A Ddistfci.cc170 shared_ptr<Matrix> hamiltonian = make_shared<CIHamiltonian>(basis, jop_); in model_guess()
175 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in model_guess()
324 jop_ = make_shared<Jop>(ref_, ncore_, ncore_+norb_, c, store_half_ints_, "HZ"); in update()
343 (*jop)(i,j) = (*jop)(j,i) = 0.5*jop_->mo2e_hz(i, j, i, j); in const_denom()
344 (*kop)(i,j) = (*kop)(j,i) = 0.5*jop_->mo2e_hz(i, j, j, i); in const_denom()
346 (*h)(i) = jop_->mo1e(i,i); in const_denom()
382 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in compute()
398 vector<shared_ptr<DistCivec>> sigma = form_sigma(cc, jop_, conv); in compute()
H A Dfci_base.h59 std::shared_ptr<MOFile> jop_; variable
101 double core_energy() const { return jop_->core_energy(); } in core_energy()
107 std::shared_ptr<const MOFile> jop() const { return jop_; } in jop()
H A Dfci_base.cc35 jop_->update_1ext_ints(trans); in rotate_rdms()
H A Dfci.cc184 shared_ptr<Matrix> hamiltonian = make_shared<CIHamiltonian>(basis, jop_); in model_guess()
189 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in model_guess()
318 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in compute()
329 shared_ptr<Dvec> sigma = form_sigma(cc_, jop_, conv); in compute()
H A Dmodelci.h39 std::shared_ptr<const MOFile> jop_; variable
/dports/science/bagel/bagel-1.2.2/src/ci/zfci/
H A Dzharrison_denom.cc39 jop->element(j, i) = 0.25*jop_->mo2e("0000", j, i, j, i).real() in const_denom()
40 + 0.25*jop_->mo2e("1111", j, i, j, i).real(); in const_denom()
41 kop->element(j, i) = 0.25*jop_->mo2e("0000", j, i, i, j).real() in const_denom()
42 + 0.25*jop_->mo2e("1111", j, i, i, j).real(); in const_denom()
44 (*h)(i) = 0.5*jop_->mo1e("00", i,i).real() in const_denom()
45 + 0.5*jop_->mo1e("11", i,i).real(); in const_denom()
H A Dzharrison_io.cc40 …cout << "Number of AO basis functions: " << jop_->coeff()->ndim() << endl; // ndim is length of fi… in dump_ints()
41 …cout << "Number of MO basis functions to dump: " << jop_->coeff()->mdim()/2 << endl; //mdim for le… in dump_ints()
58 if (!jop_->mo2e()->exist(i)) continue; in dump_ints()
60 shared_ptr<const ZMatrix> tmp = jop_->mo2e(i); in dump_ints()
83 if (!jop_->mo1e()->exist(i)) continue; in dump_ints()
85 shared_ptr<const ZMatrix> tmp = jop_->mo1e(i); in dump_ints()
97 …fs << "(" << jop_->core_energy() + geom_->nuclear_repulsion() << ",0.0)" << " 0 0 0 0" <<… in dump_ints()
H A Drelfci.cc68 …auto rout = make_shared<RelReference>(geom_, jop_->coeff()->striped_format(), 0.0, rr->nneg(), rr-… in dump_integrals_and_exit()
100 …jop_ = make_shared<RelJop>(geom_, ncore_*2, (ncore_+norb_)*2, coeff, gaunt_, breit_, store_half_in… in update()
H A Dzharrison.h68 std::shared_ptr<ZMOFile> jop_; variable
109 std::shared_ptr<const ZCoeff_Block> coeff = jop_->coeff(); in save()
189 double core_energy() const { return jop_->core_energy(); } in core_energy()
198 std::shared_ptr<const ZMOFile> jop() const { return jop_; } in jop()
/dports/science/bagel/bagel-1.2.2/src/ci/ras/
H A Drasci_denom.cc53 *iter += jop_[j+norb*i] * 2.0 * addj - kop_[j+norb*i] * (F*Ni*Nj + addj); in compute()
69 jop[i*norb_+j] = jop[j*norb_+i] = 0.5*jop_->mo2e_hz(j, i, j, i); in const_denom()
70 kop[i*norb_+j] = kop[j*norb_+i] = 0.5*jop_->mo2e_hz(j, i, i, j); in const_denom()
72 h[i] = jop_->mo1e(i,i); in const_denom()
101 jop_ = make_shared<Jop>(ref_, ncore_, ncore_+norb_, c, /*store*/false, "HZ"); in update()
H A Ddenomtask.h35 const double* const jop_; member
40 data_(o), abit_(ia), stringb_(sb), jop_(j), kop_(k), h_(h) {} in DenomTask()
H A Drasci.h80 std::shared_ptr<MOFile> jop_; variable
126 double core_energy() const { return jop_->core_energy(); } in core_energy()
163 std::shared_ptr<const MOFile> jop() const { return jop_; } in jop()
H A Drasci.cc146 shared_ptr<Matrix> hamiltonian = make_shared<CIHamiltonian>(basis, jop_); in model_guess()
151 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in model_guess()
274 const double nuc_core = geom_->nuclear_repulsion() + jop_->core_energy(); in compute()
291 shared_ptr<RASDvec> sigma = form_sigma(cc_, jop_, conv); in compute()
/dports/science/bagel/bagel-1.2.2/src/asd/
H A Dasd_base.cc150 auto out = compute_intra(subspace, jop_, core); in compute_diagonal_block()
222 shared_ptr<const Matrix> Jmatrix = jop_->coulomb_matrix<0,1,0,1>(); in compute_inter_2e()
