Index

_

__call__() (qstack.tools.Cursor method)

A

add() (qstack.tools.Cursor method), [1] add_caps() (qstack.spahm.LB2020guess.LB2020guess method)

array_to_tensormap() (in module qstack.equio) avg_kernel() (in module qstack.regression.global_kernels)

B

basis_flatten() (in module qstack.compound)

bonds_dict_init() (in module qstack.spahm.rho.dmb_rep_bond)

C

c_split() (in module qstack.spahm.rho.Dmatrix) c_split_atom() (in module qstack.spahm.rho.sym) check_coefficients() (qstack.spahm.LB2020guess.LB2020guess method) check_data_struct() (in module qstack.spahm.rho.utils) check_nelec() (in module qstack.spahm.guesses) coefficients_symmetrize_long() (in module qstack.spahm.rho.dmb_rep_atom) coefficients_symmetrize_MR2021() (in module qstack.spahm.rho.dmb_rep_atom) coefficients_symmetrize_short() (in module qstack.spahm.rho.dmb_rep_atom) coeffs_to_cube() (in module qstack.fields.density2file) coeffs_to_molden() (in module qstack.fields.density2file) compute_distance_matrix() (in module qstack.regression.local_kernels) compute_dori() (in module qstack.fields.dori) compute_dori_num() (in module qstack.fields.dori)

compute_rho() (in module qstack.fields.dori) compute_s2rho() (in module qstack.fields.dori) compute_wigner() (in module qstack.mathutils.wigner) condition() (in module qstack.regression.condition) correct_N() (in module qstack.fields.decomposition) correct_N_atomic() (in module qstack.fields.decomposition) correct_num_threads() (in module qstack.tools) cosine_similarity_wrapper() (in module qstack.regression.local_kernels) Cursor (class in qstack.tools) custom_C_kernels() (in module qstack.regression.local_kernels) custom_laplacian_kernel() (in module qstack.regression.local_kernels) cut_myelements() (in module qstack.basis_opt.basis_tools) cv_results() (in module qstack.regression.cross_validate_results)

D

decompose() (in module qstack.fields.decomposition) decomposition_error() (in module qstack.fields.decomposition) dm (qstack.spahm.rho.lowdin.Lowdin_split attribute) dm_open_mod() (in module qstack.spahm.rho.utils) Dmatrix() (in module qstack.spahm.rho.Dmatrix)

Dmatrix_for_z() (in module qstack.spahm.rho.Dmatrix) dmL (qstack.spahm.rho.lowdin.Lowdin_split attribute) do_fps() (in module qstack.mathutils.fps) dori() (in module qstack.fields.dori) dori_on_grid() (in module qstack.fields.dori) dot_kernel_wrapper() (in module qstack.regression.local_kernels)

E

eigenvalue_grad() (in module qstack.spahm.guesses) energy_mol() (in module qstack.basis_opt.basis_tools) eval_rho_df() (in module qstack.fields.dori) eval_rho_dm() (in module qstack.fields.dori)

exciton_properties() (in module qstack.fields.excited) exciton_properties_c() (in module qstack.fields.excited) exciton_properties_dm() (in module qstack.fields.excited) exp2basis() (in module qstack.basis_opt.basis_tools) ext_field_generator() (in module qstack.spahm.compute_spahm)

F

final_error() (in module qstack.regression.final_error) first() (in module qstack.fields.moments) fit() (in module qstack.spahm.rho.atomic_density) fit_dm() (in module qstack.spahm.rho.dmb_rep_bond)

FlexParser (class in qstack.tools) fragment_partitioning() (in module qstack.compound) fragments_read() (in module qstack.compound) from_tril() (in module qstack.mathutils.matrix)

G

get_auxweights() (qstack.spahm.LB2020guess.LB2020guess method) get_b2r2() (in module qstack.qml.b2r2) get_b2r2_a_molecular() (in module qstack.qml.b2r2) get_b2r2_inner() (in module qstack.qml.b2r2) get_b2r2_l_molecular() (in module qstack.qml.b2r2) get_b2r2_n_molecular() (in module qstack.qml.b2r2) get_bags() (in module qstack.qml.b2r2) get_basis() (qstack.spahm.LB2020guess.LB2020guess method) get_basis_info() (in module qstack.spahm.rho.dmb_rep_atom) (in module qstack.spahm.rho.dmb_rep_bond) get_bond() (qstack.spahm.rho.lowdin.Lowdin_split method) get_cell() (in module qstack.c2mio) get_cell2mol_xyz() (in module qstack.c2mio) get_chsp() (in module qstack.spahm.rho.utils) get_cis() (in module qstack.fields.excited) get_cis_tdm() (in module qstack.fields.excited) get_coeff() (in module qstack.fields.decomposition) get_converged_dm() (in module qstack.fields.dm) get_converged_mf() (in module qstack.fields.dm) get_covariance() (in module qstack.regression.global_kernels) get_dm() (in module qstack.spahm.guesses) get_element_pairs() (in module qstack.spahm.rho.dmb_rep_bond) get_element_pairs_cutoff() (in module qstack.spahm.rho.dmb_rep_bond) get_eri3c() (qstack.spahm.LB2020guess.LB2020guess method) get_gaussian() (in module qstack.qml.b2r2) get_global_K() (in module qstack.regression.global_kernels) get_global_kernel() (in module qstack.regression.kernel_utils) get_guess() (in module qstack.spahm.guesses) get_guess_g() (in module qstack.spahm.guesses) get_guess_orbitals() (in module qstack.spahm.compute_spahm)

get_guess_orbitals_grad() (in module qstack.spahm.compute_spahm) get_holepart() (in module qstack.fields.excited) get_integrals() (in module qstack.fields.decomposition) get_kernel() (in module qstack.regression.kernel_utils) get_ligand() (in module qstack.c2mio) get_local_kernel() (in module qstack.regression.kernel_utils) get_mbtypes() (in module qstack.qml.slatm) get_model() (in module qstack.spahm.rho.dmb_rep_atom) get_mol() (in module qstack.c2mio) get_mrange() (in module qstack.reorder) get_mu_sigma() (in module qstack.qml.b2r2) get_occ() (in module qstack.spahm.guesses) get_polynom_Y() (in module qstack.mathutils.wigner) get_repr() (in module qstack.spahm.rho.compute_rho_spahm) get_S() (in module qstack.spahm.rho.sym) get_self_repulsion() (in module qstack.fields.decomposition) get_skew_gaussian_l_both() (in module qstack.qml.b2r2) get_skew_gaussian_n_both() (in module qstack.qml.b2r2) get_slatm() (in module qstack.qml.slatm) get_slatm_for_dataset() (in module qstack.qml.slatm) get_slatm_rxn() (in module qstack.qml.slatm) get_spahm_b_selected() (in module qstack.spahm.rho.bond_selected) get_spahm_representation() (in module qstack.spahm.compute_spahm) get_spahm_representation_grad() (in module qstack.spahm.compute_spahm) get_three_body() (in module qstack.qml.slatm) get_transition_dm() (in module qstack.fields.excited) get_two_body() (in module qstack.qml.slatm) get_xyzlist() (in module qstack.spahm.rho.utils) gradient_mol() (in module qstack.basis_opt.basis_tools) GWH() (in module qstack.spahm.guesses)

H

hcore() (in module qstack.spahm.guesses) hcore_grad() (in module qstack.spahm.guesses) