From f7e03448acf989dffbbf3da83cc23a9ec08cc187 Mon Sep 17 00:00:00 2001 From: marink2 Date: Wed, 13 Dec 2023 14:42:01 -0500 Subject: [PATCH 01/12] dl initial core guess det --- forte/register_forte_options.py | 2 ++ forte/sparse_ci/sparse_ci_solver.cc | 12 +++++++++++- forte/sparse_ci/sparse_ci_solver.h | 5 +++++ 3 files changed, 18 insertions(+), 1 deletion(-) diff --git a/forte/register_forte_options.py b/forte/register_forte_options.py index 769f5d76b..3dbdabdad 100644 --- a/forte/register_forte_options.py +++ b/forte/register_forte_options.py @@ -560,6 +560,8 @@ def register_aci_options(options): options.add_str("DIAG_ALGORITHM", "SPARSE", ["DYNAMIC", "FULL", "SPARSE"], "The diagonalization method") + options.add_bool("CORE_GUESS", False, "Add core determinants as initial guess") + options.add_bool("FORCE_DIAG_METHOD", False, "Force the diagonalization procedure?") options.add_bool("ONE_CYCLE", False, "Doing only one cycle of ACI (FCI) ACI iteration?") diff --git a/forte/sparse_ci/sparse_ci_solver.cc b/forte/sparse_ci/sparse_ci_solver.cc index 3f44f8e96..a275a008f 100644 --- a/forte/sparse_ci/sparse_ci_solver.cc +++ b/forte/sparse_ci/sparse_ci_solver.cc @@ -76,6 +76,8 @@ void SparseCISolver::set_guess_per_root(int value) { guess_per_root_ = value; } void SparseCISolver::set_collapse_per_root(int value) { collapse_per_root_ = value; } +void SparseCISolver::set_core_guess(bool value) { core_guess_ = value; } + void SparseCISolver::set_subspace_per_root(int value) { subspace_per_root_ = value; } void SparseCISolver::set_spin_project_full(bool value) { spin_project_full_ = value; } @@ -104,6 +106,7 @@ void SparseCISolver::set_options(std::shared_ptr options) { set_force_diag(options->get_bool("FORCE_DIAG_METHOD")); set_e_convergence(options->get_double("E_CONVERGENCE")); set_r_convergence(options->get_double("R_CONVERGENCE")); + set_core_guess(options->get_bool("CORE_GUESS")); set_guess_per_root(options->get_int("DL_GUESS_PER_ROOT")); set_ndets_per_guess_state(options->get_int("DL_DETS_PER_GUESS")); @@ -382,8 +385,15 @@ SparseCISolver::initial_guess_generate_dets(const DeterminantHashVec& space, size_t nmo = as_ints->nmo(); for (const Determinant& det : detmap) { - smallest.emplace_back(as_ints->energy(det), det); + if (core_guess_){ + if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))) { + smallest.emplace_back(as_ints->energy(det), det); + } + } else { + smallest.emplace_back(as_ints->energy(det), det); + } } + std::sort(smallest.begin(), smallest.end()); std::vector guess_dets(num_guess_dets); for (size_t i = 0; i < num_guess_dets; i++) { diff --git a/forte/sparse_ci/sparse_ci_solver.h b/forte/sparse_ci/sparse_ci_solver.h index 123f55828..711386a43 100644 --- a/forte/sparse_ci/sparse_ci_solver.h +++ b/forte/sparse_ci/sparse_ci_solver.h @@ -97,6 +97,9 @@ class SparseCISolver { /// Enable/disable spin projection void set_spin_project(bool value); + /// Enable/disable core det as initial guess for dl + void set_core_guess(bool value); + /// Enable/disable spin projection in full algorithm void set_spin_project_full(bool value); @@ -201,6 +204,8 @@ class SparseCISolver { bool print_details_ = true; /// A variable to control printing information PrintLevel print_ = PrintLevel::Default; + /// Use core det as initial guess? + bool core_guess_ = false; /// Project solutions onto given multiplicity? bool spin_project_ = false; /// Project solutions onto given multiplicity in full algorithm? From 60b7d8e6d3714081bca2aa9df946b4fadaa79803 Mon Sep 17 00:00:00 2001 From: marink2 Date: Fri, 5 Jan 2024 12:05:27 -0500 Subject: [PATCH 02/12] profiling fci string --- forte/fci/fci_string_lists.cc | 69 +++++++++++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) diff --git a/forte/fci/fci_string_lists.cc b/forte/fci/fci_string_lists.cc index 4afcb0ab0..0d2897314 100644 --- a/forte/fci/fci_string_lists.cc +++ b/forte/fci/fci_string_lists.cc @@ -51,6 +51,9 @@ FCIStringLists::FCIStringLists(psi::Dimension cmopi, std::vector core_mo } void FCIStringLists::startup() { + + auto start_time_sut = std::clock(); + cmopi_offset_.push_back(0); for (size_t h = 1; h < nirrep_; ++h) { cmopi_offset_.push_back(cmopi_offset_[h - 1] + cmopi_[h - 1]); @@ -79,33 +82,61 @@ void FCIStringLists::startup() { std::vector> alfa_3h_occupation({{static_cast(na_ - 3)}}); std::vector> beta_3h_occupation({{static_cast(nb_ - 3)}}); + auto stop_time_sut = std::clock(); + auto duration_sut = (stop_time_sut - start_time_sut); + outfile->Printf("\n\nTag_sut: time = %zu\n", duration_sut); + string_class_ = std::make_shared(cmopi_int); if (na_ >= 1) { + auto start_time_a1 = std::clock(); auto alfa_1h_strings = make_fci_strings(ncmo_, na_ - 1); alfa_address_1h_ = std::make_shared(ncmo_, na_ - 1, alfa_1h_strings); + auto stop_time_a1 = std::clock(); + auto duration_a1 = (stop_time_a1 - start_time_a1); + outfile->Printf("\nTag_a1: time = %zu\n", duration_a1); } if (nb_ >= 1) { + auto start_time_b1 = std::clock(); auto beta_1h_strings = make_fci_strings(ncmo_, nb_ - 1); beta_address_1h_ = std::make_shared(ncmo_, nb_ - 1, beta_1h_strings); + auto stop_time_b1 = std::clock(); + auto duration_b1 = (stop_time_b1 - start_time_b1); + outfile->Printf("\nTag_b1: time = %zu\n", duration_b1); } if (na_ >= 2) { + auto start_time_a2 = std::clock(); auto alfa_2h_strings = make_fci_strings(ncmo_, na_ - 2); alfa_address_2h_ = std::make_shared(ncmo_, na_ - 2, alfa_2h_strings); + auto stop_time_a2 = std::clock(); + auto duration_a2 = (stop_time_a2 - start_time_a2); + outfile->Printf("\nTag_a2: time = %zu\n", duration_a2); } if (nb_ >= 2) { + auto start_time_b2 = std::clock(); auto beta_2h_strings = make_fci_strings(ncmo_, nb_ - 2); beta_address_2h_ = std::make_shared(ncmo_, nb_ - 2, beta_2h_strings); + auto stop_time_b2 = std::clock(); + auto duration_b2 = (stop_time_b2 - start_time_b2); + outfile->Printf("\nTag_b2: time = %zu\n", duration_b2); } if (na_ >= 3) { + auto start_time_a3 = std::clock(); auto alfa_3h_strings = make_fci_strings(ncmo_, na_ - 3); alfa_address_3h_ = std::make_shared(ncmo_, na_ - 3, alfa_3h_strings); + auto stop_time_a3 = std::clock(); + auto duration_a3 = (stop_time_a3 - start_time_a3); + outfile->Printf("\nTag_a3: time = %zu\n", duration_a3); } if (nb_ >= 3) { + auto start_time_b3 = std::clock(); auto beta_3h_strings = make_fci_strings(ncmo_, nb_ - 3); beta_address_3h_ = std::make_shared(ncmo_, nb_ - 3, beta_3h_strings); + auto stop_time_b3 = std::clock(); + auto duration_b3 = (stop_time_b3 - start_time_b3); + outfile->Printf("\nTag_b3: time = %zu\n", duration_b3); } // local_timers @@ -119,7 +150,10 @@ void FCIStringLists::startup() { double vovo_list_timer = 0.0; double vvoo_list_timer = 0.0; + outfile->Printf("\n\n------------------------------------------\n\n"); + { + auto start_time_mkfci = std::clock(); local_timer t; alfa_strings_ = make_fci_strings(ncmo_, na_); beta_strings_ = make_fci_strings(ncmo_, nb_); @@ -128,55 +162,90 @@ void FCIStringLists::startup() { beta_address_ = std::make_shared(ncmo_, nb_, beta_strings_); str_list_timer += t.get(); + auto stop_time_mkfci = std::clock(); + auto duration_mkfci = (stop_time_mkfci - start_time_mkfci); + outfile->Printf("\nTag_mkfci: time = %zu\n", duration_mkfci); } nas_ = 0; nbs_ = 0; for (size_t h = 0; h < nirrep_; ++h) { + auto start_time_strpcls = std::clock(); nas_ += alfa_address_->strpcls(h); nbs_ += beta_address_->strpcls(h); + auto stop_time_strpcls = std::clock(); + auto duration_strpcls = (stop_time_strpcls - start_time_strpcls); + outfile->Printf("\nTag_strpcls: time = %zu\n", duration_strpcls); } { + auto start_time_pair = std::clock(); local_timer t; make_pair_list(pair_list_); nn_list_timer += t.get(); + auto stop_time_pair = std::clock(); + auto duration_pair = (stop_time_pair - start_time_pair); + outfile->Printf("\nTag_pair: time = %zu\n", duration_pair); } { + auto start_time_vo = std::clock(); local_timer t; make_vo_list(alfa_address_, alfa_vo_list); make_vo_list(beta_address_, beta_vo_list); vo_list_timer += t.get(); + auto stop_time_vo = std::clock(); + auto duration_vo = (stop_time_vo - start_time_vo); + outfile->Printf("\nTag_vo: time = %zu\n", duration_vo); } { + auto start_time_oo = std::clock(); local_timer t; make_oo_list(alfa_address_, alfa_oo_list); make_oo_list(beta_address_, beta_oo_list); oo_list_timer += t.get(); + auto stop_time_oo = std::clock(); + auto duration_oo = (stop_time_oo - start_time_oo); + outfile->Printf("\nTag_oo: time = %zu\n", duration_oo); } { + auto start_time_1h = std::clock(); local_timer t; make_1h_list(alfa_address_, alfa_address_1h_, alfa_1h_list); make_1h_list(beta_address_, beta_address_1h_, beta_1h_list); h1_list_timer += t.get(); + auto stop_time_1h = std::clock(); + auto duration_1h = (stop_time_1h - start_time_1h); + outfile->Printf("\nTag_1h: time = %zu\n", duration_1h); } { + auto start_time_2h = std::clock(); local_timer t; make_2h_list(alfa_address_, alfa_address_2h_, alfa_2h_list); make_2h_list(beta_address_, beta_address_2h_, beta_2h_list); h2_list_timer += t.get(); + auto stop_time_2h = std::clock(); + auto duration_2h = (stop_time_2h - start_time_2h); + outfile->Printf("\nTag_2h: time = %zu\n", duration_2h); } { + auto start_time_3h = std::clock(); local_timer t; make_3h_list(alfa_address_, alfa_address_3h_, alfa_3h_list); make_3h_list(beta_address_, beta_address_3h_, beta_3h_list); h3_list_timer += t.get(); + auto stop_time_3h = std::clock(); + auto duration_3h = (stop_time_3h - start_time_3h); + outfile->Printf("\nTag_3h: time = %zu\n", duration_3h); } { + auto start_time_vvoo = std::clock(); local_timer t; make_vvoo_list(alfa_address_, alfa_vvoo_list); make_vvoo_list(beta_address_, beta_vvoo_list); vvoo_list_timer += t.get(); + auto stop_time_vvoo = std::clock(); + auto duration_vvoo = (stop_time_vvoo - start_time_vvoo); + outfile->Printf("\nTag_vvoo: time = %zu\n", duration_vvoo); } double total_time = str_list_timer + nn_list_timer + vo_list_timer + oo_list_timer + From e891a28bf44aeb7fb3920252cfeac7821f5a3dfd Mon Sep 17 00:00:00 2001 From: marink2 Date: Thu, 18 Jan 2024 16:42:03 -0500 Subject: [PATCH 03/12] dl initial core guess det for FCI module --- forte/fci/fci_solver.cc | 3 +++ forte/fci/fci_solver.h | 5 +++++ forte/fci/fci_solver_initial_guess.cc | 12 ++++++++++-- forte/sci/tdci.cc | 4 ++-- 4 files changed, 20 insertions(+), 4 deletions(-) diff --git a/forte/fci/fci_solver.cc b/forte/fci/fci_solver.cc index aa47aa4f9..97d252963 100644 --- a/forte/fci/fci_solver.cc +++ b/forte/fci/fci_solver.cc @@ -74,6 +74,8 @@ void FCISolver::set_subspace_per_root(int value) { subspace_per_root_ = value; } void FCISolver::set_spin_adapt(bool value) { spin_adapt_ = value; } +void FCISolver::set_core_guess(bool value) { core_guess_ = value; } + void FCISolver::set_spin_adapt_full_preconditioner(bool value) { spin_adapt_full_preconditioner_ = value; } @@ -159,6 +161,7 @@ void FCISolver::set_options(std::shared_ptr options) { set_spin_adapt(options->get_bool("CI_SPIN_ADAPT")); set_spin_adapt_full_preconditioner(options->get_bool("CI_SPIN_ADAPT_FULL_PRECONDITIONER")); set_test_rdms(options->get_bool("FCI_TEST_RDMS")); + set_core_guess(options->get_bool("CORE_GUESS")); set_root(options->get_int("ROOT")); diff --git a/forte/fci/fci_solver.h b/forte/fci/fci_solver.h index dc9898c8c..f5621e3d5 100644 --- a/forte/fci/fci_solver.h +++ b/forte/fci/fci_solver.h @@ -102,6 +102,9 @@ class FCISolver : public ActiveSpaceMethod { /// Spin adapt the FCI wave function void set_spin_adapt(bool value); + /// Enable/disable core det as initial guess for dl + void set_core_guess(bool value); + /// Spin adapt the FCI wave function using a full preconditioner? void set_spin_adapt_full_preconditioner(bool value); @@ -173,6 +176,8 @@ class FCISolver : public ActiveSpaceMethod { size_t subspace_per_root_ = 4; /// The number of determinants selected for each guess vector size_t ndets_per_guess_ = 10; + /// Use core det as initial guess? + bool core_guess_ = false; /// Iterations for FCI int maxiter_davidson_ = 30; /// Test the RDMs? diff --git a/forte/fci/fci_solver_initial_guess.cc b/forte/fci/fci_solver_initial_guess.cc index 459499371..502ad895e 100644 --- a/forte/fci/fci_solver_initial_guess.cc +++ b/forte/fci/fci_solver_initial_guess.cc @@ -63,14 +63,22 @@ std::vector FCISolver::initial_guess_generate_dets(std::shared_ptr< vec_e_I.begin(), vec_e_I.end(), [&e](const std::tuple& t) { return e < std::get<0>(t); }); vec_e_I.insert(it, std::make_tuple(e, I)); - emax = std::get<0>(vec_e_I.back()); + if (!(core_guess_)){ + emax = std::get<0>(vec_e_I.back()); + } added++; } } std::vector guess_dets; for (const auto& [e, I] : vec_e_I) { - guess_dets.push_back(lists_->determinant(I, symmetry_)); + if (core_guess_){ + if (!(lists_->determinant(I, symmetry_).get_alfa_bit(0) and lists_->determinant(I, symmetry_).get_beta_bit(0))){ + guess_dets.push_back(lists_->determinant(I, symmetry_)); + } + } else { + guess_dets.push_back(lists_->determinant(I, symmetry_)); + } } // Make sure that the spin space is complete diff --git a/forte/sci/tdci.cc b/forte/sci/tdci.cc index 5a3e1276f..5a2a3d935 100644 --- a/forte/sci/tdci.cc +++ b/forte/sci/tdci.cc @@ -46,7 +46,7 @@ using namespace psi; /* CHEEV prototype */ extern "C" { -extern void zheev(char* jobz, char* uplo, int* n, std::complex* a, int* lda, double* w, +extern void zheev_(char* jobz, char* uplo, int* n, std::complex* a, int* lda, double* w, std::complex* work, int* lwork, double* rwork, int* info); } @@ -968,7 +968,7 @@ void TDCI::propagate_lanczos(std::shared_ptr C0, SharedMatrix H) { char jobz = 'V'; char uplo = 'L'; - zheev(&jobz, &uplo, &n, Hs.data(), &lda, w.data(), work.data(), &lwork, rwork.data(), + zheev_(&jobz, &uplo, &n, Hs.data(), &lda, w.data(), work.data(), &lwork, rwork.data(), &info); // Evecs are stored in Hs, let's unpack it and the energy From 96e970b55e220575fad41ffdc034496ce069a641 Mon Sep 17 00:00:00 2001 From: marink2 Date: Tue, 23 Jan 2024 14:14:28 -0500 Subject: [PATCH 04/12] state specific core_guess option --- forte/base_classes/active_space_method.cc | 2 ++ forte/base_classes/active_space_method.h | 6 ++++ forte/base_classes/active_space_solver.cc | 38 +++++++++++++++++++++-- forte/base_classes/state_info.cc | 25 ++++++++++----- forte/base_classes/state_info.h | 6 +++- forte/fci/fci_solver.cc | 3 -- forte/fci/fci_solver.h | 5 --- forte/register_forte_options.py | 2 +- 8 files changed, 67 insertions(+), 20 deletions(-) diff --git a/forte/base_classes/active_space_method.cc b/forte/base_classes/active_space_method.cc index 5b9f4ab78..714e5ee01 100644 --- a/forte/base_classes/active_space_method.cc +++ b/forte/base_classes/active_space_method.cc @@ -78,6 +78,8 @@ void ActiveSpaceMethod::set_r_convergence(double value) { r_convergence_ = value void ActiveSpaceMethod::set_maxiter(size_t value) { maxiter_ = value; } +void ActiveSpaceMethod::set_core_guess(bool core_guess) { core_guess_ = core_guess; } + void ActiveSpaceMethod::set_read_wfn_guess(bool read) { read_wfn_guess_ = read; } void ActiveSpaceMethod::set_dump_wfn(bool dump) { dump_wfn_ = dump; } diff --git a/forte/base_classes/active_space_method.h b/forte/base_classes/active_space_method.h index 5c7be8960..3c4739502 100644 --- a/forte/base_classes/active_space_method.h +++ b/forte/base_classes/active_space_method.h @@ -312,6 +312,9 @@ class ActiveSpaceMethod { /// @param value the maximum number of iterations void set_maxiter(size_t value); + /// Enable/disable core determinants as initial guess for Davidson-Liu + void set_core_guess(bool core_guess); + /// Set if we dump the wave function to disk void set_read_wfn_guess(bool read); @@ -379,6 +382,9 @@ class ActiveSpaceMethod { /// The maximum number of iterations size_t maxiter_ = 100; + /// Use core determinants as initial guess? + bool core_guess_ = false; + /// The root used to compute properties (zero based, default = 0) int root_ = 0; diff --git a/forte/base_classes/active_space_solver.cc b/forte/base_classes/active_space_solver.cc index 263e1c0cc..720da773b 100644 --- a/forte/base_classes/active_space_solver.cc +++ b/forte/base_classes/active_space_solver.cc @@ -142,6 +142,8 @@ const std::map>& ActiveSpaceSolver::compute_energ method->set_e_convergence(e_convergence_); method->set_r_convergence(r_convergence_); method->set_maxiter(maxiter_); + // set boolean for using core determinants in Davidson-Liu algorithm. + method->set_core_guess(state.core_guess()); if (read_initial_guess_) { state_filename_map_[state] = method->wfn_filename(); @@ -423,6 +425,9 @@ make_state_weights_map(std::shared_ptr options, // check if the user provided a AVG_STATE list py::list avg_state = options->get_gen_list("AVG_STATE"); + bool core_guess; + auto core_guess_list = options->get_int_list("CORE_GUESS"); + std::vector gas_min(6, 0); std::vector gas_max(6); for (int i = 0; i < 6; ++i) { @@ -458,8 +463,20 @@ make_state_weights_map(std::shared_ptr options, gas_max[gasn] = gas_space_max[0]; } } + + if (core_guess_list.empty()){ + core_guess = false; + } else if (core_guess_list[0] != 0 || core_guess_list[0] != 1) { + psi::outfile->Printf("\n Error: wrong entry value for CORE_GUESS (%d). " + "Only values of 0 or 1 are acceptable", + core_guess_list[0]); + throw std::runtime_error("Wrong input value for CORE_GUESS."); + } else { + core_guess = static_cast(core_guess_list[0]); + } + StateInfo state_this(state.na(), state.nb(), state.multiplicity(), state.twice_ms(), - state.irrep(), state.irrep_label(), gas_min, gas_max); + state.irrep(), state.irrep_label(), gas_min, gas_max, core_guess); state_weights_map[state_this] = weights; } else { double sum_of_weights = 0.0; @@ -560,8 +577,25 @@ make_state_weights_map(std::shared_ptr options, } } + if (core_guess_list.empty()){ + core_guess = false; + } else if (core_guess_list.size() != nentry) { + psi::outfile->Printf("\n Error: mismatched number of entries in AVG_STATE " + "(%d) and CORE_GUESS (%d).", + nentry, core_guess_list.size()); + throw std::runtime_error( + "Mismatched number of entries in AVG_STATE and CORE_GUESS."); + } else if (!(core_guess_list[i] == 0 || core_guess_list[i] == 1)) { + psi::outfile->Printf("\n Error: wrong entry value for CORE_GUESS (%d). " + "Only values of 0 or 1 are acceptable", + core_guess_list[i]); + throw std::runtime_error("Wrong input value for CORE_GUESS."); + } else { + core_guess = static_cast(core_guess_list[i]); + } + StateInfo state_this(state.na(), state.nb(), multi, state.twice_ms(), irrep, - irrep_label, gas_min, gas_max); + irrep_label, gas_min, gas_max, core_guess); state_weights_map[state_this] = weights; } diff --git a/forte/base_classes/state_info.cc b/forte/base_classes/state_info.cc index 5b03463cd..abc6c9dcb 100644 --- a/forte/base_classes/state_info.cc +++ b/forte/base_classes/state_info.cc @@ -39,9 +39,9 @@ namespace forte { StateInfo::StateInfo(int na, int nb, int multiplicity, int twice_ms, int irrep, const std::string& irrep_label, const std::vector gas_min, - const std::vector gas_max) + const std::vector gas_max, bool core_guess) : na_(na), nb_(nb), multiplicity_(multiplicity), twice_ms_(twice_ms), irrep_(irrep), - irrep_label_(irrep_label), gas_min_(gas_min), gas_max_(gas_max) {} + irrep_label_(irrep_label), gas_min_(gas_min), gas_max_(gas_max), core_guess_(core_guess) {} const std::vector StateInfo::multiplicity_labels{ "Singlet", "Doublet", "Triplet", "Quartet", "Quintet", "Sextet", "Septet", "Octet", @@ -58,6 +58,8 @@ int StateInfo::twice_ms() const { return twice_ms_; } int StateInfo::irrep() const { return irrep_; } +bool StateInfo::core_guess() const { return core_guess_; } + const std::string& StateInfo::irrep_label() const { return irrep_label_; } const std::string& StateInfo::multiplicity_label() const { @@ -71,8 +73,8 @@ const std::vector& StateInfo::gas_max() const { return gas_max_; } bool StateInfo::operator<(const StateInfo& rhs) const { // Make sure the roots are in increasing energy order for core-excited state calcualtions if ((gas_min_ == rhs.gas_min_) && (gas_max_ == rhs.gas_max_)) { - return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_) < - std::tie(rhs.na_, rhs.nb_, rhs.multiplicity_, rhs.twice_ms_, rhs.irrep_); + return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_, core_guess_) < + std::tie(rhs.na_, rhs.nb_, rhs.multiplicity_, rhs.twice_ms_, rhs.irrep_, rhs.core_guess_); } else if (gas_max_ == rhs.gas_max_) { // The state with a smaller gas occupation in the first gas space is 'bigger'. // Ground state is smaller than core-excited state under this definition. @@ -83,15 +85,15 @@ bool StateInfo::operator<(const StateInfo& rhs) const { } bool StateInfo::operator!