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int | do_CI (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy) |
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int do_CI |
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const BasisInfoStruct & |
basisInfo, |
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const IntegralInfo & |
integralInfo, |
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const CI::Options & |
options, |
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const ergo_real * |
S, |
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const ergo_real * |
h_AO, |
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const ergo_real * |
F_a, |
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const ergo_real * |
F_b, |
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int |
n_el_a, |
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int |
n_el_b, |
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ergo_real |
nuclearEnergy, |
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ergo_real |
HF_energy |
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) |
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References SlaterDet_struct::count, do_2e_integral(), do_lanczos_method_direct(), do_output(), CI::Options::energy_diff_limit, get_F_orbs(), get_FCI_Slater_dets_alpha_beta(), get_Lowdin_orbitals(), get_relevant_SlaterDet_pairs(), get_SlaterDet_energy(), LOG_AREA_CI, LOG_CAT_ERROR, LOG_CAT_INFO, MAX_AOS, MAX_ELECTRONS, CI::Options::max_no_of_iterations, BasisInfoStruct::noOfBasisFuncs, normalize_vector(), output_current_memory_usage(), pqrs_struct::p, pqrs_struct::q, pqrs_struct::r, rand_m1_to_1(), pqrs_struct::s, CI::Options::shift, SlaterDet_struct::SO_list, SO_struct::spin, SPIN_A, SPIN_B, SlaterDet_struct::startIndex, CI::Options::use_energy_diff_limit, CI::Options::use_lowdin_orbitals, CI::Options::use_random_orbitals, CI::Options::use_random_starting_guess, four_idx_AO_struct::x, four_idx_SO_struct::x, and two_idx_SO_struct::x.
Referenced by es_run(), and CI::Options::Options().