ergo
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Go to the source code of this file.
Classes | |
struct | CI::Options |
Namespaces | |
namespace | CI |
Functions | |
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) |
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 | ||
) |
References BasisInfoStruct::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_CI, MAX_AOS, LOG_CAT_ERROR, output_current_memory_usage(), four_idx_AO_struct::x, do_2e_integral(), CI::Options::use_random_orbitals, rand_m1_to_1(), get_F_orbs(), CI::Options::use_lowdin_orbitals, get_Lowdin_orbitals(), SO_struct::spin, SPIN_A, SPIN_B, four_idx_SO_struct::x, two_idx_SO_struct::x, MAX_ELECTRONS, get_FCI_Slater_dets_alpha_beta(), get_SlaterDet_energy(), CI::Options::use_energy_diff_limit, CI::Options::energy_diff_limit, SlaterDet_struct::SO_list, SlaterDet_struct::startIndex, SlaterDet_struct::count, get_relevant_SlaterDet_pairs(), CI::Options::use_random_starting_guess, normalize_vector(), do_lanczos_method_direct(), CI::Options::max_no_of_iterations, and CI::Options::shift.
Referenced by es_run().