=(const StateInfo& rhs) const { - return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_, gas_min_, gas_max_) != + return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_, gas_min_, gas_max_, core_guess_) != std::tie(rhs.na_, rhs.nb_, rhs.multiplicity_, rhs.twice_ms_, rhs.irrep_, rhs.gas_min_, - rhs.gas_max_); + rhs.gas_max_, rhs.core_guess_); } bool StateInfo::operator==(const StateInfo& rhs) const { - return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_, gas_min_, gas_max_) == + return std::tie(na_, nb_, multiplicity_, twice_ms_, irrep_, gas_min_, gas_max_, core_guess_) == std::tie(rhs.na_, rhs.nb_, rhs.multiplicity_, rhs.twice_ms_, rhs.irrep_, rhs.gas_min_, - rhs.gas_max_); + rhs.gas_max_, rhs.core_guess_); } StateInfo make_state_info_from_psi(std::shared_ptr options) { @@ -194,6 +196,13 @@ std::size_t StateInfo::hash() const { repr += "_" + std::to_string(i); for (size_t i : gas_max_) repr += "_" + std::to_string(i); + + if (core_guess_) { + repr += "_" + std::to_string(1); + } else { + repr += "_" + std::to_string(0); + } + return std::hash{}(repr); } diff --git a/forte/base_classes/state_info.h b/forte/base_classes/state_info.h index 58748d98f..d93261ead 100644 --- a/forte/base_classes/state_info.h +++ b/forte/base_classes/state_info.h @@ -45,7 +45,7 @@ class StateInfo { StateInfo(int na, int nb, int multiplicity, int twice_ms, int irrep, const std::string& irrep_label = "", const std::vector gas_min = std::vector(), - const std::vector gas_max = std::vector()); + const std::vector gas_max = std::vector(), bool core_guess = false); StateInfo() = default; @@ -62,6 +62,8 @@ class StateInfo { int twice_ms() const; /// return the irrep int irrep() const; + /// return the core guess bool + bool core_guess() const; /// return the multiplicity symbol const std::string& multiplicity_label() const; /// return the irrep symbol @@ -98,6 +100,8 @@ class StateInfo { int twice_ms_; // Irrep int irrep_; + // core guess + bool core_guess_; // Irrep label std::string irrep_label_; // minimum number of electrons in each gas space diff --git a/forte/fci/fci_solver.cc b/forte/fci/fci_solver.cc index 97d252963..aa47aa4f9 100644 --- a/forte/fci/fci_solver.cc +++ b/forte/fci/fci_solver.cc @@ -74,8 +74,6 @@ void FCISolver::set_subspace_per_root(int value) { subspace_per_root_ = value; } void FCISolver::set_spin_adapt(bool value) { spin_adapt_ = value; } -void FCISolver::set_core_guess(bool value) { core_guess_ = value; } - void FCISolver::set_spin_adapt_full_preconditioner(bool value) { spin_adapt_full_preconditioner_ = value; } @@ -161,7 +159,6 @@ void FCISolver::set_options(std::shared_ptr options) { set_spin_adapt(options->get_bool("CI_SPIN_ADAPT")); set_spin_adapt_full_preconditioner(options->get_bool("CI_SPIN_ADAPT_FULL_PRECONDITIONER")); set_test_rdms(options->get_bool("FCI_TEST_RDMS")); - set_core_guess(options->get_bool("CORE_GUESS")); set_root(options->get_int("ROOT")); diff --git a/forte/fci/fci_solver.h b/forte/fci/fci_solver.h index f5621e3d5..dc9898c8c 100644 --- a/forte/fci/fci_solver.h +++ b/forte/fci/fci_solver.h @@ -102,9 +102,6 @@ class FCISolver : public ActiveSpaceMethod { /// Spin adapt the FCI wave function void set_spin_adapt(bool value); - /// Enable/disable core det as initial guess for dl - void set_core_guess(bool value); - /// Spin adapt the FCI wave function using a full preconditioner? void set_spin_adapt_full_preconditioner(bool value); @@ -176,8 +173,6 @@ class FCISolver : public ActiveSpaceMethod { size_t subspace_per_root_ = 4; /// The number of determinants selected for each guess vector size_t ndets_per_guess_ = 10; - /// Use core det as initial guess? - bool core_guess_ = false; /// Iterations for FCI int maxiter_davidson_ = 30; /// Test the RDMs? diff --git a/forte/register_forte_options.py b/forte/register_forte_options.py index 3dbdabdad..7592012b4 100644 --- a/forte/register_forte_options.py +++ b/forte/register_forte_options.py @@ -560,7 +560,7 @@ def register_aci_options(options): options.add_str("DIAG_ALGORITHM", "SPARSE", ["DYNAMIC", "FULL", "SPARSE"], "The diagonalization method") - options.add_bool("CORE_GUESS", False, "Add core determinants as initial guess") + options.add_int_list("CORE_GUESS", "Add core determinants as initial guess") options.add_bool("FORCE_DIAG_METHOD", False, "Force the diagonalization procedure?") From bcf73ed4765c4e14e1b9de6b8eccac2ff5c05b45 Mon Sep 17 00:00:00 2001 From: marink2 Date: Tue, 23 Jan 2024 15:48:43 -0500 Subject: [PATCH 05/12] removed core guess for detci --- forte/fci/fci_string_lists.cc | 18 ------------------ forte/sparse_ci/sparse_ci_solver.cc | 11 +---------- forte/sparse_ci/sparse_ci_solver.h | 5 ----- 3 files changed, 1 insertion(+), 33 deletions(-) diff --git a/forte/fci/fci_string_lists.cc b/forte/fci/fci_string_lists.cc index 0d2897314..0da9fdbfc 100644 --- a/forte/fci/fci_string_lists.cc +++ b/forte/fci/fci_string_lists.cc @@ -84,7 +84,6 @@ void FCIStringLists::startup() { auto stop_time_sut = std::clock(); auto duration_sut = (stop_time_sut - start_time_sut); - outfile->Printf("\n\nTag_sut: time = %zu\n", duration_sut); string_class_ = std::make_shared(cmopi_int); @@ -94,7 +93,6 @@ void FCIStringLists::startup() { alfa_address_1h_ = std::make_shared(ncmo_, na_ - 1, alfa_1h_strings); auto stop_time_a1 = std::clock(); auto duration_a1 = (stop_time_a1 - start_time_a1); - outfile->Printf("\nTag_a1: time = %zu\n", duration_a1); } if (nb_ >= 1) { auto start_time_b1 = std::clock(); @@ -102,7 +100,6 @@ void FCIStringLists::startup() { beta_address_1h_ = std::make_shared(ncmo_, nb_ - 1, beta_1h_strings); auto stop_time_b1 = std::clock(); auto duration_b1 = (stop_time_b1 - start_time_b1); - outfile->Printf("\nTag_b1: time = %zu\n", duration_b1); } if (na_ >= 2) { @@ -111,7 +108,6 @@ void FCIStringLists::startup() { alfa_address_2h_ = std::make_shared(ncmo_, na_ - 2, alfa_2h_strings); auto stop_time_a2 = std::clock(); auto duration_a2 = (stop_time_a2 - start_time_a2); - outfile->Printf("\nTag_a2: time = %zu\n", duration_a2); } if (nb_ >= 2) { auto start_time_b2 = std::clock(); @@ -119,7 +115,6 @@ void FCIStringLists::startup() { beta_address_2h_ = std::make_shared(ncmo_, nb_ - 2, beta_2h_strings); auto stop_time_b2 = std::clock(); auto duration_b2 = (stop_time_b2 - start_time_b2); - outfile->Printf("\nTag_b2: time = %zu\n", duration_b2); } if (na_ >= 3) { @@ -128,7 +123,6 @@ void FCIStringLists::startup() { alfa_address_3h_ = std::make_shared(ncmo_, na_ - 3, alfa_3h_strings); auto stop_time_a3 = std::clock(); auto duration_a3 = (stop_time_a3 - start_time_a3); - outfile->Printf("\nTag_a3: time = %zu\n", duration_a3); } if (nb_ >= 3) { auto start_time_b3 = std::clock(); @@ -136,7 +130,6 @@ void FCIStringLists::startup() { beta_address_3h_ = std::make_shared(ncmo_, nb_ - 3, beta_3h_strings); auto stop_time_b3 = std::clock(); auto duration_b3 = (stop_time_b3 - start_time_b3); - outfile->Printf("\nTag_b3: time = %zu\n", duration_b3); } // local_timers @@ -150,8 +143,6 @@ void FCIStringLists::startup() { double vovo_list_timer = 0.0; double vvoo_list_timer = 0.0; - outfile->Printf("\n\n------------------------------------------\n\n"); - { auto start_time_mkfci = std::clock(); local_timer t; @@ -164,7 +155,6 @@ void FCIStringLists::startup() { str_list_timer += t.get(); auto stop_time_mkfci = std::clock(); auto duration_mkfci = (stop_time_mkfci - start_time_mkfci); - outfile->Printf("\nTag_mkfci: time = %zu\n", duration_mkfci); } nas_ = 0; @@ -175,7 +165,6 @@ void FCIStringLists::startup() { nbs_ += beta_address_->strpcls(h); auto stop_time_strpcls = std::clock(); auto duration_strpcls = (stop_time_strpcls - start_time_strpcls); - outfile->Printf("\nTag_strpcls: time = %zu\n", duration_strpcls); } { @@ -185,7 +174,6 @@ void FCIStringLists::startup() { nn_list_timer += t.get(); auto stop_time_pair = std::clock(); auto duration_pair = (stop_time_pair - start_time_pair); - outfile->Printf("\nTag_pair: time = %zu\n", duration_pair); } { auto start_time_vo = std::clock(); @@ -195,7 +183,6 @@ void FCIStringLists::startup() { vo_list_timer += t.get(); auto stop_time_vo = std::clock(); auto duration_vo = (stop_time_vo - start_time_vo); - outfile->Printf("\nTag_vo: time = %zu\n", duration_vo); } { auto start_time_oo = std::clock(); @@ -205,7 +192,6 @@ void FCIStringLists::startup() { oo_list_timer += t.get(); auto stop_time_oo = std::clock(); auto duration_oo = (stop_time_oo - start_time_oo); - outfile->Printf("\nTag_oo: time = %zu\n", duration_oo); } { auto start_time_1h = std::clock(); @@ -215,7 +201,6 @@ void FCIStringLists::startup() { h1_list_timer += t.get(); auto stop_time_1h = std::clock(); auto duration_1h = (stop_time_1h - start_time_1h); - outfile->Printf("\nTag_1h: time = %zu\n", duration_1h); } { auto start_time_2h = std::clock(); @@ -225,7 +210,6 @@ void FCIStringLists::startup() { h2_list_timer += t.get(); auto stop_time_2h = std::clock(); auto duration_2h = (stop_time_2h - start_time_2h); - outfile->Printf("\nTag_2h: time = %zu\n", duration_2h); } { auto start_time_3h = std::clock(); @@ -235,7 +219,6 @@ void FCIStringLists::startup() { h3_list_timer += t.get(); auto stop_time_3h = std::clock(); auto duration_3h = (stop_time_3h - start_time_3h); - outfile->Printf("\nTag_3h: time = %zu\n", duration_3h); } { auto start_time_vvoo = std::clock(); @@ -245,7 +228,6 @@ void FCIStringLists::startup() { vvoo_list_timer += t.get(); auto stop_time_vvoo = std::clock(); auto duration_vvoo = (stop_time_vvoo - start_time_vvoo); - outfile->Printf("\nTag_vvoo: time = %zu\n", duration_vvoo); } double total_time = str_list_timer + nn_list_timer + vo_list_timer + oo_list_timer + diff --git a/forte/sparse_ci/sparse_ci_solver.cc b/forte/sparse_ci/sparse_ci_solver.cc index a275a008f..976c7dc23 100644 --- a/forte/sparse_ci/sparse_ci_solver.cc +++ b/forte/sparse_ci/sparse_ci_solver.cc @@ -76,8 +76,6 @@ void SparseCISolver::set_guess_per_root(int value) { guess_per_root_ = value; } void SparseCISolver::set_collapse_per_root(int value) { collapse_per_root_ = value; } -void SparseCISolver::set_core_guess(bool value) { core_guess_ = value; } - void SparseCISolver::set_subspace_per_root(int value) { subspace_per_root_ = value; } void SparseCISolver::set_spin_project_full(bool value) { spin_project_full_ = value; } @@ -106,7 +104,6 @@ void SparseCISolver::set_options(std::shared_ptr options) { set_force_diag(options->get_bool("FORCE_DIAG_METHOD")); set_e_convergence(options->get_double("E_CONVERGENCE")); set_r_convergence(options->get_double("R_CONVERGENCE")); - set_core_guess(options->get_bool("CORE_GUESS")); set_guess_per_root(options->get_int("DL_GUESS_PER_ROOT")); set_ndets_per_guess_state(options->get_int("DL_DETS_PER_GUESS")); @@ -385,13 +382,7 @@ SparseCISolver::initial_guess_generate_dets(const DeterminantHashVec& space, size_t nmo = as_ints->nmo(); for (const Determinant& det : detmap) { - if (core_guess_){ - if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))) { - smallest.emplace_back(as_ints->energy(det), det); - } - } else { - smallest.emplace_back(as_ints->energy(det), det); - } + smallest.emplace_back(as_ints->energy(det), det); } std::sort(smallest.begin(), smallest.end()); diff --git a/forte/sparse_ci/sparse_ci_solver.h b/forte/sparse_ci/sparse_ci_solver.h index 711386a43..123f55828 100644 --- a/forte/sparse_ci/sparse_ci_solver.h +++ b/forte/sparse_ci/sparse_ci_solver.h @@ -97,9 +97,6 @@ class SparseCISolver { /// Enable/disable spin projection void set_spin_project(bool value); - /// Enable/disable core det as initial guess for dl - void set_core_guess(bool value); - /// Enable/disable spin projection in full algorithm void set_spin_project_full(bool value); @@ -204,8 +201,6 @@ class SparseCISolver { bool print_details_ = true; /// A variable to control printing information PrintLevel print_ = PrintLevel::Default; - /// Use core det as initial guess? - bool core_guess_ = false; /// Project solutions onto given multiplicity? bool spin_project_ = false; /// Project solutions onto given multiplicity in full algorithm? From 8a947a1e94c7dec2c37f9443ee26f792c02af867 Mon Sep 17 00:00:00 2001 From: marink2 Date: Thu, 25 Jan 2024 11:20:54 -0500 Subject: [PATCH 06/12] core guess for genci --- forte/fci/fci_solver_initial_guess.cc | 7 ++++--- forte/genci/genci_solver_initial_guess.cc | 13 +++++++++++-- 2 files changed, 15 insertions(+), 5 deletions(-) diff --git a/forte/fci/fci_solver_initial_guess.cc b/forte/fci/fci_solver_initial_guess.cc index 502ad895e..86289cb18 100644 --- a/forte/fci/fci_solver_initial_guess.cc +++ b/forte/fci/fci_solver_initial_guess.cc @@ -72,12 +72,13 @@ std::vector FCISolver::initial_guess_generate_dets(std::shared_ptr< std::vector guess_dets; for (const auto& [e, I] : vec_e_I) { + const auto& det = lists_->determinant(I, symmetry_); if (core_guess_){ - if (!(lists_->determinant(I, symmetry_).get_alfa_bit(0) and lists_->determinant(I, symmetry_).get_beta_bit(0))){ - guess_dets.push_back(lists_->determinant(I, symmetry_)); + if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))){ + guess_dets.push_back(det); } } else { - guess_dets.push_back(lists_->determinant(I, symmetry_)); + guess_dets.push_back(det); } } diff --git a/forte/genci/genci_solver_initial_guess.cc b/forte/genci/genci_solver_initial_guess.cc index cc08ed7cf..cc0b91846 100644 --- a/forte/genci/genci_solver_initial_guess.cc +++ b/forte/genci/genci_solver_initial_guess.cc @@ -63,14 +63,23 @@ std::vector GenCISolver::initial_guess_generate_dets(std::shared_pt vec_e_I.begin(), vec_e_I.end(), [&e](const std::tuple& t) { return e < std::get<0>(t); }); vec_e_I.insert(it, std::make_tuple(e, I)); - emax = std::get<0>(vec_e_I.back()); + if (!(core_guess_)){ + emax = std::get<0>(vec_e_I.back()); + } added++; } } std::vector guess_dets; for (const auto& [e, I] : vec_e_I) { - guess_dets.push_back(lists_->determinant(I)); + const auto& det = lists_->determinant(I); + if (core_guess_){ + if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))){ + guess_dets.push_back(det); + } + } else { + guess_dets.push_back(det); + } } // Make sure that the spin space is complete From 901d81af89fdfe7ffcd170b4450153805c924de4 Mon Sep 17 00:00:00 2001 From: marink2 Date: Fri, 26 Jan 2024 14:05:12 -0500 Subject: [PATCH 07/12] core tests and fixes --- forte/base_classes/active_space_solver.cc | 2 +- tests/methods/fci-core-1/input.dat | 41 + tests/methods/fci-core-1/output.ref | 1291 +++++++++++++++ tests/methods/fci-core-2/input.dat | 49 + tests/methods/fci-core-2/output.ref | 1726 +++++++++++++++++++++ tests/methods/tests.yaml | 2 + 6 files changed, 3110 insertions(+), 1 deletion(-) create mode 100644 tests/methods/fci-core-1/input.dat create mode 100644 tests/methods/fci-core-1/output.ref create mode 100644 tests/methods/fci-core-2/input.dat create mode 100644 tests/methods/fci-core-2/output.ref diff --git a/forte/base_classes/active_space_solver.cc b/forte/base_classes/active_space_solver.cc index 720da773b..8e484bf93 100644 --- a/forte/base_classes/active_space_solver.cc +++ b/forte/base_classes/active_space_solver.cc @@ -466,7 +466,7 @@ make_state_weights_map(std::shared_ptr options, if (core_guess_list.empty()){ core_guess = false; - } else if (core_guess_list[0] != 0 || core_guess_list[0] != 1) { + } else if (!(core_guess_list[0] != 0 || core_guess_list[0] != 1)) { psi::outfile->Printf("\n Error: wrong entry value for CORE_GUESS (%d). " "Only values of 0 or 1 are acceptable", core_guess_list[0]); diff --git a/tests/methods/fci-core-1/input.dat b/tests/methods/fci-core-1/input.dat new file mode 100644 index 000000000..b7984670f --- /dev/null +++ b/tests/methods/fci-core-1/input.dat @@ -0,0 +1,41 @@ +# LiH 6-31g basis FCI core excited roots +import forte + +refscf = -7.9791777935853290 +reffci = -5.851395993559 +reffci_avg = -5.5360452551438 + +molecule { +0 1 +Li +H 1 R + +R = 3.0 +units bohr +} + +set { + basis 6-31g + scf_type pk + e_convergence 12 +} + +set forte { + active_space_solver genci + core_guess 1 +} + +energy('scf') +compare_values(refscf, variable("CURRENT ENERGY"),11, "SCF energy") #TEST + +energy('forte') +compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST + +set forte { + active_space_solver genci + avg_state [[1,1,3]] + core_guess [1] +} + +energy('forte') +compare_values(reffci_avg, variable("CURRENT ENERGY"),11, "FCI avg energy") #TEST diff --git a/tests/methods/fci-core-1/output.ref b/tests/methods/fci-core-1/output.ref new file mode 100644 index 000000000..72acd5570 --- /dev/null +++ b/tests/methods/fci-core-1/output.ref @@ -0,0 +1,1291 @@ + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.9a1.dev58 + + Git: Rev {master} 2e41937 dirty + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 26 January 2024 01:46PM + + Process ID: 2867949 + Host: head + PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 + Memory: 500.0 MiB + Threads: 16 + + ==> Input File <== + +-------------------------------------------------------------------------- +# LiH 6-31g basis FCI core excited roots +import forte + +refscf = -7.9791777935853290 +reffci = -5.851395993559 +reffci_avg = -5.5360452551438 + +molecule { +0 1 +Li +H 1 R + +R = 3.0 +units bohr +} + +set { + basis 6-31g + scf_type pk + e_convergence 12 +} + +set forte { + active_space_solver genci + core_guess 1 +} + +energy('scf') +compare_values(refscf, variable("CURRENT ENERGY"),11, "SCF energy") #TEST + +energy('forte') +compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST + +set forte { + active_space_solver genci + avg_state [[1,1,3]] + core_guess [1] +} + +energy('forte') +compare_values(reffci_avg, variable("CURRENT ENERGY"),11, "FCI avg energy") #TEST +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:46:46 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-06 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333951 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42149e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63531e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -2.66454e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358532 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915337 + Two-Electron Energy = 3.4713871276062100 + Total Energy = -7.9791777935853236 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:46:46 2024 +Module time: + user time = 1.06 seconds = 0.02 minutes + system time = 0.11 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 1.06 seconds = 0.02 minutes + system time = 0.11 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes + SCF energy............................................................................PASSED + +Scratch directory: /tmp/ + + Forte + ---------------------------------------------------------------------------- + A suite of quantum chemistry methods for strongly correlated electrons + + git branch: core-dl - git commit: bcf73ed4 + + Developed by: + Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, + Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, + Nan He, Nicholas Stair, Shuhe Wang, Renke Huang + ---------------------------------------------------------------------------- + + + Preparing forte objects from a Psi4 Wavefunction object + No