Index

A

active_mp2no (asf.preselection.MP2PairinfoPreselection attribute) ActiveSpace (class in asf.asfbase) ActiveSpace.DataDict (class in asf.asfbase) ActiveSpaceSelectionError all_orbital_selections() (in module asf.asfbase) ao_natural_orbitals() (in module asf.natorbs) apply_filters() (in module asf.filters) apply_selector() (in module asf.filters) asf.asfbase module asf.filters module asf.molmath module asf.mp2density_conventional module asf.natorbs module

asf.pairinfo module asf.preselection module asf.rimp2_pairinfo module asf.scf module asf.utility module asf.visualization module asf.wrapper module ASFBase (class in asf.asfbase) ASFCI (class in asf) ASFDMRG (class in asf)

C

calc_ncore() (in module asf.asfbase) calculate() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) calculate_entropy_s1() (in module asf.utility) ccsd_natural_orbitals() (in module asf.natorbs) compare_active_spaces() (in module asf.utility) compute_natorbs() (asf.preselection.MP2NatorbPreselection method)

copy_with_indices() (asf.pairinfo.MOListInfo method) corresponding_orbital_subspaces() (in module asf.rimp2_pairinfo) corresponding_orbitals() (in module asf.molmath) (in module asf.utility) count_active_electrons() (in module asf.natorbs) create_asf_switched_cisolver() (in module asf.wrapper) cumulant_4idx() (asf.ASFCI method) (asf.ASFDMRG method)

D

DEFAULT_MAX_RESTARTS (in module asf.scf) DEFAULT_SCF_SETTINGS (in module asf.scf) diag_cumulant_ump2() (in module asf.rimp2_pairinfo) diagonal_cumulant() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method)

draw_diagonal_cumulant() (in module asf.visualization) draw_overlap_active() (in module asf.visualization) draw_overlap_with_unrestricted() (in module asf.visualization) draw_pair_information() (in module asf.visualization) draw_pair_information_uhf() (in module asf.visualization)

E

entropy_selection() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) (in module asf.asfbase)

ENTROPY_ZERO_CUTOFF (in module asf.utility) extend_orbital_space() (in module asf.natorbs)

F

filter_entropy_above_thresh() (in module asf.filters) filter_increments() (in module asf.filters) filter_nel_strict() (in module asf.filters) filter_node_weight_isclose() (in module asf.filters) filter_norb_strict() (in module asf.filters) FilterFunction (class in asf.filters) find_from_mol() (in module asf.wrapper) find_from_scf() (in module asf.wrapper) find_many() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) find_one_entropy() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method)

find_one_generic() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) find_one_sized() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) find_sensible() (in module asf.filters) from_active_indices() (asf.asfbase.ActiveSpace method) from_active_space() (asf.asfbase.ASFBase class method) (asf.ASFCI class method) (asf.ASFDMRG class method) from_dict() (asf.asfbase.ActiveSpace class method) from_preselection() (asf.asfbase.ASFBase class method) (asf.ASFCI class method) (asf.ASFDMRG class method)

G

generate_candidate_spaces() (asf.pairinfo.PairInfoAnalyzer method)

group_active_spaces() (in module asf.pairinfo)

I

inactive_mp2no (asf.preselection.MP2PairinfoPreselection attribute) inactive_orbital_lists() (in module asf.asfbase)

info_for_mospace() (asf.pairinfo.PairInfoAnalyzer method) iround() (in module asf.utility)

L

less_or_equal() (in module asf.pairinfo)

lower (asf.preselection.MP2NatorbPreselection attribute)

M

make_rdm1_rmp2() (in module asf.mp2density_conventional) make_rdm1_ump2() (in module asf.mp2density_conventional) (in module asf.rimp2_pairinfo) make_rdm2_0th_ump2() (in module asf.mp2density_conventional) make_rdm2_1st_ump2() (in module asf.mp2density_conventional) make_rdm2_2nd_separable_ump2() (in module asf.mp2density_conventional) make_rdm2_contractions_ump2() (in module asf.mp2density_conventional) make_rdm2_rmp2() (in module asf.mp2density_conventional) make_rdm2_tprod_ump2() (in module asf.mp2density_conventional) make_rdm2_ump2() (in module asf.mp2density_conventional) make_rdm2diag_0th_ump2() (in module asf.rimp2_pairinfo) make_rdm2diag_oooo_ump2() (in module asf.rimp2_pairinfo) make_rdm2diag_oovv_ump2() (in module asf.rimp2_pairinfo) make_rdm2diag_separable_ump2() (in module asf.rimp2_pairinfo) make_rdm2diag_vvvv_ump2() (in module asf.rimp2_pairinfo) map_spaces_to_full() (in module asf.pairinfo) max_increment (asf.pairinfo.MOListInfo attribute) max_orb (asf.preselection.MP2NatorbPreselection attribute) merge_active_spaces() (in module asf.asfbase) merge_with() (asf.asfbase.ActiveSpace method) min_decrement (asf.pairinfo.MOListInfo attribute) min_edge_sum (asf.pairinfo.MOListInfo attribute) min_entropy (asf.pairinfo.MOListInfo attribute) min_orb (asf.preselection.MP2NatorbPreselection attribute)