223 shared_ptr<const Matrix> Kmatrix = jop_->coulomb_matrix<0,1,1,0>(); in compute_inter_2e()
246 shared_ptr<const Matrix> Fmatrix = jop_->cross_mo1e(); in compute_aET()
257 shared_ptr<const Matrix> Jmatrix = jop_->coulomb_matrix<0,1,1,1>(); in compute_aET()
268 shared_ptr<const Matrix> Jmatrix = jop_->coulomb_matrix<0,0,1,0>(); in compute_aET()
295 shared_ptr<const Matrix> Fmatrix = jop_->cross_mo1e(); in compute_bET()
344 shared_ptr<const Matrix> Kmatrix = jop_->coulomb_matrix<0,1,1,0>(); in compute_abFlip()
362 shared_ptr<const Matrix> Jmatrix = jop_->coulomb_matrix<0,0,1,1>(); in compute_abET()
379 shared_ptr<const Matrix> Jmatrix = jop_->coulomb_matrix<0,0,1,1>(); in compute_aaET()
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H A Dasd_rdm.cc534 shared_ptr<const Matrix> ha = jop_->monomer_jop<0>()->mo1e()->matrix(); //h_AA in print_energy_info()
535 shared_ptr<const Matrix> hb = jop_->monomer_jop<1>()->mo1e()->matrix(); //h_BB in print_energy_info()
537 shared_ptr<const Matrix> hc = jop_->cross_mo1e(); //h_AB in print_energy_info()
580 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<0,0,0,0>(); in print_energy_info()
595 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<1,1,1,1>(); in print_energy_info()
609 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<0,0,0,1>(); // <pq|rs'> in (pqr,s') format in print_energy_info()
623 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<0,1,0,0>(); // <pq'|rs> in (prs,q') format in print_energy_info()
637 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<0,0,1,0>(); // <pq|r's> in (pqs,r') format in print_energy_info()
651 shared_ptr<const Matrix> pint2 = jop_->coulomb_matrix<1,0,0,0>(); // <p'q|rs> in (qrs,p') format in print_energy_info()
807 const double etot = dimer_->sref()->geom()->nuclear_repulsion() + jop_->core_energy() + e1 + e2; in print_energy_info()
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/dports/science/bagel/bagel-1.2.2/src/asd/dmrg/
H A Dproduct_modelci.cc58 out += jop_->mo2e(*j,*j,*i,*i) - jop_->mo2e(*j,*i,*j,*i); in compute_pure_ras()
60 out += jop_->mo2e(*j,*j,*i,*i); in compute_pure_ras()
65 out += jop_->mo2e(*j,*j,*i,*i) - jop_->mo2e(*j,*i,*j,*i); in compute_pure_ras()
81 out += nj * signij * jop_->mo2e(i, j, k, k); in compute_pure_ras()
98 out += signij * signkl * jop_->mo2e(i,j,k,l); in compute_pure_ras()
256 …ProductCITask<ProductCIHamTask>(b, c1, d1, c2, d2), blockops_(blockops), jop_(jop), mo1e_(mo1e), r… in ProductCIHamTask()
258 …_ptr<const DimerJop> jop) : Matrix(b.size(), b.size()), basis_(b), blockops_(blockops), jop_(jop) { in ProductCIHamiltonian()
261 shared_ptr<Matrix> mo1e = jop_->mo1e()->matrix(); in ProductCIHamiltonian()
262 if (!jop_->hz()) { in ProductCIHamiltonian()
270 mo1e->element(j,i) += 0.5*jop_->mo2e(a,b,c,d); in ProductCIHamiltonian()
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H A Dproduct_rasci.h70 std::shared_ptr<DimerJop> jop_; ///< MO integrals variable
89 double core_energy() const { return jop_->core_energy(); } in core_energy()
91 std::shared_ptr<DimerJop> jop() const { return jop_; } in jop()
H A Dproduct_rasci.cc104 …jop_ = make_shared<DimerJop>(ref_, ref_->nclosed(), ref_->nclosed() + norb_, ref_->nclosed() + ref… in ProductRASCI()
109 max_coulomb_site_ = max(max_coulomb_site_, abs(jop_->mo2e(i,j,i,j))); in ProductRASCI()
114 site_block_coulomb_->element(i, p) = abs(jop_->mo2e(i, p+norb_, i, p+norb_)); in ProductRASCI()
116 blockops_ = left_->compute_block_ops(jop_); in ProductRASCI()
144 const double nuc_core = ref_->geom()->nuclear_repulsion() + jop_->core_energy(); in compute()
160 vector<shared_ptr<ProductRASCivec>> sigma = form_sigma(cc, blockops_, jop_, converged); in compute()
H A Dproduct_guess.cc61 shared_ptr<Matrix> hamiltonian = make_shared<ProductCIHamiltonian>(basis, blockops_, jop_); in model_guess()
67 const double nuc_core = ref_->geom()->nuclear_repulsion() + jop_->core_energy(); in model_guess()
81 const double nuc_core = ref_->geom()->nuclear_repulsion() + jop_->core_energy(); in model_guess()
90 …vector<shared_ptr<ProductRASCivec>> sigma = form_sigma.diagonal(guessvecs, blockops_, jop_, conver… in model_guess()
H A Dproduct_citask.h63 std::shared_ptr<const DimerJop> jop_; variable
71 return jop_->mo2e(i,j,k,l); in mo2e()

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