reference wave function provided for Forte. Computing SCF orbitals using Psi4 ... + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:46:46 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270786 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358167 -2.42142e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63531e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -2.66454e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358533 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915355 + Two-Electron Energy = 3.4713871276062078 + Total Energy = -7.9791777935853272 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:46:47 2024 +Module time: + user time = 0.90 seconds = 0.01 minutes + system time = 0.04 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 2.03 seconds = 0.03 minutes + system time = 0.15 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes + + + ==> MO Space Information <== + + ------------------------------------------------- + A1 A2 B1 B2 Sum + ------------------------------------------------- + FROZEN_DOCC 0 0 0 0 0 + RESTRICTED_DOCC 0 0 0 0 0 + GAS1 7 0 2 2 11 + GAS2 0 0 0 0 0 + GAS3 0 0 0 0 0 + GAS4 0 0 0 0 0 + GAS5 0 0 0 0 0 + GAS6 0 0 0 0 0 + RESTRICTED_UOCC 0 0 0 0 0 + FROZEN_UOCC 0 0 0 0 0 + Total 7 0 2 2 11 + ------------------------------------------------- => Loading Basis Set <= + + Name: STO-3G + Role: ORBITAL + Keyword: MINAO_BASIS + atoms 1 entry LI line 31 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + atoms 2 entry H line 19 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + + + State Singlet (Ms = 0) A1 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 1.000000000000 + Forte will use psi4 integrals + + ==> Primary Basis Set Summary <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + + JK created using conventional PK integrals + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 400 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + + + ==> Integral Transformation <== + + Number of molecular orbitals: 11 + Number of correlated molecular orbitals: 11 + Number of frozen occupied orbitals: 0 + Number of frozen unoccupied orbitals: 0 + Two-electron integral type: Conventional + + + Computing Conventional Integrals Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + + Integral transformation done. 0.00126449 s + Reading the two-electron integrals from disk + Size of two-electron integrals: 0.000327 GB + Timing for conventional integral transformation: 0.014 s. + Timing for freezing core and virtual orbitals: 0.000 s. + Timing for computing conventional integrals: 0.014 s. + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 937 + Symmetry 0 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 8 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 4 1 * + 4 3 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + triplet 0 -5.840205729903 +2.000000 removed + singlet 0 -5.811776142909 +0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 937 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.811776142909 5.811776142909 0.241069835550 1 + 1 -5.847583026992 0.035806884084 0.063546491798 2 + 2 -5.850402023236 0.002818996243 0.027422613376 3 + 3 -5.851112851414 0.000710828178 0.015765460677 4 + 4 -5.851347149152 0.000234297738 0.007407316128 5 + 5 -5.851390682640 0.000043533488 0.002738089445 6 + 6 -5.851395556614 0.000004873974 0.000764900233 7 + 7 -5.851395946502 0.000000389888 0.000274531821 8 + 8 -5.851395989960 0.000000043458 0.000079854688 9 + 9 -5.851395993220 0.000000003260 0.000025050247 10 + 10 -5.851395993501 0.000000000281 0.000007828632 3 + 11 -5.851395993553 0.000000000052 0.000003485680 4 + 12 -5.851395993558 0.000000000005 0.000001113279 5 + 13 -5.851395993558 0.000000000001 0.000000378554 6 + --------------------------------------------------------------------------------- + Timing for CI: 0.005 s. + + ==> Root No. 0 <== + + a2b0000 00 00 -0.60170535 + b2a0000 00 00 -0.60170535 + b200a00 00 00 0.27835264 + a200b00 00 00 0.27835264 + b20a000 00 00 -0.16664808 + a20b000 00 00 -0.16664808 + + Total Energy: -5.851395993558, : 0.000000 + + ==> Energy Summary <== + + Multi.(2ms) Irrep. No. Energy + -------------------------------------------------------- + 1 ( 0) A1 0 -5.851395993558 0.000000 + -------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.950538 2A1 1.054261 3A1 0.934205 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 + 5A1 0.001408 6A1 0.000346 7A1 0.000146 + 2B1 0.000033 2B2 0.000033 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A1 0.00000000 0.00000000 -0.17624486 0.17624486 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.950538 2A1 1.054261 3A1 0.934205 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 + 5A1 0.001408 6A1 0.000346 7A1 0.000146 + 2B1 0.000033 2B2 0.000033 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A1 -7.15825467 0.00000000 0.00000000 -7.15825467 0.00000000 -12.11511853 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + Time to prepare integrals: 0.165 seconds + Time to run job : 0.119 seconds + Total : 0.284 seconds + FCI energy............................................................................PASSED + +Scratch directory: /tmp/ + + Forte + ---------------------------------------------------------------------------- + A suite of quantum chemistry methods for strongly correlated electrons + + git branch: core-dl - git commit: bcf73ed4 + + Developed by: + Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, + Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, + Nan He, Nicholas Stair, Shuhe Wang, Renke Huang + ---------------------------------------------------------------------------- + + + Preparing forte objects from a Psi4 Wavefunction object + No reference wave function provided for Forte. Computing SCF orbitals using Psi4 ... + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:46:47 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270785 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63798e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -1.95399e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358532 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915230 + Two-Electron Energy = 3.4713871276062007 + Total Energy = -7.9791777935853219 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:46:47 2024 +Module time: + user time = 0.93 seconds = 0.02 minutes + system time = 0.00 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 4.97 seconds = 0.08 minutes + system time = 1.94 seconds = 0.03 minutes + total time = 1 seconds = 0.02 minutes + + + ==> MO Space Information <== + + ------------------------------------------------- + A1 A2 B1 B2 Sum + ------------------------------------------------- + FROZEN_DOCC 0 0 0 0 0 + RESTRICTED_DOCC 0 0 0 0 0 + GAS1 7 0 2 2 11 + GAS2 0 0 0 0 0 + GAS3 0 0 0 0 0 + GAS4 0 0 0 0 0 + GAS5 0 0 0 0 0 + GAS6 0 0 0 0 0 + RESTRICTED_UOCC 0 0 0 0 0 + FROZEN_UOCC 0 0 0 0 0 + Total 7 0 2 2 11 + ------------------------------------------------- => Loading Basis Set <= + + Name: STO-3G + Role: ORBITAL + Keyword: MINAO_BASIS + atoms 1 entry LI line 31 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + atoms 2 entry H line 19 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + + + State Singlet (Ms = 0) A2 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.333333333333 + 0.333333333333 + 0.333333333333 + Forte will use psi4 integrals + + ==> Primary Basis Set Summary <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + + JK created using conventional PK integrals + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 400 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + + + ==> Integral Transformation <== + + Number of molecular orbitals: 11 + Number of correlated molecular orbitals: 11 + Number of frozen occupied orbitals: 0 + Number of frozen unoccupied orbitals: 0 + Two-electron integral type: Conventional + + + Computing Conventional Integrals Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + + Integral transformation done. 0.00126170 s + Reading the two-electron integrals from disk + Size of two-electron integrals: 0.000327 GB + Timing for conventional integral transformation: 0.014 s. + Timing for freezing core and virtual orbitals: 0.000 s. + Timing for computing conventional integrals: 0.014 s. + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 576 + Symmetry 1 + Multiplicity 1 + Number of roots 3 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 144 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 48 1 * + 72 3 + 24 5 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + quintet 0 -5.629811866596 +6.000000 removed + triplet 0 -5.599721293174 +2.000000 removed + triplet 1 -5.591037530635 +2.000000 removed + triplet 2 -5.577984152977 +2.000000 removed + singlet 0 -5.573906151772 -0.000000 added + singlet 1 -5.564922560341 -0.000000 added + quintet 1 -5.462330233694 +6.000000 removed + triplet 3 -5.461756320053 +2.000000 removed + quintet 2 -5.457521212919 +6.000000 removed + singlet 2 -5.446840348210 -0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 576 + Number of roots 3 + Maximum number of iterations 100 + Collapse subspace size 6 + Maximum subspace size 30 + -------------------------------------------------------- + + Davidson-Liu solver: adding 3 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.528556353441 5.573906151772 0.168374899992 3 + 1 -5.536011088301 0.008099075886 0.010818901627 6 + 2 -5.536042161552 0.000032676820 0.002873614480 9 + 3 -5.536044733715 0.000005460439 0.000931308518 12 + 4 -5.536045119507 0.000000859390 0.000394671265 15 + 5 -5.536045217325 0.000000264456 0.000356505607 18 + 6 -5.536045250173 0.000000092899 0.000139294269 21 + 7 -5.536045254775 0.000000013385 0.000045263268 24 + 8 -5.536045255117 0.000000001005 0.000011561908 27 + 9 -5.536045255143 0.000000000075 0.000002577101 30 + 10 -5.536045255144 0.000000000003 0.000000576557 9 + 11 -5.536045255144 0.000000000000 0.000000211666 12 + --------------------------------------------------------------------------------- + Timing for CI: 0.131 s. + + ==> Root No. 0 <== + + aa00000 b0 b0 -0.31662158 + bb00000 a0 a0 -0.31662158 + bb00000 a0 0a -0.27809955 + aa00000 b0 0b -0.27809955 + aa00000 0b b0 -0.27809955 + bb00000 0a a0 -0.27809955 + aa00000 0b 0b -0.21429524 + bb00000 0a 0a -0.21429524 + ab00000 b0 a0 0.15831079 + ab00000 a0 b0 -0.15831079 + ba00000 a0 b0 0.15831079 + ba00000 b0 a0 -0.15831079 + ba00000 a0 0b 0.14896167 + ba00000 0b a0 -0.14896167 + ab00000 b0 0a 0.14896167 + ab00000 0a b0 -0.14896167 + ba00000 b0 0a -0.12913787 + ba00000 0a b0 0.12913787 + ab00000 0b a0 0.12913787 + ab00000 a0 0b -0.12913787 + ab00000 0b 0a 0.10714762 + ab00000 0a 0b -0.10714762 + ba00000 0a 0b 0.10714762 + ba00000 0b 0a -0.10714762 + + Total Energy: -5.580700229332, : 0.000000 + + ==> Root No. 1 <== + + ab00000 a0 b0 0.26385993 + ba00000 b0 a0 0.26385993 + ab00000 b0 a0 0.26385993 + ba00000 a0 b0 0.26385993 + ba00000 0b a0 0.25347690 + ab00000 0a b0 0.25347690 + ba00000 a0 0b 0.25347690 + ab00000 b0 0a 0.25347690 + ba00000 b0 0a 0.24193452 + ab00000 a0 0b 0.24193452 + ba00000 0a b0 0.24193452 + ab00000 0b a0 0.24193452 + ba00000 0b 0a 0.19715832 + ab00000 0a 0b 0.19715832 + ab00000 0b 0a 0.19715832 + ba00000 0a 0b 0.19715832 + + Total Energy: -5.572456743531, : 0.000000 + + ==> Root No. 2 <== + + ab00000 0a b0 -0.33532182 + ab00000 b0 0a 0.33532182 + ba00000 a0 0b 0.33532182 + ba00000 0b a0 -0.33532182 + ba00000 b0 0a 0.33190179 + ba00000 0a b0 -0.33190179 + ab00000 0b a0 -0.33190179 + ab00000 a0 0b 0.33190179 + + Total Energy: -5.454978792568, : 0.000000 + + ==> Energy Summary <== + + Multi.(2ms) Irrep. No. Energy + -------------------------------------------------------- + 1 ( 0) A2 0 -5.580700229332 0.000000 + 1 ( 0) A2 1 -5.572456743531 0.000000 + 1 ( 0) A2 2 -5.454978792568 0.000000 + -------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 0.999995 2A1 0.999502 1B2 0.998245 + 1B1 0.998245 2B2 0.001755 2B1 0.001755 + 3A1 0.000468 4A1 0.000033 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.058227 1B1 0.997728 1B2 0.997728 + 2A1 0.941504 2B2 0.002273 2B1 0.002273 + 3A1 0.000210 4A1 0.000057 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.055392 2A1 0.942938 1B2 0.503521 + 1B1 0.503521 2B1 0.496481 2B2 0.496481 + 3A1 0.001122 4A1 0.000543 5A1 0.000002 + 6A1 0.000000 7A1 0.000000 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A2 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A2 0.00000000 0.00000000 0.08124861 0.08124861 + 1A2 0.00000000 0.00000000 0.12854893 0.12854893 + 2A2 0.00000000 0.00000000 0.17177022 0.17177022 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 0.999995 2A1 0.999502 1B2 0.998245 + 1B1 0.998245 2B2 0.001755 2B1 0.001755 + 3A1 0.000468 4A1 0.000033 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.058227 1B1 0.997728 1B2 0.997728 + 2A1 0.941504 2B2 0.002273 2B1 0.002273 + 3A1 0.000210 4A1 0.000057 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.055392 2A1 0.942938 1B2 0.503521 + 1B1 0.503521 2B1 0.496481 2B2 0.496481 + 3A1 0.001122 4A1 0.000543 5A1 0.000002 + 6A1 0.000000 7A1 0.000000 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A2 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A2 -11.87204394 0.00000000 0.00000000 -11.87204394 0.00000000 -6.06124156 + 1A2 -11.71324718 0.00000000 0.00000000 -11.71324718 0.00000000 -5.79664419 + 2A2 -25.65884281 0.00000000 0.00000000 -25.65884281 0.00000000 -12.58391770 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + Time to prepare integrals: 0.152 seconds + Time to run job : 0.242 seconds + Total : 0.394 seconds + FCI avg energy........................................................................PASSED + + Psi4 stopped on: Friday, 26 January 2024 01:46PM + Psi4 wall time for execution: 0:00:00.96 + +*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/methods/fci-core-2/input.dat b/tests/methods/fci-core-2/input.dat new file mode 100644 index 000000000..ed7ff07dd --- /dev/null +++ b/tests/methods/fci-core-2/input.dat @@ -0,0 +1,49 @@ +# LiH 6-31g basis FCI lowest core excited root for each irrep +import forte + +refscf = -7.9791777935853272 +reffci = -7.9981415340890000 +reffciC1 = -5.8513959935580000 +reffciC2 = -5.5724567435310000 +reffciC3 = -5.7763575117780000 +reffciC4 = -5.7763575117780000 + + +molecule { +0 1 +Li +H 1 R + +R = 3.0 +units bohr +} + +set { + basis 6-31g + scf_type pk + e_convergence 12 +} + +set forte { + active_space_solver genci + avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] + core_guess [0, 1, 1, 1, 1] +} + +energy('scf') +compare_values(refscf, variable("CURRENT ENERGY"),11, "SCF energy") #TEST + +energy('forte') +compare_values(reffciC1, variable("ENERGY ROOT 0 1A1"),11, "FCI energy core 0A1") #TEST +compare_values(reffciC2, variable("ENERGY ROOT 0 1A2"),11, "FCI energy core 0A2") #TEST +compare_values(reffciC3, variable("ENERGY ROOT 0 1B1"),11, "FCI energy core 0B1") #TEST +compare_values(reffciC4, variable("ENERGY ROOT 0 1B2"),11, "FCI energy core 0B2") #TEST + +set forte { + active_space_solver genci + avg_state [[0,1,1]] + core_guess [0] +} + +energy('forte') +compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST diff --git a/tests/methods/fci-core-2/output.ref b/tests/methods/fci-core-2/output.ref new file mode 100644 index 000000000..90b5f71da --- /dev/null +++ b/tests/methods/fci-core-2/output.ref @@ -0,0 +1,1726 @@ + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.9a1.dev58 + + Git: Rev {master} 2e41937 dirty + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 26 January 2024 01:36PM + + Process ID: 2866174 + Host: head + PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 + Memory: 500.0 MiB + Threads: 16 + + ==> Input File <== + +-------------------------------------------------------------------------- +# LiH 6-31g basis FCI lowest core excited root for each irrep +import forte + +refscf = -7.9791777935853272 +reffci = -7.9981415340890000 +reffciC1 = -5.8513959935580000 +reffciC2 = -5.5724567435310000 +reffciC3 = -5.7763575117780000 +reffciC4 = -5.7763575117780000 + + +molecule { +0 1 +Li +H 1 R + +R = 3.0 +units bohr +} + +set { + basis 6-31g + scf_type pk + e_convergence 12 +} + +set forte { + active_space_solver genci + avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] + core_guess [0, 1, 1, 1, 1] +} + +energy('scf') +compare_values(refscf, variable("CURRENT ENERGY"),11, "SCF energy") #TEST + +energy('forte') +compare_values(reffciC1, variable("ENERGY ROOT 0 1A1"),11, "FCI energy core 0A1") #TEST +compare_values(reffciC2, variable("ENERGY ROOT 0 1A2"),11, "FCI energy core 0A2") #TEST +compare_values(reffciC3, variable("ENERGY ROOT 0 1B1"),11, "FCI energy core 0B1") #TEST +compare_values(reffciC4, variable("ENERGY ROOT 0 1B2"),11, "FCI energy core 0B2") #TEST + +set forte { + active_space_solver genci + avg_state [[0,1,1]] + core_guess [0] +} + +energy('forte') +compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:36:48 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-06 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270788 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63798e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -3.10862e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358533 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915408 + Two-Electron Energy = 3.4713871276062132 + Total Energy = -7.9791777935853272 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:36:48 2024 +Module time: + user time = 1.05 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 1.05 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes + SCF energy............................................................................PASSED + +Scratch directory: /tmp/ + + Forte + ---------------------------------------------------------------------------- + A suite of quantum chemistry methods for strongly correlated electrons + + git branch: core-dl - git commit: bcf73ed4 + + Developed by: + Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, + Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, + Nan He, Nicholas Stair, Shuhe Wang, Renke Huang + ---------------------------------------------------------------------------- + + + Preparing forte objects from a Psi4 Wavefunction object + No reference wave function provided for Forte. Computing SCF orbitals using Psi4 ... + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:36:48 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270782 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42140e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63087e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -3.55271e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358533 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915390 + Two-Electron Energy = 3.4713871276062083 + Total Energy = -7.9791777935853307 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:36:48 2024 +Module time: + user time = 0.91 seconds = 0.02 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 2.02 seconds = 0.03 minutes + system time = 0.16 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes + + + ==> MO Space Information <== + + ------------------------------------------------- + A1 A2 B1 B2 Sum + ------------------------------------------------- + FROZEN_DOCC 0 0 0 0 0 + RESTRICTED_DOCC 0 0 0 0 0 + GAS1 7 0 2 2 11 + GAS2 0 0 0 0 0 + GAS3 0 0 0 0 0 + GAS4 0 0 0 0 0 + GAS5 0 0 0 0 0 + GAS6 0 0 0 0 0 + RESTRICTED_UOCC 0 0 0 0 0 + FROZEN_UOCC 0 0 0 0 0 + Total 7 0 2 2 11 + ------------------------------------------------- => Loading Basis Set <= + + Name: STO-3G + Role: ORBITAL + Keyword: MINAO_BASIS + atoms 1 entry LI line 31 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + atoms 2 entry H line 19 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + + + State Singlet (Ms = 0) A1 