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Public Member Functions |
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| MOInfo (int argc, char *argv[], char *id) |
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void | set_dgemm_timing (double value) |
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void | add_dgemm_timing (double value) |
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double | get_dgemm_timing () const |
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double | get_no_damp_convergence () const |
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double ** | get_scf_mos () const |
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double ** | get_scf_mos (int i) const |
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double | get_scf_mos (int i, int j) const |
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void | write_scf_mos () |
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int | get_mo_sym (int i) const |
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int | get_root () const |
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int | get_nirreps () const |
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int | get_nso () const |
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int | get_nmo () const |
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int | get_norbs () const |
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int | get_nactive_ael () const |
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int | get_nactive_bel () const |
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int | get_nael () const |
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int | get_nbel () const |
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int | get_nfocc () const |
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int | get_ndocc () const |
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int | get_nactv () const |
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int | get_navir () const |
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int | get_nfvir () const |
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int | get_nocc () const |
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int | get_nvir () const |
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int * | get_sopi () const |
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int * | get_orbspi () const |
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int * | get_focc () const |
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int * | get_docc () const |
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int * | get_actv () const |
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int * | get_avir () const |
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int * | get_fvir () const |
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int * | get_occ () const |
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int * | get_vir () const |
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int | get_sopi (int i) const |
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int | get_orbspi (int i) const |
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int | get_focc (int i) const |
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int | get_docc (int i) const |
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int | get_actv (int i) const |
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int | get_avir (int i) const |
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int | get_fvir (int i) const |
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int * | get_clsdpi () const |
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int * | get_openpi () const |
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int | get_nonfrozen_to_all (int i) const |
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int | get_all_to_nonfrozen (int i) const |
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int * | get_first_so_pitzer () const |
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int * | get_last_so_pitzer () const |
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int * | get_first_orbs_pitzer () const |
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int * | get_last_orbs_pitzer () const |
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int | get_first_orbs_pitzer (int i) const |
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int | get_last_orbs_pitzer (int i) const |
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int * | get_first_occupied_pitzer (int i) const |
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int * | get_first_active_pitzer (int i) const |
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int * | get_first_virtual_pitzer (int i) const |
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int * | get_last_occupied_pitzer (int i) const |
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int * | get_last_active_pitzer (int i) const |
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int * | get_last_virtual_pitzer (int i) const |
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int * | get_ioff () const |
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int * | get_so_to_pitzer () const |
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int * | get_orbs_to_pitzer () const |
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int * | get_docc_to_pitzer () const |
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int * | get_act_to_pitzer () const |
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int * | get_ext_to_pitzer () const |
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int * | get_occ_to_pitzer () const |
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int * | get_vir_to_pitzer () const |
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int * | get_all_to_pitzer () const |
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int * | get_qt_to_pitzer () const |
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int * | get_actv_to_occ () const |
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int * | get_actv_to_vir () const |
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int * | get_occ_to_actv () const |
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int * | get_vir_to_actv () const |
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bool * | get_is_act_in_occ () const |
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bool * | get_is_act_in_vir () const |
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char ** | get_irr_labs () const |
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char * | get_irr_labs (int i) const |
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int | get_all_to_occ (int i) const |
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int | get_all_to_vir (int i) const |
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int | get_all_to_pitzer (int i) const |
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double * | get_evals (spin s) const |
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double | get_nuclear_energy () const |
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double | get_scf_energy () const |
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double | get_fzcore_energy () const |
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void | set_fzcore_energy (double efzc) |
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void | setup_model_space () |
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int | get_nrefs () |
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int | get_nunique () |
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int | get_ref_number (std::string str, int n) |
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int | get_ref_size (std::string str) |
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strvec | get_matrix_names (std::string str) |
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intvec | get_aocc (std::string str, int i) |
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intvec | get_bocc (std::string str, int i) |
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intvec | get_avir (std::string str, int i) |
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intvec | get_bvir (std::string str, int i) |
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intpairvec | get_alpha_internal_excitation (int i, int j) |
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intpairvec | get_beta_internal_excitation (int i, int j) |
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double | get_sign_internal_excitation (int i, int j) |
Friends |
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class | SlaterDeterminant |
Data Structures |
| class | SlaterDeterminant |