minimal (asf.pairinfo.MOListInfo attribute) minimal_space() (asf.pairinfo.PairInfoAnalyzer method) mo_coeff (asf.asfbase.ActiveSpace attribute) mo_list (asf.asfbase.ActiveSpace attribute) (asf.pairinfo.MOListInfo attribute) module asf.asfbase asf.filters asf.molmath asf.mp2density_conventional asf.natorbs asf.pairinfo asf.preselection asf.rimp2_pairinfo asf.scf asf.utility asf.visualization asf.wrapper mol (asf.asfbase.Preselection property) (asf.preselection.MP2NatorbPreselection property) (asf.preselection.MP2PairinfoPreselection property) MOListInfo (class in asf.pairinfo) mp2_natural_orbitals() (in module asf.natorbs) MP2NatorbPreselection (class in asf.preselection) MP2PairinfoPreselection (class in asf.preselection)

N

natural_spin_orbitals() (in module asf.natorbs) nel (asf.asfbase.ActiveSpace attribute) (asf.pairinfo.MOListInfo attribute)

norb (asf.asfbase.ActiveSpace attribute)

O

one_orbital_density() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) one_orbital_entropy() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method)

orbdens_from_rdm() (in module asf.utility) overlap_blocks() (in module asf.rimp2_pairinfo) overlap_square_roots() (in module asf.molmath)

P

pair_thresh (asf.preselection.MP2PairinfoPreselection attribute) pairinfo_per_orbital() (asf.pairinfo.PairInfoAnalyzer method) pairinfo_sum (asf.pairinfo.MOListInfo attribute) pairinfo_sum() (asf.pairinfo.PairInfoAnalyzer method)

PairInfoAnalyzer (class in asf.pairinfo) pictures_Jmol() (in module asf.utility) Preselection (class in asf.asfbase) print_mo_table() (in module asf.asfbase)

R

rccsd_natural_orbitals() (in module asf.natorbs) rdm1s() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method) rdm1s_from_rdm12() (in module asf.utility) rdm2() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method)

reference (asf.preselection.MP2PairinfoPreselection attribute) reorder_mos() (in module asf.wrapper) restricted_natural_orbitals() (in module asf.natorbs) rmp2_natural_orbitals() (in module asf.natorbs)

S

sanitize_active_spaces() (asf.pairinfo.PairInfoAnalyzer method) scf (asf.preselection.MP2NatorbPreselection attribute) scf_type (asf.preselection.MP2NatorbPreselection attribute) SCFError SCFtype (class in asf.scf) screen_node_weights() (in module asf.filters) select() (asf.asfbase.Preselection method) (asf.preselection.MP2NatorbPreselection method) (asf.preselection.MP2PairinfoPreselection method) select_max_pairinfo_sum() (in module asf.filters)

select_min_entropy_diff() (in module asf.filters) select_natural_occupations() (in module asf.natorbs) select_pairinfo_with_entropy() (in module asf.filters) SelectorFunction (class in asf.filters) show_mos_grid() (in module asf.utility) sized_space_from_mol() (in module asf.wrapper) sized_space_from_scf() (in module asf.wrapper) space_with_threshold() (in module asf.rimp2_pairinfo) stable_scf() (in module asf.scf) svd_thresh (asf.preselection.MP2PairinfoPreselection attribute)

T

tempname() (in module asf.utility) to_active_indices() (asf.asfbase.ActiveSpace method)

to_dict() (asf.asfbase.ActiveSpace method) transform_dm() (in module asf.utility)

U

uccsd_natural_orbitals() (in module asf.natorbs) UHF_corresponding_orbitals() (in module asf.rimp2_pairinfo) uhf_natural_orbitals() (in module asf.natorbs) ump2_natural_orbitals() (in module asf.natorbs) unfiltered_pairinfo_spaces() (asf.asfbase.ASFBase method) (asf.ASFCI method) (asf.ASFDMRG method)

unrestricted_natural_orbitals() (in module asf.natorbs) upper (asf.preselection.MP2NatorbPreselection attribute) ur_to_re_pairwise() (in module asf.rimp2_pairinfo)

W

write_jmol_script() (in module asf.utility)