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.200000000000 + State Singlet (Ms = 0) A1 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.200000000000 + State Singlet (Ms = 0) A2 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.200000000000 + State Singlet (Ms = 0) B1 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.200000000000 + State Singlet (Ms = 0) B2 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 0.200000000000 + Forte will use psi4 integrals + + ==> Primary Basis Set Summary <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + + JK created using conventional PK integrals + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 400 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + + + ==> Integral Transformation <== + + Number of molecular orbitals: 11 + Number of correlated molecular orbitals: 11 + Number of frozen occupied orbitals: 0 + Number of frozen unoccupied orbitals: 0 + Two-electron integral type: Conventional + + + Computing Conventional Integrals Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + + Integral transformation done. 0.00109947 s + Reading the two-electron integrals from disk + Size of two-electron integrals: 0.000327 GB + Timing for conventional integral transformation: 0.013 s. + Timing for freezing core and virtual orbitals: 0.000 s. + Timing for computing conventional integrals: 0.013 s. + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 937 + Symmetry 0 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + Initial guess space is incomplete. + Adding 1 determinant(s). + + ==> Initial Guess <== + + Initial guess determinants: 51 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 30 1 * + 21 3 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + singlet 0 -7.994396625656 +0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 937 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -7.994396625656 7.994396625656 0.098497668558 1 + 1 -7.998059651401 0.003663025744 0.007329398666 2 + 2 -7.998136158566 0.000076507165 0.002288794736 3 + 3 -7.998140516617 0.000004358051 0.000670115379 4 + 4 -7.998141411991 0.000000895375 0.000334608239 5 + 5 -7.998141527680 0.000000115689 0.000073066252 6 + 6 -7.998141533647 0.000000005967 0.000021034671 7 + 7 -7.998141534077 0.000000000430 0.000004975906 8 + 8 -7.998141534089 0.000000000012 0.000000631589 9 + 9 -7.998141534089 0.000000000000 0.000000092912 10 + --------------------------------------------------------------------------------- + Timing for CI: 0.005 s. + + ==> Root No. 0 <== + + 2200000 00 00 -0.98715864 + + Total Energy: -7.998141534089, : -0.000000 + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 937 + Symmetry 0 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 8 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 4 1 * + 4 3 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + triplet 0 -5.840205729903 +2.000000 removed + singlet 0 -5.811776142909 +0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 937 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.811776142909 5.811776142909 0.241069835550 1 + 1 -5.847583026992 0.035806884084 0.063546491798 2 + 2 -5.850402023236 0.002818996243 0.027422613376 3 + 3 -5.851112851414 0.000710828178 0.015765460677 4 + 4 -5.851347149152 0.000234297738 0.007407316128 5 + 5 -5.851390682640 0.000043533488 0.002738089445 6 + 6 -5.851395556614 0.000004873974 0.000764900233 7 + 7 -5.851395946502 0.000000389888 0.000274531821 8 + 8 -5.851395989960 0.000000043458 0.000079854688 9 + 9 -5.851395993220 0.000000003260 0.000025050247 10 + 10 -5.851395993501 0.000000000281 0.000007828632 3 + 11 -5.851395993553 0.000000000052 0.000003485680 4 + 12 -5.851395993558 0.000000000005 0.000001113279 5 + 13 -5.851395993558 0.000000000001 0.000000378554 6 + --------------------------------------------------------------------------------- + Timing for CI: 0.006 s. + + ==> Root No. 0 <== + + b2a0000 00 00 -0.60170535 + a2b0000 00 00 -0.60170535 + a200b00 00 00 0.27835264 + b200a00 00 00 0.27835264 + a20b000 00 00 -0.16664808 + b20a000 00 00 -0.16664808 + + Total Energy: -5.851395993558, : 0.000000 + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 576 + Symmetry 1 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 42 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 14 1 * + 21 3 + 7 5 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + quintet 0 -5.607016060409 +6.000000 removed + triplet 0 -5.573887883673 +2.000000 removed + triplet 1 -5.547722131900 +2.000000 removed + triplet 2 -5.540851153954 +2.000000 removed + singlet 0 -5.529350461793 -0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 576 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.529350461793 5.529350461793 0.219935788135 1 + 1 -5.570168674425 0.040818212632 0.065459391962 2 + 2 -5.572219803078 0.002051128653 0.020359516237 3 + 3 -5.572442503257 0.000222700179 0.004278679320 4 + 4 -5.572454570530 0.000012067273 0.001556816524 5 + 5 -5.572456384923 0.000001814393 0.000690881020 6 + 6 -5.572456718816 0.000000333893 0.000194931955 7 + 7 -5.572456740241 0.000000021425 0.000065540001 8 + 8 -5.572456743377 0.000000003137 0.000020550312 9 + 9 -5.572456743520 0.000000000142 0.000003376209 10 + 10 -5.572456743528 0.000000000009 0.000001362520 3 + 11 -5.572456743531 0.000000000002 0.000000768178 4 + 12 -5.572456743531 0.000000000000 0.000000120247 5 + --------------------------------------------------------------------------------- + Timing for CI: 0.004 s. + + ==> Root No. 0 <== + + ba00000 a0 b0 0.26385994 + ab00000 b0 a0 0.26385994 + ba00000 b0 a0 0.26385994 + ab00000 a0 b0 0.26385994 + ab00000 b0 0a 0.25347691 + ba00000 a0 0b 0.25347691 + ab00000 0a b0 0.25347691 + ba00000 0b a0 0.25347691 + ab00000 0b a0 0.24193451 + ba00000 0a b0 0.24193451 + ab00000 a0 0b 0.24193451 + ba00000 b0 0a 0.24193451 + ba00000 0a 0b 0.19715833 + ab00000 0b 0a 0.19715833 + ba00000 0b 0a 0.19715833 + ab00000 0a 0b 0.19715833 + + Total Energy: -5.572456743531, : 0.000000 + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 756 + Symmetry 2 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 36 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 13 1 * + 18 3 + 5 5 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + triplet 0 -5.758588328386 +2.000000 removed + singlet 0 -5.740671871501 -0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 756 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.740671871501 5.740671871501 0.217673849923 1 + 1 -5.772514045628 0.031842174127 0.059297299243 2 + 2 -5.775296681341 0.002782635713 0.026181069934 3 + 3 -5.775982086091 0.000685404749 0.015736838840 4 + 4 -5.776281624826 0.000299538735 0.009021692520 5 + 5 -5.776348451795 0.000066826970 0.003710648932 6 + 6 -5.776356649866 0.000008198070 0.000945522344 7 + 7 -5.776357408134 0.000000758269 0.000356850461 8 + 8 -5.776357488352 0.000000080217 0.000127325428 9 + 9 -5.776357505525 0.000000017174 0.000066367686 10 + 10 -5.776357509024 0.000000003499 0.000028875309 3 + 11 -5.776357510600 0.000000001575 0.000027302179 4 + 12 -5.776357511339 0.000000000740 0.000014687600 5 + 13 -5.776357511663 0.000000000323 0.000011111694 6 + 14 -5.776357511755 0.000000000092 0.000004095935 7 + 15 -5.776357511773 0.000000000019 0.000002244839 8 + 16 -5.776357511777 0.000000000004 0.000000671836 9 + 17 -5.776357511778 0.000000000000 0.000000236559 10 + --------------------------------------------------------------------------------- + Timing for CI: 0.006 s. + + ==> Root No. 0 <== + + a200000 b0 00 -0.52451574 + b200000 a0 00 -0.52451574 + b200000 0a 00 -0.42354154 + a200000 0b 00 -0.42354154 + + Total Energy: -5.776357511778, : 0.000000 + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 756 + Symmetry 3 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + + ==> Initial Guess <== + + Initial guess determinants: 34 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 12 1 * + 17 3 + 5 5 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + triplet 0 -5.758541707232 +2.000000 removed + singlet 0 -5.740617642728 -0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 756 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -5.740617642728 5.740617642728 0.217753209963 1 + 1 -5.772503639166 0.031885996438 0.059390917172 2 + 2 -5.775289270472 0.002785631306 0.026284149631 3 + 3 -5.775979937490 0.000690667018 0.015757924696 4 + 4 -5.776281279034 0.000301341543 0.009067863358 5 + 5 -5.776348480112 0.000067201078 0.003723302233 6 + 6 -5.776356656953 0.000008176841 0.000936392578 7 + 7 -5.776357408200 0.000000751247 0.000357699132 8 + 8 -5.776357488299 0.000000080099 0.000127695419 9 + 9 -5.776357505511 0.000000017213 0.000066212781 10 + 10 -5.776357509015 0.000000003503 0.000028909430 3 + 11 -5.776357510594 0.000000001580 0.000027353089 4 + 12 -5.776357511337 0.000000000742 0.000014739298 5 + 13 -5.776357511663 0.000000000326 0.000011141036 6 + 14 -5.776357511755 0.000000000092 0.000004064472 7 + 15 -5.776357511774 0.000000000018 0.000002233723 8 + 16 -5.776357511777 0.000000000004 0.000000659519 9 + 17 -5.776357511778 0.000000000000 0.000000230185 10 + --------------------------------------------------------------------------------- + Timing for CI: 0.007 s. + + ==> Root No. 0 <== + + b200000 00 a0 -0.52451574 + a200000 00 b0 -0.52451574 + a200000 00 0b -0.42354154 + b200000 00 0a -0.42354154 + + Total Energy: -5.776357511778, : 0.000000 + + ==> Energy Summary <== + + Multi.(2ms) Irrep. No. Energy + -------------------------------------------------------- + 1 ( 0) A1 0 -7.998141534089 -0.000000 + -------------------------------------------------------- + 1 ( 0) A1 0 -5.851395993558 0.000000 + -------------------------------------------------------- + 1 ( 0) A2 0 -5.572456743531 0.000000 + -------------------------------------------------------- + 1 ( 0) B1 0 -5.776357511778 0.000000 + -------------------------------------------------------- + 1 ( 0) B2 0 -5.776357511778 0.000000 + -------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.999901 2A1 1.956685 3A1 0.039047 + 4A1 0.001578 1B2 0.001140 1B1 0.001140 + 5A1 0.000455 6A1 0.000031 2B1 0.000011 + 2B2 0.000011 7A1 0.000001 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A1 0.00000000 0.00000000 -2.16105595 2.16105595 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.950538 2A1 1.054261 3A1 0.934205 + 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 5A1 0.001408 6A1 0.000346 7A1 0.000146 + 2B2 0.000033 2B1 0.000033 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A1 0.00000000 0.00000000 -0.17624486 0.17624486 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.058227 1B2 0.997728 1B1 0.997728 + 2A1 0.941504 2B1 0.002273 2B2 0.002273 + 3A1 0.000210 4A1 0.000057 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A2 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A2 0.00000000 0.00000000 0.12854900 0.12854900 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.929097 2A1 0.999968 1B1 0.998830 + 3A1 0.064724 4A1 0.003033 1B2 0.001815 + 2B1 0.001246 5A1 0.001150 6A1 0.000127 + 7A1 0.000008 2B2 0.000003 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) B1 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0B1 0.00000000 0.00000000 -1.58712953 1.58712953 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.929097 2A1 0.999968 1B2 0.998830 + 3A1 0.064724 4A1 0.003033 1B1 0.001815 + 2B2 0.001246 5A1 0.001150 6A1 0.000127 + 7A1 0.000008 2B1 0.000003 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) B2 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0B2 0.00000000 0.00000000 -1.58712953 1.58712953 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.999901 2A1 1.956685 3A1 0.039047 + 4A1 0.001578 1B2 0.001140 1B1 0.001140 + 5A1 0.000455 6A1 0.000031 2B1 0.000011 + 2B2 0.000011 7A1 0.000001 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A1 -4.34491848 0.00000000 0.00000000 -4.34491848 0.00000000 -6.65998931 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.950538 2A1 1.054261 3A1 0.934205 + 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 5A1 0.001408 6A1 0.000346 7A1 0.000146 + 2B2 0.000033 2B1 0.000033 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A1 -7.15825467 0.00000000 0.00000000 -7.15825467 0.00000000 -12.11511853 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.058227 1B2 0.997728 1B1 0.997728 + 2A1 0.941504 2B1 0.002273 2B2 0.002273 + 3A1 0.000210 4A1 0.000057 5A1 0.000001 + 6A1 0.000000 7A1 0.000000 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A2 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A2 -11.71324718 0.00000000 0.00000000 -11.71324718 0.00000000 -5.79664392 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.929097 2A1 0.999968 1B1 0.998830 + 3A1 0.064724 4A1 0.003033 1B2 0.001815 + 2B1 0.001246 5A1 0.001150 6A1 0.000127 + 7A1 0.000008 2B2 0.000003 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) B1 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0B1 -12.22904114 0.00000000 0.00000000 -6.75263677 0.00000000 -7.38433792 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.929097 2A1 0.999968 1B2 0.998830 + 3A1 0.064724 4A1 0.003033 1B1 0.001815 + 2B2 0.001246 5A1 0.001150 6A1 0.000127 + 7A1 0.000008 2B1 0.000003 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) B2 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0B2 -6.75263676 0.00000000 0.00000000 -12.22904109 0.00000000 -7.38433790 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + Time to prepare integrals: 0.166 seconds + Time to run job : 0.048 seconds + Total : 0.214 seconds + FCI energy core 0A1...................................................................PASSED + FCI energy core 0A2...................................................................PASSED + FCI energy core 0B1...................................................................PASSED + FCI energy core 0B2...................................................................PASSED + +Scratch directory: /tmp/ + + Forte + ---------------------------------------------------------------------------- + A suite of quantum chemistry methods for strongly correlated electrons + + git branch: core-dl - git commit: bcf73ed4 + + Developed by: + Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, + Jeffrey B. Schriber, Tianyuan Zhang, Chenxi Cai, + Nan He, Nicholas Stair, Shuhe Wang, Renke Huang + ---------------------------------------------------------------------------- + + + Preparing forte objects from a Psi4 Wavefunction object + No reference wave function provided for Forte. Computing SCF orbitals using Psi4 ... + => Libint2 <= + + Primary basis highest AM E, G, H: 7, 7, 4 + Auxiliary basis highest AM E, G, H: 7, 7, 5 + Onebody basis highest AM E, G, H: 7, 7, 5 + Solid Harmonics ordering: gaussian + +*** tstart() called on head +*** at Fri Jan 26 13:36:48 2024 + + => Loading Basis Set <= + + Name: 6-31G + Role: ORBITAL + Keyword: BASIS + atoms 1 entry LI line 42 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + atoms 2 entry H line 26 file /home/marink2/Bin/psi4-Release/share/psi4/basis/6-31g.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 16 Threads, 500 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c2v + Full point group: C_inf_v + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + LI 0.000000000000 0.000000000000 -0.376812030371 7.016003436600 + H 0.000000000000 0.000000000000 2.623187969629 1.007825032230 + + Running in c2v symmetry. + + Rotational constants: A = ************ B = 7.59029 C = 7.59029 [cm^-1] + Rotational constants: A = ************ B = 227551.19787 C = 227551.19787 [MHz] + Nuclear repulsion = 1.000000000000000 + + Charge = 0 + Multiplicity = 1 + Electrons = 4 + Nalpha = 2 + Nbeta = 2 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-12 + Density threshold = 1.00e-08 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 375 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + Minimum eigenvalue in the overlap matrix is 8.0762560310E-02. + Reciprocal condition number of the overlap matrix is 2.7253795234E-02. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A1 7 7 + A2 0 0 + B1 2 2 + B2 2 2 + ------------------------- + Total 11 11 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -7.69069303270781 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.64331e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -2.30926e-14 1.96420e-09 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A1 -2.452770 2A1 -0.301126 + + Virtual: + + 3A1 0.009541 1B1 0.060304 1B2 0.060304 + 4A1 0.144744 5A1 0.200604 2B1 0.222031 + 2B2 0.222031 6A1 0.361677 7A1 1.318951 + + Final Occupation by Irrep: + A1 A2 B1 B2 + DOCC [ 2, 0, 0, 0 ] + NA [ 2, 0, 0, 0 ] + NB [ 2, 0, 0, 0 ] + + @RHF Final Energy: -7.97917779358533 + + => Energetics <= + + Nuclear Repulsion Energy = 1.0000000000000000 + One-Electron Energy = -12.4505649211915355 + Two-Electron Energy = 3.4713871276062078 + Total Energy = -7.9791777935853272 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000000 0.0000000 0.0000000 + Dipole Y : 0.0000000 0.0000000 0.0000000 + Dipole Z : -3.8191273 1.4927519 -2.3263754 + Magnitude : 2.3263754 + + ------------------------------------------------------------------------------------ + +*** tstop() called on head at Fri Jan 26 13:36:49 2024 +Module time: + user time = 1.20 seconds = 0.02 minutes + system time = 0.71 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 4.48 seconds = 0.07 minutes + system time = 2.07 seconds = 0.03 minutes + total time = 1 seconds = 0.02 minutes + + + ==> MO Space Information <== + + ------------------------------------------------- + A1 A2 B1 B2 Sum + ------------------------------------------------- + FROZEN_DOCC 0 0 0 0 0 + RESTRICTED_DOCC 0 0 0 0 0 + GAS1 7 0 2 2 11 + GAS2 0 0 0 0 0 + GAS3 0 0 0 0 0 + GAS4 0 0 0 0 0 + GAS5 0 0 0 0 0 + GAS6 0 0 0 0 0 + RESTRICTED_UOCC 0 0 0 0 0 + FROZEN_UOCC 0 0 0 0 0 + Total 7 0 2 2 11 + ------------------------------------------------- => Loading Basis Set <= + + Name: STO-3G + Role: ORBITAL + Keyword: MINAO_BASIS + atoms 1 entry LI line 31 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + atoms 2 entry H line 19 file /home/marink2/Bin/psi4-Release/share/psi4/basis/sto-3g.gbs + + + State Singlet (Ms = 0) A1 GAS min: 0 0 0 0 0 0 ; GAS max: 22 0 0 0 0 0 ; weights: + 1.000000000000 + Forte will use psi4 integrals + + ==> Primary Basis Set Summary <== + + Basis Set: 6-31G + Blend: 6-31G + Number of shells: 7 + Number of basis functions: 11 + Number of Cartesian functions: 11 + Spherical Harmonics?: false + Max angular momentum: 1 + + + JK created using conventional PK integrals + Using in-core PK algorithm. + Calculation information: + Number of atoms: 2 + Number of AO shells: 7 + Number of primitives: 18 + Number of atomic orbitals: 11 + Number of basis functions: 11 + + Integral cutoff 1.00e-12 + Number of threads: 16 + + Performing in-core PK + Using 4422 doubles for integral storage. + We computed 1096 shell quartets total. + Whereas there are 406 unique shell quartets. + 169.95 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 400 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 16 + + + + ==> Integral Transformation <== + + Number of molecular orbitals: 11 + Number of correlated molecular orbitals: 11 + Number of frozen occupied orbitals: 0 + Number of frozen unoccupied orbitals: 0 + Two-electron integral type: Conventional + + + Computing Conventional Integrals Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + + Integral transformation done. 0.00121588 s + Reading the two-electron integrals from disk + Size of two-electron integrals: 0.000327 GB + Timing for conventional integral transformation: 0.014 s. + Timing for freezing core and virtual orbitals: 0.000 s. + Timing for computing conventional integrals: 0.014 s. + + ==> Possible Electron Occupations <== + + Config. Space 1 + α β + ----------------- + 1 2 2 + + ==> String Lists <== + + -------------------------------------------------------- + number of alpha electrons 2 + number of beta electrons 2 + number of alpha strings 55 + number of beta strings 55 + -------------------------------------------------------- + + ==> String-based CI Solver <== + + -------------------------------------------------------- + Print level Default + Spin adapt FALSE + Number of determinants 937 + Symmetry 0 + Multiplicity 1 + Number of roots 1 + Target root 0 + -------------------------------------------------------- + Initial guess space is incomplete. + Adding 1 determinant(s). + + ==> Initial Guess <== + + Initial guess determinants: 51 + + Classification of the initial guess solutions + + Number 2S+1 Selected + ------------------------ + 30 1 * + 21 3 + ------------------------ + + Spin Root Energy Status + ------------------------------------------------------- + singlet 0 -7.994396625656 +0.000000 added + ------------------------------------------------------- + + ==> Davidson-Liu Solver <== + + -------------------------------------------------------- + Print level Default + Energy convergence threshold 1.000e-12 + Residual convergence threshold 1.000e-06 + Schmidt orthogonality threshold 1.000e-12 + Schmidt discard threshold 1.000e-07 + Size of the space 937 + Number of roots 1 + Maximum number of iterations 100 + Collapse subspace size 2 + Maximum subspace size 10 + -------------------------------------------------------- + + Davidson-Liu solver: adding 1 guess vectors + Iteration Average Energy max(∆E) max(Residual) Vectors + --------------------------------------------------------------------------------- + 0 -7.994396625656 7.994396625656 0.098497668558 1 + 1 -7.998059651401 0.003663025744 0.007329398666 2 + 2 -7.998136158566 0.000076507165 0.002288794736 3 + 3 -7.998140516617 0.000004358051 0.000670115379 4 + 4 -7.998141411991 0.000000895375 0.000334608239 5 + 5 -7.998141527680 0.000000115689 0.000073066252 6 + 6 -7.998141533647 0.000000005967 0.000021034671 7 + 7 -7.998141534077 0.000000000430 0.000004975906 8 + 8 -7.998141534089 0.000000000012 0.000000631589 9 + 9 -7.998141534089 0.000000000000 0.000000092912 10 + --------------------------------------------------------------------------------- + Timing for CI: 0.005 s. + + ==> Root No. 0 <== + + 2200000 00 00 -0.98715864 + + Total Energy: -7.998141534089, : -0.000000 + + ==> Energy Summary <== + + Multi.(2ms) Irrep. No. Energy + -------------------------------------------------------- + 1 ( 0) A1 0 -7.998141534089 -0.000000 + -------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.999901 2A1 1.956685 3A1 0.039047 + 4A1 0.001578 1B2 0.001140 1B1 0.001140 + 5A1 0.000455 6A1 0.000031 2B2 0.000011 + 2B1 0.000011 7A1 0.000001 + + + ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State DM_X DM_Y DM_Z |DM| + -------------------------------------------------------------------- + 0A1 0.00000000 0.00000000 -2.16105595 2.16105595 + -------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 1.49275188 1.49275188 + -------------------------------------------------------------------- + + ==> Natural Orbitals Occupation Numbers <== + + 1A1 1.999901 2A1 1.956685 3A1 0.039047 + 4A1 0.001578 1B2 0.001140 1B1 0.001140 + 5A1 0.000455 6A1 0.000031 2B2 0.000011 + 2B1 0.000011 7A1 0.000001 + + + ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== + + State QM_XX QM_XY QM_XZ QM_YY QM_YZ QM_ZZ + -------------------------------------------------------------------------------------------------- + 0A1 -4.34491848 0.00000000 0.00000000 -4.34491848 0.00000000 -6.65998931 + -------------------------------------------------------------------------------------------------- + Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 + -------------------------------------------------------------------------------------------------- + + Time to prepare integrals: 0.159 seconds + Time to run job : 0.124 seconds + Total : 0.282 seconds + FCI energy............................................................................PASSED + + Psi4 stopped on: Friday, 26 January 2024 01:36PM + Psi4 wall time for execution: 0:00:00.81 + +*** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/methods/tests.yaml b/tests/methods/tests.yaml index 68117c1b7..1216ba66e 100644 --- a/tests/methods/tests.yaml +++ b/tests/methods/tests.yaml @@ -232,6 +232,8 @@ external_solver: fci: short: - fci-1 # moved to pytest + - fci-core-1 + - fci-core-2 medium: - fci-2 - fci-3 From 759b538d9b7e3bd942a25ca36f49486b31a57f4f Mon Sep 17 00:00:00 2001 From: Kevin Marin <45517485+marink2@users.noreply.github.com> Date: Fri, 26 Jan 2024 17:10:34 -0500 Subject: [PATCH 08/12] pull ready --- forte/sci/tdci.cc | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/forte/sci/tdci.cc b/forte/sci/tdci.cc index 716df86e8..2faa11c9e 100644 --- a/forte/sci/tdci.cc +++ b/forte/sci/tdci.cc @@ -46,7 +46,7 @@ using namespace psi; /* CHEEV prototype */ extern "C" { -extern void zheev_(char* jobz, char* uplo, int* n, std::complex* a, int* lda, double* w, +extern void zheev(char* jobz, char* uplo, int* n, std::complex* a, int* lda, double* w, std::complex* work, int* lwork, double* rwork, int* info); } @@ -968,7 +968,7 @@ void TDCI::propagate_lanczos(std::shared_ptr C0, SharedMatrix H) { char jobz = 'V'; char uplo = 'L'; - zheev_(&jobz, &uplo, &n, Hs.data(), &lda, w.data(), work.data(), &lwork, rwork.data(), + zheev(&jobz, &uplo, &n, Hs.data(), &lda, w.data(), work.data(), &lwork, rwork.data(), &info); // Evecs are stored in Hs, let's unpack it and the energy From bb1db16c4333f45f4f133bc0f8dc039aa71df944 Mon Sep 17 00:00:00 2001 From: marink2 Date: Mon, 29 Jan 2024 06:14:13 -0500 Subject: [PATCH 09/12] documentation --- docs/source/options.rst | 8 + forte/base_classes/active_space_method.h | 2 +- forte/base_classes/active_space_solver.cc | 5 +- forte/base_classes/state_info.h | 4 +- forte/fci/fci_solver_initial_guess.cc | 6 +- forte/genci/genci_solver_initial_guess.cc | 6 +- forte/sparse_ci/sparse_initial_guess.cc | 9 +- forte/sparse_ci/sparse_initial_guess.h | 3 +- tests/methods/fci-core-1/output.ref | 278 +++++++++++----------- tests/methods/fci-core-2/output.ref | 218 ++++++++--------- 10 files changed, 282 insertions(+), 257 deletions(-) diff --git a/docs/source/options.rst b/docs/source/options.rst index de5446476..cdff16906 100644 --- a/docs/source/options.rst +++ b/docs/source/options.rst @@ -1863,6 +1863,14 @@ Type: int Default value: 10 +**CORE_GUESS** + +Integer boolean. Include determinants with single- and none-occupation in the first orbital position as the initial guess space for the DL solver + +Type: int_list + +Default value: [0] + **PRINT_NO** Print the NO from the rdm of FCI diff --git a/forte/base_classes/active_space_method.h b/forte/base_classes/active_space_method.h index 3c4739502..b6fe1c3c0 100644 --- a/forte/base_classes/active_space_method.h +++ b/forte/base_classes/active_space_method.h @@ -382,7 +382,7 @@ class ActiveSpaceMethod { /// The maximum number of iterations size_t maxiter_ = 100; - /// Use core determinants as initial guess? + /// Use core determinants as initial guess for Davidson-Liu? bool core_guess_ = false; /// The root used to compute properties (zero based, default = 0) diff --git a/forte/base_classes/active_space_solver.cc b/forte/base_classes/active_space_solver.cc index 8e484bf93..260f1c255 100644 --- a/forte/base_classes/active_space_solver.cc +++ b/forte/base_classes/active_space_solver.cc @@ -142,7 +142,8 @@ const std::map>& ActiveSpaceSolver::compute_energ method->set_e_convergence(e_convergence_); method->set_r_convergence(r_convergence_); method->set_maxiter(maxiter_); - // set boolean for using core determinants in Davidson-Liu algorithm. + + // set boolean for using core determinants in Davidson-Liu algorithm method->set_core_guess(state.core_guess()); if (read_initial_guess_) { @@ -464,6 +465,7 @@ make_state_weights_map(std::shared_ptr options, } } + // if 'CORE_GUESS' list is given convert valid first 'CORE_GUESS' entry to boolean if (core_guess_list.empty()){ core_guess = false; } else if (!(core_guess_list[0] != 0 || core_guess_list[0] != 1)) { @@ -577,6 +579,7 @@ make_state_weights_map(std::shared_ptr options, } } + // if 'CORE_GUESS' list is given convert valid 'CORE_GUESS' entries to boolean if (core_guess_list.empty()){ core_guess = false; } else if (core_guess_list.size() != nentry) { diff --git a/forte/base_classes/state_info.h b/forte/base_classes/state_info.h index d93261ead..21ea3a17f 100644 --- a/forte/base_classes/state_info.h +++ b/forte/base_classes/state_info.h @@ -62,7 +62,7 @@ class StateInfo { int twice_ms() const; /// return the irrep int irrep() const; - /// return the core guess bool + /// return the bool value for running Davidson-Liu with core determinants bool core_guess() const; /// return the multiplicity symbol const std::string& multiplicity_label() const; @@ -100,7 +100,7 @@ class StateInfo { int twice_ms_; // Irrep int irrep_; - // core guess + /// Use core determinants as initial guess for Davidson-Liu? bool core_guess_; // Irrep label std::string irrep_label_; diff --git a/forte/fci/fci_solver_initial_guess.cc b/forte/fci/fci_solver_initial_guess.cc index 86289cb18..4f186480a 100644 --- a/forte/fci/fci_solver_initial_guess.cc +++ b/forte/fci/fci_solver_initial_guess.cc @@ -63,6 +63,7 @@ std::vector FCISolver::initial_guess_generate_dets(std::shared_ptr< vec_e_I.begin(), vec_e_I.end(), [&e](const std::tuple& t) { return e < std::get<0>(t); }); vec_e_I.insert(it, std::make_tuple(e, I)); + // Do not update the maximum energy threshold if using core determinants as initial guess if (!(core_guess_)){ emax = std::get<0>(vec_e_I.back()); } @@ -73,6 +74,8 @@ std::vector FCISolver::initial_guess_generate_dets(std::shared_ptr< std::vector guess_dets; for (const auto& [e, I] : vec_e_I) { const auto& det = lists_->determinant(I, symmetry_); + // If using core determinants as initial guess include those with + // single and double holes in first bit position if (core_guess_){ if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))){ guess_dets.push_back(det); @@ -108,7 +111,8 @@ FCISolver::initial_guess_det(std::shared_ptr diag, size_t num_guess // here we use a standard guess procedure return find_initial_guess_det(guess_dets, guess_dets_pos, num_guess_states, fci_ints, state().multiplicity(), true, print_ >= PrintLevel::Default, - std::vector>>()); + std::vector>>(), + core_guess_); } sparse_mat FCISolver::initial_guess_csf(std::shared_ptr diag, diff --git a/forte/genci/genci_solver_initial_guess.cc b/forte/genci/genci_solver_initial_guess.cc index cc0b91846..1df8c7284 100644 --- a/forte/genci/genci_solver_initial_guess.cc +++ b/forte/genci/genci_solver_initial_guess.cc @@ -63,6 +63,7 @@ std::vector GenCISolver::initial_guess_generate_dets(std::shared_pt vec_e_I.begin(), vec_e_I.end(), [&e](const std::tuple& t) { return e < std::get<0>(t); }); vec_e_I.insert(it, std::make_tuple(e, I)); + // Do not update the maximum energy threshold if using core determinants as initial guess if (!(core_guess_)){ emax = std::get<0>(vec_e_I.back()); } @@ -73,6 +74,8 @@ std::vector GenCISolver::initial_guess_generate_dets(std::shared_pt std::vector guess_dets; for (const auto& [e, I] : vec_e_I) { const auto& det = lists_->determinant(I); + // If using core determinants as initial guess include those with + // single and double holes in first bit position if (core_guess_){ if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))){ guess_dets.push_back(det); @@ -108,7 +111,8 @@ GenCISolver::initial_guess_det(std::shared_ptr diag, size_t num_gue // here we use a standard guess procedure return find_initial_guess_det(guess_dets, guess_dets_pos, num_guess_states, fci_ints, state().multiplicity(), true, print_ >= PrintLevel::Default, - std::vector>>()); + std::vector>>(), + core_guess_); } sparse_mat GenCISolver::initial_guess_csf(std::shared_ptr diag, diff --git a/forte/sparse_ci/sparse_initial_guess.cc b/forte/sparse_ci/sparse_initial_guess.cc index ce94ba0a9..5a5947ecd 100644 --- a/forte/sparse_ci/sparse_initial_guess.cc +++ b/forte/sparse_ci/sparse_initial_guess.cc @@ -74,12 +74,17 @@ find_initial_guess_det(const std::vector& guess_dets, const std::vector& guess_dets_pos, size_t num_guess_states, const std::shared_ptr& as_ints, int multiplicity, bool do_spin_project, bool print, - const std::vector>>& user_guess) { + const std::vector>>& user_guess, + bool core_guess) { size_t num_guess_dets = guess_dets.size(); if (print) { print_h2("Initial Guess"); - psi::outfile->Printf("\n Initial guess determinants: %zu", guess_dets.size()); + std::string guess = "guess"; + if (core_guess) { + guess = "(core) guess"; + } + psi::outfile->Printf("\n Initial %s determinants: %zu", guess.c_str(), guess_dets.size()); } auto [HS2full, S2evals, S2evecs] = diff --git a/forte/sparse_ci/sparse_initial_guess.h b/forte/sparse_ci/sparse_initial_guess.h index 2321176ab..37b188bac 100644 --- a/forte/sparse_ci/sparse_initial_guess.h +++ b/forte/sparse_ci/sparse_initial_guess.h @@ -66,7 +66,8 @@ find_initial_guess_det(const std::vector& guess_dets, const std::vector& guess_dets_pos, size_t num_guess_states, const std::shared_ptr& as_ints, int multiplicity, bool do_spin_project, bool print, - const std::vector>>& user_guess); + const std::vector>>& user_guess, + bool core_guess = false); /// @brief Generate initial guess vectors for the Davidson-Liu solver starting from a set of guess /// configurations diff --git a/tests/methods/fci-core-1/output.ref b/tests/methods/fci-core-1/output.ref index 72acd5570..00e6d14b7 100644 --- a/tests/methods/fci-core-1/output.ref +++ b/tests/methods/fci-core-1/output.ref @@ -31,9 +31,9 @@ ----------------------------------------------------------------------- - Psi4 started on: Friday, 26 January 2024 01:46PM + Psi4 started on: Monday, 29 January 2024 04:24AM - Process ID: 2867949 + Process ID: 3072514 Host: head PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 Memory: 500.0 MiB @@ -94,7 +94,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:46:46 2024 +*** at Mon Jan 29 04:24:42 2024 => Loading Basis Set <= @@ -211,15 +211,15 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS - @RHF iter 6: -7.97917779333951 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42149e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63531e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -2.66454e-14 1.96420e-09 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358167 -2.42143e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358531 -3.63798e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -1.77636e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -249,8 +249,8 @@ Scratch directory: /tmp/ => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915337 - Two-Electron Energy = 3.4713871276062100 + One-Electron Energy = -12.4505649211915248 + Two-Electron Energy = 3.4713871276062012 Total Energy = -7.9791777935853236 Computation Completed @@ -275,13 +275,13 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:46:46 2024 +*** tstop() called on head at Mon Jan 29 04:24:42 2024 Module time: - user time = 1.06 seconds = 0.02 minutes + user time = 1.04 seconds = 0.02 minutes system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.06 seconds = 0.02 minutes + user time = 1.04 seconds = 0.02 minutes system time = 0.11 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes SCF energy............................................................................PASSED @@ -292,7 +292,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: bcf73ed4 + git branch: core-dl - git commit: 901d81af Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -311,7 +311,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:46:46 2024 +*** at Mon Jan 29 04:24:42 2024 => Loading Basis Set <= @@ -427,16 +427,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270786 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter SAD: -7.69069303270780 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358167 -2.42142e-10 1.36735e-07 DIIS + @RHF iter 7: -7.97917779358166 -2.42142e-10 1.36735e-07 DIIS @RHF iter 8: -7.97917779358530 -3.63531e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358533 -2.66454e-14 1.96420e-09 DIIS + @RHF iter 9: -7.97917779358532 -2.39808e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -461,14 +461,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358533 + @RHF Final Energy: -7.97917779358532 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915355 - Two-Electron Energy = 3.4713871276062078 - Total Energy = -7.9791777935853272 + One-Electron Energy = -12.4505649211915230 + Two-Electron Energy = 3.4713871276062012 + Total Energy = -7.9791777935853219 Computation Completed @@ -492,15 +492,15 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:46:47 2024 +*** tstop() called on head at Mon Jan 29 04:24:42 2024 Module time: - user time = 0.90 seconds = 0.01 minutes + user time = 0.88 seconds = 0.01 minutes system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes + total time = 0 seconds = 0.00 minutes Total time: - user time = 2.03 seconds = 0.03 minutes - system time = 0.15 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes + user time = 1.98 seconds = 0.03 minutes + system time = 0.16 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes ==> MO Space Information <== @@ -591,12 +591,12 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00126449 s + Integral transformation done. 0.00118165 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.014 s. + Timing for conventional integral transformation: 0.013 s. Timing for freezing core and virtual orbitals: 0.000 s. - Timing for computing conventional integrals: 0.014 s. + Timing for computing conventional integrals: 0.013 s. ==> Possible Electron Occupations <== @@ -628,7 +628,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 8 + Initial (core) guess determinants: 8 Classification of the initial guess solutions @@ -677,16 +677,16 @@ Total time: 12 -5.851395993558 0.000000000005 0.000001113279 5 13 -5.851395993558 0.000000000001 0.000000378554 6 --------------------------------------------------------------------------------- - Timing for CI: 0.005 s. + Timing for CI: 0.006 s. ==> Root No. 0 <== - a2b0000 00 00 -0.60170535 b2a0000 00 00 -0.60170535 - b200a00 00 00 0.27835264 + a2b0000 00 00 -0.60170535 a200b00 00 00 0.27835264 - b20a000 00 00 -0.16664808 + b200a00 00 00 0.27835264 a20b000 00 00 -0.16664808 + b20a000 00 00 -0.16664808 Total Energy: -5.851395993558, : 0.000000 @@ -700,9 +700,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B1 0.015384 1B2 0.015384 + 4A1 0.028261 1B2 0.015384 1B1 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B1 0.000033 2B2 0.000033 + 2B2 0.000033 2B1 0.000033 ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -717,9 +717,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B1 0.015384 1B2 0.015384 + 4A1 0.028261 1B2 0.015384 1B1 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B1 0.000033 2B2 0.000033 + 2B2 0.000033 2B1 0.000033 ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -731,9 +731,9 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.165 seconds - Time to run job : 0.119 seconds - Total : 0.284 seconds + Time to prepare integrals: 0.163 seconds + Time to run job : 0.009 seconds + Total : 0.172 seconds FCI energy............................................................................PASSED Scratch directory: /tmp/ @@ -742,7 +742,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: bcf73ed4 + git branch: core-dl - git commit: 901d81af Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -761,7 +761,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:46:47 2024 +*** at Mon Jan 29 04:24:42 2024 => Loading Basis Set <= @@ -877,16 +877,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270785 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter SAD: -7.69069303270781 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63798e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -1.95399e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63976e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -2.75335e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -916,9 +916,9 @@ Scratch directory: /tmp/ => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915230 - Two-Electron Energy = 3.4713871276062007 - Total Energy = -7.9791777935853219 + One-Electron Energy = -12.4505649211915284 + Two-Electron Energy = 3.4713871276062043 + Total Energy = -7.9791777935853236 Computation Completed @@ -942,15 +942,15 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:46:47 2024 +*** tstop() called on head at Mon Jan 29 04:24:42 2024 Module time: - user time = 0.93 seconds = 0.02 minutes - system time = 0.00 seconds = 0.00 minutes + user time = 1.39 seconds = 0.02 minutes + system time = 1.56 seconds = 0.03 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 4.97 seconds = 0.08 minutes - system time = 1.94 seconds = 0.03 minutes - total time = 1 seconds = 0.02 minutes + user time = 4.00 seconds = 0.07 minutes + system time = 2.32 seconds = 0.04 minutes + total time = 0 seconds = 0.00 minutes ==> MO Space Information <== @@ -1043,12 +1043,12 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00126170 s + Integral transformation done. 0.00110151 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.014 s. + Timing for conventional integral transformation: 0.013 s. Timing for freezing core and virtual orbitals: 0.000 s. - Timing for computing conventional integrals: 0.014 s. + Timing for computing conventional integrals: 0.013 s. ==> Possible Electron Occupations <== @@ -1080,7 +1080,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 144 + Initial (core) guess determinants: 144 Classification of the initial guess solutions @@ -1136,68 +1136,68 @@ Total time: 10 -5.536045255144 0.000000000003 0.000000576557 9 11 -5.536045255144 0.000000000000 0.000000211666 12 --------------------------------------------------------------------------------- - Timing for CI: 0.131 s. + Timing for CI: 0.015 s. ==> Root No. 0 <== - aa00000 b0 b0 -0.31662158 - bb00000 a0 a0 -0.31662158 - bb00000 a0 0a -0.27809955 - aa00000 b0 0b -0.27809955 - aa00000 0b b0 -0.27809955 - bb00000 0a a0 -0.27809955 - aa00000 0b 0b -0.21429524 - bb00000 0a 0a -0.21429524 - ab00000 b0 a0 0.15831079 - ab00000 a0 b0 -0.15831079 - ba00000 a0 b0 0.15831079 - ba00000 b0 a0 -0.15831079 - ba00000 a0 0b 0.14896167 - ba00000 0b a0 -0.14896167 - ab00000 b0 0a 0.14896167 - ab00000 0a b0 -0.14896167 - ba00000 b0 0a -0.12913787 - ba00000 0a b0 0.12913787 - ab00000 0b a0 0.12913787 - ab00000 a0 0b -0.12913787 - ab00000 0b 0a 0.10714762 - ab00000 0a 0b -0.10714762 - ba00000 0a 0b 0.10714762 - ba00000 0b 0a -0.10714762 + aa00000 b0 b0 0.31662158 + bb00000 a0 a0 0.31662158 + bb00000 0a a0 0.27809955 + bb00000 a0 0a 0.27809955 + aa00000 b0 0b 0.27809955 + aa00000 0b b0 0.27809955 + aa00000 0b 0b 0.21429524 + bb00000 0a 0a 0.21429524 + ab00000 b0 a0 -0.15831079 + ab00000 a0 b0 0.15831079 + ba00000 a0 b0 -0.15831079 + ba00000 b0 a0 0.15831079 + ba00000 a0 0b -0.14896167 + ba00000 0b a0 0.14896167 + ab00000 b0 0a -0.14896167 + ab00000 0a b0 0.14896167 + ba00000 0a b0 -0.12913787 + ba00000 b0 0a 0.12913787 + ab00000 0b a0 -0.12913787 + ab00000 a0 0b 0.12913787 + ab00000 0b 0a -0.10714762 + ab00000 0a 0b 0.10714762 + ba00000 0a 0b -0.10714762 + ba00000 0b 0a 0.10714762 Total Energy: -5.580700229332, : 0.000000 ==> Root No. 1 <== - ab00000 a0 b0 0.26385993 - ba00000 b0 a0 0.26385993 - ab00000 b0 a0 0.26385993 - ba00000 a0 b0 0.26385993 - ba00000 0b a0 0.25347690 - ab00000 0a b0 0.25347690 - ba00000 a0 0b 0.25347690 - ab00000 b0 0a 0.25347690 - ba00000 b0 0a 0.24193452 - ab00000 a0 0b 0.24193452 - ba00000 0a b0 0.24193452 - ab00000 0b a0 0.24193452 - ba00000 0b 0a 0.19715832 - ab00000 0a 0b 0.19715832 - ab00000 0b 0a 0.19715832 - ba00000 0a 0b 0.19715832 + ba00000 b0 a0 -0.26385993 + ba00000 a0 b0 -0.26385993 + ab00000 a0 b0 -0.26385993 + ab00000 b0 a0 -0.26385993 + ab00000 0a b0 -0.25347690 + ab00000 b0 0a -0.25347690 + ba00000 0b a0 -0.25347690 + ba00000 a0 0b -0.25347690 + ba00000 b0 0a -0.24193452 + ab00000 a0 0b -0.24193452 + ab00000 0b a0 -0.24193452 + ba00000 0a b0 -0.24193452 + ab00000 0a 0b -0.19715832 + ba00000 0a 0b -0.19715832 + ba00000 0b 0a -0.19715832 + ab00000 0b 0a -0.19715832 Total Energy: -5.572456743531, : 0.000000 ==> Root No. 2 <== - ab00000 0a b0 -0.33532182 - ab00000 b0 0a 0.33532182 - ba00000 a0 0b 0.33532182 - ba00000 0b a0 -0.33532182 - ba00000 b0 0a 0.33190179 - ba00000 0a b0 -0.33190179 - ab00000 0b a0 -0.33190179 - ab00000 a0 0b 0.33190179 + ab00000 b0 0a -0.33532182 + ab00000 0a b0 0.33532182 + ba00000 0b a0 0.33532182 + ba00000 a0 0b -0.33532182 + ba00000 0a b0 0.33190179 + ba00000 b0 0a -0.33190179 + ab00000 a0 0b -0.33190179 + ab00000 0b a0 0.33190179 Total Energy: -5.454978792568, : 0.000000 @@ -1212,24 +1212,24 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 0.999995 2A1 0.999502 1B2 0.998245 - 1B1 0.998245 2B2 0.001755 2B1 0.001755 + 1A1 0.999995 2A1 0.999502 1B1 0.998245 + 1B2 0.998245 2B2 0.001755 2B1 0.001755 3A1 0.000468 4A1 0.000033 5A1 0.000001 6A1 0.000000 7A1 0.000000 ==> Natural Orbitals Occupation Numbers <== - 1A1 1.058227 1B1 0.997728 1B2 0.997728 - 2A1 0.941504 2B2 0.002273 2B1 0.002273 + 1A1 1.058227 1B2 0.997728 1B1 0.997728 + 2A1 0.941504 2B1 0.002273 2B2 0.002273 3A1 0.000210 4A1 0.000057 5A1 0.000001 6A1 0.000000 7A1 0.000000 ==> Natural Orbitals Occupation Numbers <== - 1A1 1.055392 2A1 0.942938 1B2 0.503521 - 1B1 0.503521 2B1 0.496481 2B2 0.496481 + 1A1 1.055392 2A1 0.942938 1B1 0.503521 + 1B2 0.503521 2B2 0.496481 2B1 0.496481 3A1 0.001122 4A1 0.000543 5A1 0.000002 6A1 0.000000 7A1 0.000000 @@ -1247,24 +1247,24 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 0.999995 2A1 0.999502 1B2 0.998245 - 1B1 0.998245 2B2 0.001755 2B1 0.001755 + 1A1 0.999995 2A1 0.999502 1B1 0.998245 + 1B2 0.998245 2B2 0.001755 2B1 0.001755 3A1 0.000468 4A1 0.000033 5A1 0.000001 6A1 0.000000 7A1 0.000000 ==> Natural Orbitals Occupation Numbers <== - 1A1 1.058227 1B1 0.997728 1B2 0.997728 - 2A1 0.941504 2B2 0.002273 2B1 0.002273 + 1A1 1.058227 1B2 0.997728 1B1 0.997728 + 2A1 0.941504 2B1 0.002273 2B2 0.002273 3A1 0.000210 4A1 0.000057 5A1 0.000001 6A1 0.000000 7A1 0.000000 ==> Natural Orbitals Occupation Numbers <== - 1A1 1.055392 2A1 0.942938 1B2 0.503521 - 1B1 0.503521 2B1 0.496481 2B2 0.496481 + 1A1 1.055392 2A1 0.942938 1B1 0.503521 + 1B2 0.503521 2B2 0.496481 2B1 0.496481 3A1 0.001122 4A1 0.000543 5A1 0.000002 6A1 0.000000 7A1 0.000000 @@ -1280,12 +1280,12 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.152 seconds - Time to run job : 0.242 seconds - Total : 0.394 seconds + Time to prepare integrals: 0.157 seconds + Time to run job : 0.018 seconds + Total : 0.175 seconds FCI avg energy........................................................................PASSED - Psi4 stopped on: Friday, 26 January 2024 01:46PM - Psi4 wall time for execution: 0:00:00.96 + Psi4 stopped on: Monday, 29 January 2024 04:24AM + Psi4 wall time for execution: 0:00:00.66 *** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/methods/fci-core-2/output.ref b/tests/methods/fci-core-2/output.ref index 90b5f71da..cbdfb5457 100644 --- a/tests/methods/fci-core-2/output.ref +++ b/tests/methods/fci-core-2/output.ref @@ -31,9 +31,9 @@ ----------------------------------------------------------------------- - Psi4 started on: Friday, 26 January 2024 01:36PM + Psi4 started on: Monday, 29 January 2024 04:26AM - Process ID: 2866174 + Process ID: 3072917 Host: head PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 Memory: 500.0 MiB @@ -102,7 +102,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:36:48 2024 +*** at Mon Jan 29 04:26:32 2024 => Loading Basis Set <= @@ -218,16 +218,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270788 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS - @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63798e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358533 -3.10862e-14 1.96420e-09 DIIS + @RHF iter 6: -7.97917779333953 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42131e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.64597e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -1.95399e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -252,14 +252,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358533 + @RHF Final Energy: -7.97917779358532 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915408 - Two-Electron Energy = 3.4713871276062132 - Total Energy = -7.9791777935853272 + One-Electron Energy = -12.4505649211915248 + Two-Electron Energy = 3.4713871276062025 + Total Energy = -7.9791777935853219 Computation Completed @@ -283,14 +283,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:36:48 2024 +*** tstop() called on head at Mon Jan 29 04:26:32 2024 Module time: - user time = 1.05 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes + user time = 1.02 seconds = 0.02 minutes + system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.05 seconds = 0.02 minutes - system time = 0.10 seconds = 0.00 minutes + user time = 1.02 seconds = 0.02 minutes + system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes SCF energy............................................................................PASSED @@ -300,7 +300,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: bcf73ed4 + git branch: core-dl - git commit: 901d81af Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -319,7 +319,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:36:48 2024 +*** at Mon Jan 29 04:26:32 2024 => Loading Basis Set <= @@ -435,16 +435,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270782 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter SAD: -7.69069303270787 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42140e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63087e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358533 -3.55271e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358529 -3.63798e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -3.01981e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -469,14 +469,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358533 + @RHF Final Energy: -7.97917779358532 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915390 - Two-Electron Energy = 3.4713871276062083 - Total Energy = -7.9791777935853307 + One-Electron Energy = -12.4505649211915301 + Two-Electron Energy = 3.4713871276062060 + Total Energy = -7.9791777935853236 Computation Completed @@ -500,15 +500,15 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:36:48 2024 +*** tstop() called on head at Mon Jan 29 04:26:33 2024 Module time: user time = 0.91 seconds = 0.02 minutes - system time = 0.06 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes + system time = 0.04 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes Total time: - user time = 2.02 seconds = 0.03 minutes - system time = 0.16 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes + user time = 2.00 seconds = 0.03 minutes + system time = 0.13 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes ==> MO Space Information <== @@ -607,12 +607,12 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00109947 s + Integral transformation done. 0.00117412 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.013 s. + Timing for conventional integral transformation: 0.014 s. Timing for freezing core and virtual orbitals: 0.000 s. - Timing for computing conventional integrals: 0.013 s. + Timing for computing conventional integrals: 0.014 s. ==> Possible Electron Occupations <== @@ -728,7 +728,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 8 + Initial (core) guess determinants: 8 Classification of the initial guess solutions @@ -785,8 +785,8 @@ Total time: a2b0000 00 00 -0.60170535 a200b00 00 00 0.27835264 b200a00 00 00 0.27835264 - a20b000 00 00 -0.16664808 b20a000 00 00 -0.16664808 + a20b000 00 00 -0.16664808 Total Energy: -5.851395993558, : 0.000000 @@ -820,7 +820,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 42 + Initial (core) guess determinants: 42 Classification of the initial guess solutions @@ -872,26 +872,26 @@ Total time: 11 -5.572456743531 0.000000000002 0.000000768178 4 12 -5.572456743531 0.000000000000 0.000000120247 5 --------------------------------------------------------------------------------- - Timing for CI: 0.004 s. + Timing for CI: 0.005 s. ==> Root No. 0 <== - ba00000 a0 b0 0.26385994 - ab00000 b0 a0 0.26385994 - ba00000 b0 a0 0.26385994 - ab00000 a0 b0 0.26385994 - ab00000 b0 0a 0.25347691 - ba00000 a0 0b 0.25347691 - ab00000 0a b0 0.25347691 - ba00000 0b a0 0.25347691 - ab00000 0b a0 0.24193451 - ba00000 0a b0 0.24193451 - ab00000 a0 0b 0.24193451 - ba00000 b0 0a 0.24193451 - ba00000 0a 0b 0.19715833 - ab00000 0b 0a 0.19715833 - ba00000 0b 0a 0.19715833 - ab00000 0a 0b 0.19715833 + ba00000 a0 b0 -0.26385994 + ab00000 b0 a0 -0.26385994 + ab00000 a0 b0 -0.26385994 + ba00000 b0 a0 -0.26385994 + ab00000 b0 0a -0.25347691 + ba00000 a0 0b -0.25347691 + ba00000 0b a0 -0.25347691 + ab00000 0a b0 -0.25347691 + ab00000 0b a0 -0.24193451 + ba00000 0a b0 -0.24193451 + ba00000 b0 0a -0.24193451 + ab00000 a0 0b -0.24193451 + ba00000 0a 0b -0.19715833 + ab00000 0b 0a -0.19715833 + ab00000 0a 0b -0.19715833 + ba00000 0b 0a -0.19715833 Total Energy: -5.572456743531, : 0.000000 @@ -925,7 +925,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 36 + Initial (core) guess determinants: 36 Classification of the initial guess solutions @@ -979,14 +979,14 @@ Total time: 16 -5.776357511777 0.000000000004 0.000000671836 9 17 -5.776357511778 0.000000000000 0.000000236559 10 --------------------------------------------------------------------------------- - Timing for CI: 0.006 s. + Timing for CI: 0.007 s. ==> Root No. 0 <== - a200000 b0 00 -0.52451574 b200000 a0 00 -0.52451574 - b200000 0a 00 -0.42354154 + a200000 b0 00 -0.52451574 a200000 0b 00 -0.42354154 + b200000 0a 00 -0.42354154 Total Energy: -5.776357511778, : 0.000000 @@ -1020,7 +1020,7 @@ Total time: ==> Initial Guess <== - Initial guess determinants: 34 + Initial (core) guess determinants: 34 Classification of the initial guess solutions @@ -1074,14 +1074,14 @@ Total time: 16 -5.776357511777 0.000000000004 0.000000659519 9 17 -5.776357511778 0.000000000000 0.000000230185 10 --------------------------------------------------------------------------------- - Timing for CI: 0.007 s. + Timing for CI: 0.085 s. ==> Root No. 0 <== - b200000 00 a0 -0.52451574 a200000 00 b0 -0.52451574 - a200000 00 0b -0.42354154 + b200000 00 a0 -0.52451574 b200000 00 0a -0.42354154 + a200000 00 0b -0.42354154 Total Energy: -5.776357511778, : 0.000000 @@ -1103,9 +1103,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.999901 2A1 1.956685 3A1 0.039047 - 4A1 0.001578 1B2 0.001140 1B1 0.001140 - 5A1 0.000455 6A1 0.000031 2B1 0.000011 - 2B2 0.000011 7A1 0.000001 + 4A1 0.001578 1B1 0.001140 1B2 0.001140 + 5A1 0.000455 6A1 0.000031 2B2 0.000011 + 2B1 0.000011 7A1 0.000001 ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1120,9 +1120,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B2 0.000033 2B1 0.000033 + 2B1 0.000033 2B2 0.000033 ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1188,9 +1188,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.999901 2A1 1.956685 3A1 0.039047 - 4A1 0.001578 1B2 0.001140 1B1 0.001140 - 5A1 0.000455 6A1 0.000031 2B1 0.000011 - 2B2 0.000011 7A1 0.000001 + 4A1 0.001578 1B1 0.001140 1B2 0.001140 + 5A1 0.000455 6A1 0.000031 2B2 0.000011 + 2B1 0.000011 7A1 0.000001 ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1205,9 +1205,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B2 0.000033 2B1 0.000033 + 2B1 0.000033 2B2 0.000033 ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1271,8 +1271,8 @@ Total time: -------------------------------------------------------------------------------------------------- Time to prepare integrals: 0.166 seconds - Time to run job : 0.048 seconds - Total : 0.214 seconds + Time to run job : 0.112 seconds + Total : 0.278 seconds FCI energy core 0A1...................................................................PASSED FCI energy core 0A2...................................................................PASSED FCI energy core 0B1...................................................................PASSED @@ -1284,7 +1284,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: bcf73ed4 + git branch: core-dl - git commit: 901d81af Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -1303,7 +1303,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Fri Jan 26 13:36:48 2024 +*** at Mon Jan 29 04:26:33 2024 => Loading Basis Set <= @@ -1419,16 +1419,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270781 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 DIIS/ADIIS - @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS + @RHF iter SAD: -7.69069303270785 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 ADIIS/DIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.64331e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358533 -2.30926e-14 1.96420e-09 DIIS + @RHF iter 8: -7.97917779358529 -3.62999e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -3.90799e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -1458,9 +1458,9 @@ Scratch directory: /tmp/ => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915355 - Two-Electron Energy = 3.4713871276062078 - Total Energy = -7.9791777935853272 + One-Electron Energy = -12.4505649211915408 + Two-Electron Energy = 3.4713871276062105 + Total Energy = -7.9791777935853307 Computation Completed @@ -1484,14 +1484,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Fri Jan 26 13:36:49 2024 +*** tstop() called on head at Mon Jan 29 04:26:33 2024 Module time: - user time = 1.20 seconds = 0.02 minutes - system time = 0.71 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes + user time = 0.90 seconds = 0.01 minutes + system time = 0.01 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes Total time: - user time = 4.48 seconds = 0.07 minutes - system time = 2.07 seconds = 0.03 minutes + user time = 4.87 seconds = 0.08 minutes + system time = 1.84 seconds = 0.03 minutes total time = 1 seconds = 0.02 minutes @@ -1583,10 +1583,10 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00121588 s + Integral transformation done. 0.00110822 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.014 s. + Timing for conventional integral transformation: 0.013 s. Timing for freezing core and virtual orbitals: 0.000 s. Timing for computing conventional integrals: 0.014 s. @@ -1715,12 +1715,12 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.159 seconds - Time to run job : 0.124 seconds - Total : 0.282 seconds + Time to prepare integrals: 0.150 seconds + Time to run job : 0.140 seconds + Total : 0.290 seconds FCI energy............................................................................PASSED - Psi4 stopped on: Friday, 26 January 2024 01:36PM - Psi4 wall time for execution: 0:00:00.81 + Psi4 stopped on: Monday, 29 January 2024 04:26AM + Psi4 wall time for execution: 0:00:00.86 *** Psi4 exiting successfully. Buy a developer a beer! From 992fab934628bf9b72095e225cfb25de6d89e485 Mon Sep 17 00:00:00 2001 From: marink2 Date: Mon, 29 Jan 2024 06:48:53 -0500 Subject: [PATCH 10/12] code cleanup --- forte/fci/fci_string_lists.cc | 51 ----------------------------- forte/sparse_ci/sparse_ci_solver.cc | 1 - 2 files changed, 52 deletions(-) diff --git a/forte/fci/fci_string_lists.cc b/forte/fci/fci_string_lists.cc index 