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‎forte/api/active_space_integrals_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* correlated electrons.
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*
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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*
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* The copyrights for code used from other parties are included in
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* the corresponding files.

‎forte/api/active_space_method_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* correlated electrons.
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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*
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‎forte/api/active_space_solver_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/configuration_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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*
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‎forte/api/cube_file_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/determinant_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/dl_solver_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* correlated electrons.
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/forte_python_module.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/forte_python_module.h

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/genci_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/integrals_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/mcscf_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/mo_space_info_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/ndarray_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/options_api.cc

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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/orbital_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* correlated electrons.
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/rdms_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/scf_info_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_ci_solver_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_exp_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_fact_exp_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_hamiltonian_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_operator_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_operator_list_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_operator_sim_trans_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sparse_state_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/sq_operator_string_api.cc

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* that implements a variety of quantum chemistry methods for strongly
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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/state_info_api.cc

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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/string_api.cc

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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/api/symmetry_api.cc

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* Copyright (c) 2012-2024 by its authors (see LICENSE, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see LICENSE, AUTHORS).
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‎forte/attic/casscf.cc

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// * that implements a variety of quantum chemistry methods for strongly
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// * correlated electrons.
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// *
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// * Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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// * Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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// *
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// if (not options_->is_none("SCF_TYPE")) {
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// auto scf_type = options_->get_str("SCF_TYPE");
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// if (scf_type == "PK" or scf_type == "OUT_OF_CORE") {
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// outfile->Printf("\n\n Please change SCF_TYPE to DIRECT for conventional integrals.");
83-
// throw psi::PSIEXCEPTION("Please change SCF_TYPE to DIRECT.");
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// outfile->Printf("\n\n Please change SCF_TYPE to DIRECT for conventional
83+
// integrals."); throw psi::PSIEXCEPTION("Please change SCF_TYPE to DIRECT.");
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// }
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// }
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// Ediff = E_mcscf_ - E_mcscf_old;
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// if (iter > 1 && std::fabs(Ediff) < econv && g_norm < gconv) {
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252-
// outfile->Printf("\n %4d %10.12f %10.12f %10.12f %10.6f s", iter, g_norm, Ediff,
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// outfile->Printf("\n %4d %10.12f %10.12f %10.12f %10.6f s", iter, g_norm,
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// Ediff,
253254
// E_mcscf_, mcscf_total_iter.get());
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255-
// outfile->Printf("\n\n A miracle has come to pass: CASSCF iterations have converged.");
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// break;
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// outfile->Printf("\n\n A miracle has come to pass: CASSCF iterations have
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// converged."); break;
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// }
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// Sstep = orbital_optimizer.approx_solve();
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495496
// std::shared_ptr<ActiveSpaceIntegrals> CASSCF::get_ci_integrals() {
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// std::vector<int> actv_sym = mo_space_info_->symmetry("ACTIVE");
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// auto fci_ints = std::make_shared<ActiveSpaceIntegrals>(ints_, actv_mos_, actv_sym, rdocc_mos_);
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// auto fci_ints = std::make_shared<ActiveSpaceIntegrals>(ints_, actv_mos_, actv_sym,
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// rdocc_mos_);
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// if (!(options_->get_bool("RESTRICTED_DOCC_JK"))) {
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// fci_ints->set_active_integrals_and_restricted_docc();
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// size_t nactv3 = nactv2 * nactv_;
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// active_ab.iterate([&](const std::vector<size_t>& i, double& value) {
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// value = tei_paaa_data[actv_mos_[i[0]] * nactv3 + i[1] * nactv2 + i[2] * nactv_ + i[3]];
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// value = tei_paaa_data[actv_mos_[i[0]] * nactv3 + i[1] * nactv2 + i[2] * nactv_ +
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// i[3]];
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// });
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515518
// active_aa.copy(active_ab);
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// active_aa("u,v,x,y") -= active_ab("u, v, y, x");
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518521
// fci_ints->set_active_integrals(active_aa, active_ab, active_aa);
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// if (mcscf_debug_print_) {
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// outfile->Printf("\n\n tei_active_aa: %8.8f, tei_active_ab: %8.8f", active_aa.norm(2),
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// outfile->Printf("\n\n tei_active_aa: %8.8f, tei_active_ab: %8.8f",
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// active_aa.norm(2),
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// active_ab.norm(2));
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// }
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@@ -683,8 +687,8 @@
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// // D_{uv}^{restricted} = \sum_{i}^{restricted} C_{ui} * C_{vi}
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// // grab part of Ca for inactive docc
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// auto Cdocc = std::make_shared<psi::Matrix>("C_INACTIVE", nirrep_, nsopi_, inactive_docc_dim_);
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// for (size_t h = 0; h < nirrep_; h++) {
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// auto Cdocc = std::make_shared<psi::Matrix>("C_INACTIVE", nirrep_, nsopi_,
691+
// inactive_docc_dim_); for (size_t h = 0; h < nirrep_; h++) {
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// for (int i = 0; i < inactive_docc_dim_[h]; i++) {
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// Cdocc->set_column(h, i, Ca->get_column(h, i));
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// }

‎forte/attic/casscf.h

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// * Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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// * Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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// *
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// * the corresponding files.

‎forte/attic/dwms_mrpt2.cc

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* Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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‎forte/attic/dwms_mrpt2.h

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* Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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‎forte/attic/fci_mo.cc

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* Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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* Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER, AUTHORS).
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‎forte/attic/fci_mo.h

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* Copyright (c) 2012-2024 by its authors (see COPYING, COPYING.LESSER,
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* Copyright (c) 2012-2025 by its authors (see COPYING, COPYING.LESSER,
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* AUTHORS).
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