0da9fdbfc..4afcb0ab0 100644 --- a/forte/fci/fci_string_lists.cc +++ b/forte/fci/fci_string_lists.cc @@ -51,9 +51,6 @@ FCIStringLists::FCIStringLists(psi::Dimension cmopi, std::vector core_mo } void FCIStringLists::startup() { - - auto start_time_sut = std::clock(); - cmopi_offset_.push_back(0); for (size_t h = 1; h < nirrep_; ++h) { cmopi_offset_.push_back(cmopi_offset_[h - 1] + cmopi_[h - 1]); @@ -82,54 +79,33 @@ void FCIStringLists::startup() { std::vector> alfa_3h_occupation({{static_cast(na_ - 3)}}); std::vector> beta_3h_occupation({{static_cast(nb_ - 3)}}); - auto stop_time_sut = std::clock(); - auto duration_sut = (stop_time_sut - start_time_sut); - string_class_ = std::make_shared(cmopi_int); if (na_ >= 1) { - auto start_time_a1 = std::clock(); auto alfa_1h_strings = make_fci_strings(ncmo_, na_ - 1); alfa_address_1h_ = std::make_shared(ncmo_, na_ - 1, alfa_1h_strings); - auto stop_time_a1 = std::clock(); - auto duration_a1 = (stop_time_a1 - start_time_a1); } if (nb_ >= 1) { - auto start_time_b1 = std::clock(); auto beta_1h_strings = make_fci_strings(ncmo_, nb_ - 1); beta_address_1h_ = std::make_shared(ncmo_, nb_ - 1, beta_1h_strings); - auto stop_time_b1 = std::clock(); - auto duration_b1 = (stop_time_b1 - start_time_b1); } if (na_ >= 2) { - auto start_time_a2 = std::clock(); auto alfa_2h_strings = make_fci_strings(ncmo_, na_ - 2); alfa_address_2h_ = std::make_shared(ncmo_, na_ - 2, alfa_2h_strings); - auto stop_time_a2 = std::clock(); - auto duration_a2 = (stop_time_a2 - start_time_a2); } if (nb_ >= 2) { - auto start_time_b2 = std::clock(); auto beta_2h_strings = make_fci_strings(ncmo_, nb_ - 2); beta_address_2h_ = std::make_shared(ncmo_, nb_ - 2, beta_2h_strings); - auto stop_time_b2 = std::clock(); - auto duration_b2 = (stop_time_b2 - start_time_b2); } if (na_ >= 3) { - auto start_time_a3 = std::clock(); auto alfa_3h_strings = make_fci_strings(ncmo_, na_ - 3); alfa_address_3h_ = std::make_shared(ncmo_, na_ - 3, alfa_3h_strings); - auto stop_time_a3 = std::clock(); - auto duration_a3 = (stop_time_a3 - start_time_a3); } if (nb_ >= 3) { - auto start_time_b3 = std::clock(); auto beta_3h_strings = make_fci_strings(ncmo_, nb_ - 3); beta_address_3h_ = std::make_shared(ncmo_, nb_ - 3, beta_3h_strings); - auto stop_time_b3 = std::clock(); - auto duration_b3 = (stop_time_b3 - start_time_b3); } // local_timers @@ -144,7 +120,6 @@ void FCIStringLists::startup() { double vvoo_list_timer = 0.0; { - auto start_time_mkfci = std::clock(); local_timer t; alfa_strings_ = make_fci_strings(ncmo_, na_); beta_strings_ = make_fci_strings(ncmo_, nb_); @@ -153,81 +128,55 @@ void FCIStringLists::startup() { beta_address_ = std::make_shared(ncmo_, nb_, beta_strings_); str_list_timer += t.get(); - auto stop_time_mkfci = std::clock(); - auto duration_mkfci = (stop_time_mkfci - start_time_mkfci); } nas_ = 0; nbs_ = 0; for (size_t h = 0; h < nirrep_; ++h) { - auto start_time_strpcls = std::clock(); nas_ += alfa_address_->strpcls(h); nbs_ += beta_address_->strpcls(h); - auto stop_time_strpcls = std::clock(); - auto duration_strpcls = (stop_time_strpcls - start_time_strpcls); } { - auto start_time_pair = std::clock(); local_timer t; make_pair_list(pair_list_); nn_list_timer += t.get(); - auto stop_time_pair = std::clock(); - auto duration_pair = (stop_time_pair - start_time_pair); } { - auto start_time_vo = std::clock(); local_timer t; make_vo_list(alfa_address_, alfa_vo_list); make_vo_list(beta_address_, beta_vo_list); vo_list_timer += t.get(); - auto stop_time_vo = std::clock(); - auto duration_vo = (stop_time_vo - start_time_vo); } { - auto start_time_oo = std::clock(); local_timer t; make_oo_list(alfa_address_, alfa_oo_list); make_oo_list(beta_address_, beta_oo_list); oo_list_timer += t.get(); - auto stop_time_oo = std::clock(); - auto duration_oo = (stop_time_oo - start_time_oo); } { - auto start_time_1h = std::clock(); local_timer t; make_1h_list(alfa_address_, alfa_address_1h_, alfa_1h_list); make_1h_list(beta_address_, beta_address_1h_, beta_1h_list); h1_list_timer += t.get(); - auto stop_time_1h = std::clock(); - auto duration_1h = (stop_time_1h - start_time_1h); } { - auto start_time_2h = std::clock(); local_timer t; make_2h_list(alfa_address_, alfa_address_2h_, alfa_2h_list); make_2h_list(beta_address_, beta_address_2h_, beta_2h_list); h2_list_timer += t.get(); - auto stop_time_2h = std::clock(); - auto duration_2h = (stop_time_2h - start_time_2h); } { - auto start_time_3h = std::clock(); local_timer t; make_3h_list(alfa_address_, alfa_address_3h_, alfa_3h_list); make_3h_list(beta_address_, beta_address_3h_, beta_3h_list); h3_list_timer += t.get(); - auto stop_time_3h = std::clock(); - auto duration_3h = (stop_time_3h - start_time_3h); } { - auto start_time_vvoo = std::clock(); local_timer t; make_vvoo_list(alfa_address_, alfa_vvoo_list); make_vvoo_list(beta_address_, beta_vvoo_list); vvoo_list_timer += t.get(); - auto stop_time_vvoo = std::clock(); - auto duration_vvoo = (stop_time_vvoo - start_time_vvoo); } double total_time = str_list_timer + nn_list_timer + vo_list_timer + oo_list_timer + diff --git a/forte/sparse_ci/sparse_ci_solver.cc b/forte/sparse_ci/sparse_ci_solver.cc index 976c7dc23..3f44f8e96 100644 --- a/forte/sparse_ci/sparse_ci_solver.cc +++ b/forte/sparse_ci/sparse_ci_solver.cc @@ -384,7 +384,6 @@ SparseCISolver::initial_guess_generate_dets(const DeterminantHashVec& space, for (const Determinant& det : detmap) { smallest.emplace_back(as_ints->energy(det), det); } - std::sort(smallest.begin(), smallest.end()); std::vector guess_dets(num_guess_dets); for (size_t i = 0; i < num_guess_dets; i++) { From e2af02425cf1f25bea00e7d5343065086097329c Mon Sep 17 00:00:00 2001 From: marink2 Date: Tue, 30 Jan 2024 13:09:53 -0500 Subject: [PATCH 11/12] pr changes --- docs/source/options.rst | 4 +- forte/base_classes/active_space_solver.cc | 18 +- forte/base_classes/state_info.cc | 6 +- forte/fci/fci_solver_initial_guess.cc | 4 +- forte/register_forte_options.py | 3 +- tests/methods/fci-core-1/input.dat | 10 +- tests/methods/fci-core-1/output.ref | 216 +++++++++++----------- tests/methods/fci-core-2/input.dat | 12 +- tests/methods/fci-core-2/output.ref | 210 ++++++++++----------- 9 files changed, 239 insertions(+), 244 deletions(-) diff --git a/docs/source/options.rst b/docs/source/options.rst index cdff16906..3866978d0 100644 --- a/docs/source/options.rst +++ b/docs/source/options.rst @@ -1863,9 +1863,9 @@ Type: int Default value: 10 -**CORE_GUESS** +**DL_CORE_INITIAL_GUESS** -Integer boolean. Include determinants with single- and none-occupation in the first orbital position as the initial guess space for the DL solver +Integer boolean. Include determinants with single- and none-occupation in the first orbital position as the initial guess space for the DL solver. Only implemented for FCI and GENCI active space solvers. Type: int_list diff --git a/forte/base_classes/active_space_solver.cc b/forte/base_classes/active_space_solver.cc index f8dd1fb64..b73f2d1dd 100644 --- a/forte/base_classes/active_space_solver.cc +++ b/forte/base_classes/active_space_solver.cc @@ -427,7 +427,7 @@ make_state_weights_map(std::shared_ptr options, py::list avg_state = options->get_gen_list("AVG_STATE"); bool core_guess; - auto core_guess_list = options->get_int_list("CORE_GUESS"); + auto core_guess_list = options->get_int_list("DL_CORE_INITIAL_GUESS"); std::vector gas_min(6, 0); std::vector gas_max(6); @@ -465,14 +465,14 @@ make_state_weights_map(std::shared_ptr options, } } - // if 'CORE_GUESS' list is given convert valid first 'CORE_GUESS' entry to boolean + // if 'DL_CORE_INITIAL_GUESS' list is given convert valid first 'DL_CORE_INITIAL_GUESS' entry to boolean if (core_guess_list.empty()){ core_guess = false; } else if (!(core_guess_list[0] != 0 || core_guess_list[0] != 1)) { - psi::outfile->Printf("\n Error: wrong entry value for CORE_GUESS (%d). " + psi::outfile->Printf("\n Error: wrong entry value for DL_CORE_INITIAL_GUESS (%d). " "Only values of 0 or 1 are acceptable", core_guess_list[0]); - throw std::runtime_error("Wrong input value for CORE_GUESS."); + throw std::runtime_error("Wrong input value for DL_CORE_INITIAL_GUESS."); } else { core_guess = static_cast(core_guess_list[0]); } @@ -579,20 +579,20 @@ make_state_weights_map(std::shared_ptr options, } } - // if 'CORE_GUESS' list is given convert valid 'CORE_GUESS' entries to boolean + // if 'DL_CORE_INITIAL_GUESS' list is given convert valid 'DL_CORE_INITIAL_GUESS' entries to boolean if (core_guess_list.empty()){ core_guess = false; } else if (core_guess_list.size() != nentry) { psi::outfile->Printf("\n Error: mismatched number of entries in AVG_STATE " - "(%d) and CORE_GUESS (%d).", + "(%d) and DL_CORE_INITIAL_GUESS (%d).", nentry, core_guess_list.size()); throw std::runtime_error( - "Mismatched number of entries in AVG_STATE and CORE_GUESS."); + "Mismatched number of entries in AVG_STATE and DL_CORE_INITIAL_GUESS."); } else if (!(core_guess_list[i] == 0 || core_guess_list[i] == 1)) { - psi::outfile->Printf("\n Error: wrong entry value for CORE_GUESS (%d). " + psi::outfile->Printf("\n Error: wrong entry value for DL_CORE_INITIAL_GUESS (%d). " "Only values of 0 or 1 are acceptable", core_guess_list[i]); - throw std::runtime_error("Wrong input value for CORE_GUESS."); + throw std::runtime_error("Wrong input value for DL_CORE_INITIAL_GUESS."); } else { core_guess = static_cast(core_guess_list[i]); } diff --git a/forte/base_classes/state_info.cc b/forte/base_classes/state_info.cc index 0f99498d3..29784414e 100644 --- a/forte/base_classes/state_info.cc +++ b/forte/base_classes/state_info.cc @@ -197,11 +197,7 @@ std::size_t StateInfo::hash() const { for (size_t i : gas_max_) repr += "_" + std::to_string(i); - if (core_guess_) { - repr += "_" + std::to_string(1); - } else { - repr += "_" + std::to_string(0); - } + repr += "" + std::to_string(core_guess_ ? 1 : 0); return std::hash{}(repr); } diff --git a/forte/fci/fci_solver_initial_guess.cc b/forte/fci/fci_solver_initial_guess.cc index 4b8d2ab72..1bf9dd78f 100644 --- a/forte/fci/fci_solver_initial_guess.cc +++ b/forte/fci/fci_solver_initial_guess.cc @@ -78,10 +78,10 @@ std::vector FCISolver::initial_guess_generate_dets(std::shared_ptr< // single and double holes in first bit position if (core_guess_){ if (!(det.get_alfa_bit(0) and det.get_beta_bit(0))){ - guess_dets.push_back(det); + guess_dets.emplace_back(det); } } else { - guess_dets.push_back(det); + guess_dets.emplace_back(det); } } diff --git a/forte/register_forte_options.py b/forte/register_forte_options.py index 7592012b4..c298ba4f2 100644 --- a/forte/register_forte_options.py +++ b/forte/register_forte_options.py @@ -428,6 +428,7 @@ def register_fci_options(options): options.add_bool("PRINT_NO", False, "Print the NO from the rdm of FCI") options.add_bool("CI_SPIN_ADAPT", False, "Spin-adapt the CI wavefunction?") options.add_bool("CI_SPIN_ADAPT_FULL_PRECONDITIONER", False, "Use full preconditioner for spin-adapted CI?") + options.add_int_list("DL_CORE_INITIAL_GUESS", "Use core determinants as initial guess") def register_sci_options(options): @@ -560,8 +561,6 @@ def register_aci_options(options): options.add_str("DIAG_ALGORITHM", "SPARSE", ["DYNAMIC", "FULL", "SPARSE"], "The diagonalization method") - options.add_int_list("CORE_GUESS", "Add core determinants as initial guess") - options.add_bool("FORCE_DIAG_METHOD", False, "Force the diagonalization procedure?") options.add_bool("ONE_CYCLE", False, "Doing only one cycle of ACI (FCI) ACI iteration?") diff --git a/tests/methods/fci-core-1/input.dat b/tests/methods/fci-core-1/input.dat index b7984670f..4ae74837e 100644 --- a/tests/methods/fci-core-1/input.dat +++ b/tests/methods/fci-core-1/input.dat @@ -21,8 +21,8 @@ set { } set forte { - active_space_solver genci - core_guess 1 + active_space_solver genci + dl_core_initial_guess 1 } energy('scf') @@ -32,9 +32,9 @@ energy('forte') compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST set forte { - active_space_solver genci - avg_state [[1,1,3]] - core_guess [1] + active_space_solver genci + avg_state [[1,1,3]] + dl_core_initial_guess [1] } energy('forte') diff --git a/tests/methods/fci-core-1/output.ref b/tests/methods/fci-core-1/output.ref index 00e6d14b7..3396e3e1b 100644 --- a/tests/methods/fci-core-1/output.ref +++ b/tests/methods/fci-core-1/output.ref @@ -31,9 +31,9 @@ ----------------------------------------------------------------------- - Psi4 started on: Monday, 29 January 2024 04:24AM + Psi4 started on: Tuesday, 30 January 2024 01:02PM - Process ID: 3072514 + Process ID: 3236489 Host: head PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 Memory: 500.0 MiB @@ -65,8 +65,8 @@ set { } set forte { - active_space_solver genci - core_guess 1 + active_space_solver genci + dl_core_initial_guess 1 } energy('scf') @@ -76,9 +76,9 @@ energy('forte') compare_values(reffci, variable("CURRENT ENERGY"),11, "FCI energy") #TEST set forte { - active_space_solver genci - avg_state [[1,1,3]] - core_guess [1] + active_space_solver genci + avg_state [[1,1,3]] + dl_core_initial_guess [1] } energy('forte') @@ -94,7 +94,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:24:42 2024 +*** at Tue Jan 30 13:02:05 2024 => Loading Basis Set <= @@ -210,16 +210,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270788 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358167 -2.42143e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358531 -3.63798e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -1.77636e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358167 -2.42145e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358529 -3.62732e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -2.84217e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -249,9 +249,9 @@ Scratch directory: /tmp/ => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915248 - Two-Electron Energy = 3.4713871276062012 - Total Energy = -7.9791777935853236 + One-Electron Energy = -12.4505649211915284 + Two-Electron Energy = 3.4713871276062065 + Total Energy = -7.9791777935853219 Computation Completed @@ -275,14 +275,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:24:42 2024 +*** tstop() called on head at Tue Jan 30 13:02:05 2024 Module time: - user time = 1.04 seconds = 0.02 minutes - system time = 0.11 seconds = 0.00 minutes + user time = 1.05 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.04 seconds = 0.02 minutes - system time = 0.11 seconds = 0.00 minutes + user time = 1.05 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes SCF energy............................................................................PASSED @@ -292,7 +292,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: 901d81af + git branch: main - git commit: 925804f2 Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -311,7 +311,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:24:42 2024 +*** at Tue Jan 30 13:02:05 2024 => Loading Basis Set <= @@ -427,16 +427,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270780 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42142e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63531e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -2.39808e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358167 -2.42148e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63443e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -2.30926e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -461,14 +461,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358532 + @RHF Final Energy: -7.97917779358533 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915230 - Two-Electron Energy = 3.4713871276062012 - Total Energy = -7.9791777935853219 + One-Electron Energy = -12.4505649211915319 + Two-Electron Energy = 3.4713871276062065 + Total Energy = -7.9791777935853254 Computation Completed @@ -492,14 +492,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:24:42 2024 +*** tstop() called on head at Tue Jan 30 13:02:05 2024 Module time: - user time = 0.88 seconds = 0.01 minutes + user time = 0.92 seconds = 0.02 minutes system time = 0.04 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.98 seconds = 0.03 minutes - system time = 0.16 seconds = 0.00 minutes + user time = 2.03 seconds = 0.03 minutes + system time = 0.14 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes @@ -591,12 +591,12 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00118165 s + Integral transformation done. 0.00122812 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.013 s. + Timing for conventional integral transformation: 0.014 s. Timing for freezing core and virtual orbitals: 0.000 s. - Timing for computing conventional integrals: 0.013 s. + Timing for computing conventional integrals: 0.014 s. ==> Possible Electron Occupations <== @@ -700,9 +700,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B2 0.000033 2B1 0.000033 + 2B1 0.000033 2B2 0.000033 ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -717,9 +717,9 @@ Total time: ==> Natural Orbitals Occupation Numbers <== 1A1 1.950538 2A1 1.054261 3A1 0.934205 - 4A1 0.028261 1B2 0.015384 1B1 0.015384 + 4A1 0.028261 1B1 0.015384 1B2 0.015384 5A1 0.001408 6A1 0.000346 7A1 0.000146 - 2B2 0.000033 2B1 0.000033 + 2B1 0.000033 2B2 0.000033 ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -731,9 +731,9 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.163 seconds + Time to prepare integrals: 0.167 seconds Time to run job : 0.009 seconds - Total : 0.172 seconds + Total : 0.176 seconds FCI energy............................................................................PASSED Scratch directory: /tmp/ @@ -742,7 +742,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: 901d81af + git branch: main - git commit: 925804f2 Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -761,7 +761,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:24:42 2024 +*** at Tue Jan 30 13:02:05 2024 => Loading Basis Set <= @@ -877,16 +877,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270781 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270782 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444901 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.63976e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -2.75335e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358529 -3.63087e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -3.28626e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -911,14 +911,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358532 + @RHF Final Energy: -7.97917779358533 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915284 - Two-Electron Energy = 3.4713871276062043 - Total Energy = -7.9791777935853236 + One-Electron Energy = -12.4505649211915319 + Two-Electron Energy = 3.4713871276062056 + Total Energy = -7.9791777935853263 Computation Completed @@ -942,14 +942,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:24:42 2024 +*** tstop() called on head at Tue Jan 30 13:02:05 2024 Module time: - user time = 1.39 seconds = 0.02 minutes - system time = 1.56 seconds = 0.03 minutes + user time = 1.42 seconds = 0.02 minutes + system time = 1.57 seconds = 0.03 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 4.00 seconds = 0.07 minutes - system time = 2.32 seconds = 0.04 minutes + user time = 4.09 seconds = 0.07 minutes + system time = 2.37 seconds = 0.04 minutes total time = 0 seconds = 0.00 minutes @@ -1043,12 +1043,12 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00110151 s + Integral transformation done. 0.00124890 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.013 s. + Timing for conventional integral transformation: 0.021 s. Timing for freezing core and virtual orbitals: 0.000 s. - Timing for computing conventional integrals: 0.013 s. + Timing for computing conventional integrals: 0.021 s. ==> Possible Electron Occupations <== @@ -1136,7 +1136,7 @@ Total time: 10 -5.536045255144 0.000000000003 0.000000576557 9 11 -5.536045255144 0.000000000000 0.000000211666 12 --------------------------------------------------------------------------------- - Timing for CI: 0.015 s. + Timing for CI: 0.137 s. ==> Root No. 0 <== @@ -1144,60 +1144,60 @@ Total time: bb00000 a0 a0 0.31662158 bb00000 0a a0 0.27809955 bb00000 a0 0a 0.27809955 - aa00000 b0 0b 0.27809955 aa00000 0b b0 0.27809955 + aa00000 b0 0b 0.27809955 aa00000 0b 0b 0.21429524 bb00000 0a 0a 0.21429524 - ab00000 b0 a0 -0.15831079 ab00000 a0 b0 0.15831079 - ba00000 a0 b0 -0.15831079 ba00000 b0 a0 0.15831079 - ba00000 a0 0b -0.14896167 + ba00000 a0 b0 -0.15831079 + ab00000 b0 a0 -0.15831079 ba00000 0b a0 0.14896167 - ab00000 b0 0a -0.14896167 ab00000 0a b0 0.14896167 - ba00000 0a b0 -0.12913787 + ab00000 b0 0a -0.14896167 + ba00000 a0 0b -0.14896167 ba00000 b0 0a 0.12913787 - ab00000 0b a0 -0.12913787 ab00000 a0 0b 0.12913787 - ab00000 0b 0a -0.10714762 + ab00000 0b a0 -0.12913787 + ba00000 0a b0 -0.12913787 ab00000 0a 0b 0.10714762 - ba00000 0a 0b -0.10714762 ba00000 0b 0a 0.10714762 + ba00000 0a 0b -0.10714762 + ab00000 0b 0a -0.10714762 Total Energy: -5.580700229332, : 0.000000 ==> Root No. 1 <== - ba00000 b0 a0 -0.26385993 + ab00000 b0 a0 -0.26385993 ba00000 a0 b0 -0.26385993 ab00000 a0 b0 -0.26385993 - ab00000 b0 a0 -0.26385993 - ab00000 0a b0 -0.25347690 + ba00000 b0 a0 -0.26385993 ab00000 b0 0a -0.25347690 - ba00000 0b a0 -0.25347690 ba00000 a0 0b -0.25347690 - ba00000 b0 0a -0.24193452 - ab00000 a0 0b -0.24193452 + ba00000 0b a0 -0.25347690 + ab00000 0a b0 -0.25347690 ab00000 0b a0 -0.24193452 ba00000 0a b0 -0.24193452 - ab00000 0a 0b -0.19715832 + ba00000 b0 0a -0.24193452 + ab00000 a0 0b -0.24193452 ba00000 0a 0b -0.19715832 - ba00000 0b 0a -0.19715832 ab00000 0b 0a -0.19715832 + ab00000 0a 0b -0.19715832 + ba00000 0b 0a -0.19715832 Total Energy: -5.572456743531, : 0.000000 ==> Root No. 2 <== - ab00000 b0 0a -0.33532182 + ba00000 a0 0b -0.33532182 ab00000 0a b0 0.33532182 ba00000 0b a0 0.33532182 - ba00000 a0 0b -0.33532182 - ba00000 0a b0 0.33190179 + ab00000 b0 0a -0.33532182 + ab00000 0b a0 0.33190179 ba00000 b0 0a -0.33190179 ab00000 a0 0b -0.33190179 - ab00000 0b a0 0.33190179 + ba00000 0a b0 0.33190179 Total Energy: -5.454978792568, : 0.000000 @@ -1212,8 +1212,8 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 0.999995 2A1 0.999502 1B1 0.998245 - 1B2 0.998245 2B2 0.001755 2B1 0.001755 + 1A1 0.999995 2A1 0.999502 1B2 0.998245 + 1B1 0.998245 2B1 0.001755 2B2 0.001755 3A1 0.000468 4A1 0.000033 5A1 0.000001 6A1 0.000000 7A1 0.000000 @@ -1228,8 +1228,8 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 1.055392 2A1 0.942938 1B1 0.503521 - 1B2 0.503521 2B2 0.496481 2B1 0.496481 + 1A1 1.055392 2A1 0.942938 1B2 0.503521 + 1B1 0.503521 2B1 0.496481 2B2 0.496481 3A1 0.001122 4A1 0.000543 5A1 0.000002 6A1 0.000000 7A1 0.000000 @@ -1247,8 +1247,8 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 0.999995 2A1 0.999502 1B1 0.998245 - 1B2 0.998245 2B2 0.001755 2B1 0.001755 + 1A1 0.999995 2A1 0.999502 1B2 0.998245 + 1B1 0.998245 2B1 0.001755 2B2 0.001755 3A1 0.000468 4A1 0.000033 5A1 0.000001 6A1 0.000000 7A1 0.000000 @@ -1263,8 +1263,8 @@ Total time: ==> Natural Orbitals Occupation Numbers <== - 1A1 1.055392 2A1 0.942938 1B1 0.503521 - 1B2 0.503521 2B2 0.496481 2B1 0.496481 + 1A1 1.055392 2A1 0.942938 1B2 0.503521 + 1B1 0.503521 2B1 0.496481 2B2 0.496481 3A1 0.001122 4A1 0.000543 5A1 0.000002 6A1 0.000000 7A1 0.000000 @@ -1280,12 +1280,12 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.157 seconds - Time to run job : 0.018 seconds - Total : 0.175 seconds + Time to prepare integrals: 0.190 seconds + Time to run job : 0.249 seconds + Total : 0.439 seconds FCI avg energy........................................................................PASSED - Psi4 stopped on: Monday, 29 January 2024 04:24AM - Psi4 wall time for execution: 0:00:00.66 + Psi4 stopped on: Tuesday, 30 January 2024 01:02PM + Psi4 wall time for execution: 0:00:00.92 *** Psi4 exiting successfully. Buy a developer a beer! diff --git a/tests/methods/fci-core-2/input.dat b/tests/methods/fci-core-2/input.dat index ed7ff07dd..a426c158c 100644 --- a/tests/methods/fci-core-2/input.dat +++ b/tests/methods/fci-core-2/input.dat @@ -25,9 +25,9 @@ set { } set forte { - active_space_solver genci - avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] - core_guess [0, 1, 1, 1, 1] + active_space_solver genci + avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] + dl_core_initial_guess [0, 1, 1, 1, 1] } energy('scf') @@ -40,9 +40,9 @@ compare_values(reffciC3, variable("ENERGY ROOT 0 1B1"),11, "FCI energy core 0B1" compare_values(reffciC4, variable("ENERGY ROOT 0 1B2"),11, "FCI energy core 0B2") #TEST set forte { - active_space_solver genci - avg_state [[0,1,1]] - core_guess [0] + active_space_solver genci + avg_state [[0,1,1]] + dl_core_initial_guess [0] } energy('forte') diff --git a/tests/methods/fci-core-2/output.ref b/tests/methods/fci-core-2/output.ref index cbdfb5457..01f198ccd 100644 --- a/tests/methods/fci-core-2/output.ref +++ b/tests/methods/fci-core-2/output.ref @@ -31,9 +31,9 @@ ----------------------------------------------------------------------- - Psi4 started on: Monday, 29 January 2024 04:26AM + Psi4 started on: Tuesday, 30 January 2024 01:02PM - Process ID: 3072917 + Process ID: 3236689 Host: head PSIDATADIR: /home/marink2/Bin/psi4-Release/share/psi4 Memory: 500.0 MiB @@ -69,9 +69,9 @@ set { } set forte { - active_space_solver genci - avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] - core_guess [0, 1, 1, 1, 1] + active_space_solver genci + avg_state [[0,1,1], [0,1,1], [1,1,1], [2,1,1], [3,1,1]] + dl_core_initial_guess [0, 1, 1, 1, 1] } energy('scf') @@ -84,9 +84,9 @@ compare_values(reffciC3, variable("ENERGY ROOT 0 1B1"),11, "FCI energy core 0B1" compare_values(reffciC4, variable("ENERGY ROOT 0 1B2"),11, "FCI energy core 0B2") #TEST set forte { - active_space_solver genci - avg_state [[0,1,1]] - core_guess [0] + active_space_solver genci + avg_state [[0,1,1]] + dl_core_initial_guess [0] } energy('forte') @@ -102,7 +102,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:26:32 2024 +*** at Tue Jan 30 13:02:28 2024 => Loading Basis Set <= @@ -218,16 +218,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270783 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270786 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS - @RHF iter 6: -7.97917779333953 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42131e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358530 -3.64597e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -1.95399e-14 1.96420e-09 DIIS + @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS + @RHF iter 7: -7.97917779358166 -2.42140e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.63443e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358532 -2.66454e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -258,7 +258,7 @@ Scratch directory: /tmp/ Nuclear Repulsion Energy = 1.0000000000000000 One-Electron Energy = -12.4505649211915248 - Two-Electron Energy = 3.4713871276062025 + Two-Electron Energy = 3.4713871276062034 Total Energy = -7.9791777935853219 Computation Completed @@ -283,14 +283,14 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:26:32 2024 +*** tstop() called on head at Tue Jan 30 13:02:28 2024 Module time: - user time = 1.02 seconds = 0.02 minutes - system time = 0.09 seconds = 0.00 minutes + user time = 1.07 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 1.02 seconds = 0.02 minutes - system time = 0.09 seconds = 0.00 minutes + user time = 1.07 seconds = 0.02 minutes + system time = 0.10 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes SCF energy............................................................................PASSED @@ -300,7 +300,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: 901d81af + git branch: main - git commit: 925804f2 Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -319,7 +319,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:26:32 2024 +*** at Tue Jan 30 13:02:28 2024 => Loading Basis Set <= @@ -435,16 +435,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270787 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818926 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559260 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270786 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565357 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS - @RHF iter 7: -7.97917779358166 -2.42134e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358529 -3.63798e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358532 -3.01981e-14 1.96420e-09 DIIS + @RHF iter 7: -7.97917779358166 -2.42138e-10 1.36735e-07 DIIS + @RHF iter 8: -7.97917779358530 -3.64064e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -2.48690e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -469,14 +469,14 @@ Scratch directory: /tmp/ NA [ 2, 0, 0, 0 ] NB [ 2, 0, 0, 0 ] - @RHF Final Energy: -7.97917779358532 + @RHF Final Energy: -7.97917779358533 => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915301 - Two-Electron Energy = 3.4713871276062060 - Total Energy = -7.9791777935853236 + One-Electron Energy = -12.4505649211915337 + Two-Electron Energy = 3.4713871276062078 + Total Energy = -7.9791777935853254 Computation Completed @@ -500,15 +500,15 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:26:33 2024 +*** tstop() called on head at Tue Jan 30 13:02:28 2024 Module time: - user time = 0.91 seconds = 0.02 minutes - system time = 0.04 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes + user time = 0.86 seconds = 0.01 minutes + system time = 0.06 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes Total time: - user time = 2.00 seconds = 0.03 minutes - system time = 0.13 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes + user time = 1.98 seconds = 0.03 minutes + system time = 0.16 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes ==> MO Space Information <== @@ -607,7 +607,7 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00117412 s + Integral transformation done. 0.00119409 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB Timing for conventional integral transformation: 0.014 s. @@ -690,11 +690,11 @@ Total time: 8 -7.998141534089 0.000000000012 0.000000631589 9 9 -7.998141534089 0.000000000000 0.000000092912 10 --------------------------------------------------------------------------------- - Timing for CI: 0.005 s. + Timing for CI: 0.004 s. ==> Root No. 0 <== - 2200000 00 00 -0.98715864 + 2200000 00 00 0.98715864 Total Energy: -7.998141534089, : -0.000000 @@ -777,14 +777,14 @@ Total time: 12 -5.851395993558 0.000000000005 0.000001113279 5 13 -5.851395993558 0.000000000001 0.000000378554 6 --------------------------------------------------------------------------------- - Timing for CI: 0.006 s. + Timing for CI: 0.005 s. ==> Root No. 0 <== - b2a0000 00 00 -0.60170535 a2b0000 00 00 -0.60170535 - a200b00 00 00 0.27835264 + b2a0000 00 00 -0.60170535 b200a00 00 00 0.27835264 + a200b00 00 00 0.27835264 b20a000 00 00 -0.16664808 a20b000 00 00 -0.16664808 @@ -867,31 +867,31 @@ Total time: 6 -5.572456718816 0.000000333893 0.000194931955 7 7 -5.572456740241 0.000000021425 0.000065540001 8 8 -5.572456743377 0.000000003137 0.000020550312 9 - 9 -5.572456743520 0.000000000142 0.000003376209 10 + 9 -5.572456743519 0.000000000142 0.000003376209 10 10 -5.572456743528 0.000000000009 0.000001362520 3 11 -5.572456743531 0.000000000002 0.000000768178 4 12 -5.572456743531 0.000000000000 0.000000120247 5 --------------------------------------------------------------------------------- - Timing for CI: 0.005 s. + Timing for CI: 0.004 s. ==> Root No. 0 <== - ba00000 a0 b0 -0.26385994 - ab00000 b0 a0 -0.26385994 - ab00000 a0 b0 -0.26385994 - ba00000 b0 a0 -0.26385994 - ab00000 b0 0a -0.25347691 - ba00000 a0 0b -0.25347691 - ba00000 0b a0 -0.25347691 - ab00000 0a b0 -0.25347691 - ab00000 0b a0 -0.24193451 - ba00000 0a b0 -0.24193451 - ba00000 b0 0a -0.24193451 - ab00000 a0 0b -0.24193451 - ba00000 0a 0b -0.19715833 - ab00000 0b 0a -0.19715833 - ab00000 0a 0b -0.19715833 - ba00000 0b 0a -0.19715833 + ba00000 a0 b0 0.26385994 + ab00000 b0 a0 0.26385994 + ab00000 a0 b0 0.26385994 + ba00000 b0 a0 0.26385994 + ab00000 b0 0a 0.25347691 + ba00000 0b a0 0.25347691 + ba00000 a0 0b 0.25347691 + ab00000 0a b0 0.25347691 + ab00000 0b a0 0.24193451 + ba00000 b0 0a 0.24193451 + ba00000 0a b0 0.24193451 + ab00000 a0 0b 0.24193451 + ba00000 0a 0b 0.19715833 + ab00000 0a 0b 0.19715833 + ab00000 0b 0a 0.19715833 + ba00000 0b 0a 0.19715833 Total Energy: -5.572456743531, : 0.000000 @@ -979,7 +979,7 @@ Total time: 16 -5.776357511777 0.000000000004 0.000000671836 9 17 -5.776357511778 0.000000000000 0.000000236559 10 --------------------------------------------------------------------------------- - Timing for CI: 0.007 s. + Timing for CI: 0.006 s. ==> Root No. 0 <== @@ -1074,14 +1074,14 @@ Total time: 16 -5.776357511777 0.000000000004 0.000000659519 9 17 -5.776357511778 0.000000000000 0.000000230185 10 --------------------------------------------------------------------------------- - Timing for CI: 0.085 s. + Timing for CI: 0.006 s. ==> Root No. 0 <== - a200000 00 b0 -0.52451574 b200000 00 a0 -0.52451574 - b200000 00 0a -0.42354154 + a200000 00 b0 -0.52451574 a200000 00 0b -0.42354154 + b200000 00 0a -0.42354154 Total Energy: -5.776357511778, : 0.000000 @@ -1270,9 +1270,9 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.166 seconds - Time to run job : 0.112 seconds - Total : 0.278 seconds + Time to prepare integrals: 0.163 seconds + Time to run job : 0.138 seconds + Total : 0.301 seconds FCI energy core 0A1...................................................................PASSED FCI energy core 0A2...................................................................PASSED FCI energy core 0B1...................................................................PASSED @@ -1284,7 +1284,7 @@ Scratch directory: /tmp/ ---------------------------------------------------------------------------- A suite of quantum chemistry methods for strongly correlated electrons - git branch: core-dl - git commit: 901d81af + git branch: main - git commit: 925804f2 Developed by: Francesco A. Evangelista, Chenyang Li, Kevin P. Hannon, @@ -1303,7 +1303,7 @@ Scratch directory: /tmp/ Solid Harmonics ordering: gaussian *** tstart() called on head -*** at Mon Jan 29 04:26:33 2024 +*** at Tue Jan 30 13:02:28 2024 => Loading Basis Set <= @@ -1419,16 +1419,16 @@ Scratch directory: /tmp/ Total Energy Delta E RMS |[F,P]| - @RHF iter SAD: -7.69069303270785 -7.69069e+00 0.00000e+00 - @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 ADIIS/DIIS - @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 ADIIS/DIIS - @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 ADIIS/DIIS - @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 ADIIS/DIIS + @RHF iter SAD: -7.69069303270787 -7.69069e+00 0.00000e+00 + @RHF iter 1: -7.96378666444902 -2.73094e-01 1.31376e-02 DIIS/ADIIS + @RHF iter 2: -7.97839078818925 -1.46041e-02 2.06578e-03 DIIS/ADIIS + @RHF iter 3: -7.97908999565356 -6.99207e-04 6.08673e-04 DIIS/ADIIS + @RHF iter 4: -7.97917085559261 -8.08599e-05 1.46993e-04 DIIS/ADIIS @RHF iter 5: -7.97917778237960 -6.92679e-06 8.50221e-06 DIIS @RHF iter 6: -7.97917779333952 -1.09599e-08 1.26046e-06 DIIS @RHF iter 7: -7.97917779358166 -2.42141e-10 1.36735e-07 DIIS - @RHF iter 8: -7.97917779358529 -3.62999e-12 1.08092e-08 DIIS - @RHF iter 9: -7.97917779358533 -3.90799e-14 1.96420e-09 DIIS + @RHF iter 8: -7.97917779358530 -3.63887e-12 1.08092e-08 DIIS + @RHF iter 9: -7.97917779358533 -2.66454e-14 1.96420e-09 DIIS Energy and wave function converged. @@ -1458,9 +1458,9 @@ Scratch directory: /tmp/ => Energetics <= Nuclear Repulsion Energy = 1.0000000000000000 - One-Electron Energy = -12.4505649211915408 - Two-Electron Energy = 3.4713871276062105 - Total Energy = -7.9791777935853307 + One-Electron Energy = -12.4505649211915372 + Two-Electron Energy = 3.4713871276062100 + Total Energy = -7.9791777935853272 Computation Completed @@ -1484,15 +1484,15 @@ Properties computed using the SCF density matrix ------------------------------------------------------------------------------------ -*** tstop() called on head at Mon Jan 29 04:26:33 2024 +*** tstop() called on head at Tue Jan 30 13:02:28 2024 Module time: - user time = 0.90 seconds = 0.01 minutes - system time = 0.01 seconds = 0.00 minutes + user time = 0.92 seconds = 0.02 minutes + system time = 0.00 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: - user time = 4.87 seconds = 0.08 minutes - system time = 1.84 seconds = 0.03 minutes - total time = 1 seconds = 0.02 minutes + user time = 5.03 seconds = 0.08 minutes + system time = 2.11 seconds = 0.04 minutes + total time = 0 seconds = 0.00 minutes ==> MO Space Information <== @@ -1583,10 +1583,10 @@ Total time: Starting second half-transformation. Two-electron integral transformation complete. - Integral transformation done. 0.00110822 s + Integral transformation done. 0.00111403 s Reading the two-electron integrals from disk Size of two-electron integrals: 0.000327 GB - Timing for conventional integral transformation: 0.013 s. + Timing for conventional integral transformation: 0.014 s. Timing for freezing core and virtual orbitals: 0.000 s. Timing for computing conventional integrals: 0.014 s. @@ -1666,7 +1666,7 @@ Total time: 8 -7.998141534089 0.000000000012 0.000000631589 9 9 -7.998141534089 0.000000000000 0.000000092912 10 --------------------------------------------------------------------------------- - Timing for CI: 0.005 s. + Timing for CI: 0.004 s. ==> Root No. 0 <== @@ -1685,8 +1685,8 @@ Total time: 1A1 1.999901 2A1 1.956685 3A1 0.039047 4A1 0.001578 1B2 0.001140 1B1 0.001140 - 5A1 0.000455 6A1 0.000031 2B2 0.000011 - 2B1 0.000011 7A1 0.000001 + 5A1 0.000455 6A1 0.000031 2B1 0.000011 + 2B2 0.000011 7A1 0.000001 ==> Dipole Moments [e a0] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1702,8 +1702,8 @@ Total time: 1A1 1.999901 2A1 1.956685 3A1 0.039047 4A1 0.001578 1B2 0.001140 1B1 0.001140 - 5A1 0.000455 6A1 0.000031 2B2 0.000011 - 2B1 0.000011 7A1 0.000001 + 5A1 0.000455 6A1 0.000031 2B1 0.000011 + 2B2 0.000011 7A1 0.000001 ==> Quadrupole Moments [e a0^2] (Nuclear + Electronic) for Singlet (Ms = 0) A1 <== @@ -1715,12 +1715,12 @@ Total time: Nuclear 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.30707704 -------------------------------------------------------------------------------------------------- - Time to prepare integrals: 0.150 seconds - Time to run job : 0.140 seconds - Total : 0.290 seconds + Time to prepare integrals: 0.151 seconds + Time to run job : 0.114 seconds + Total : 0.265 seconds FCI energy............................................................................PASSED - Psi4 stopped on: Monday, 29 January 2024 04:26AM + Psi4 stopped on: Tuesday, 30 January 2024 01:02PM Psi4 wall time for execution: 0:00:00.86 *** Psi4 exiting successfully. Buy a developer a beer! From 814d6642b3d9e73874de647a9227b399fe6e1ed7 Mon Sep 17 00:00:00 2001 From: marink2 Date: Wed, 31 Jan 2024 12:16:04 -0500 Subject: [PATCH 12/12] code formating --- forte/sparse_ci/sparse_ci_solver.cc | 1 + 1 file changed, 1 insertion(+) diff --git a/forte/sparse_ci/sparse_ci_solver.cc b/forte/sparse_ci/sparse_ci_solver.cc index 548853d1d..789de22b0 100644 --- a/forte/sparse_ci/sparse_ci_solver.cc +++ b/forte/sparse_ci/sparse_ci_solver.cc @@ -384,6 +384,7 @@ SparseCISolver::initial_guess_generate_dets(const DeterminantHashVec& space, for (const Determinant& det : detmap) { smallest.emplace_back(as_ints->energy(det), det); } + std::sort(smallest.begin(), smallest.end()); std::vector guess_dets(num_guess_dets); for (size_t i = 0; i < num_guess_dets; i++) {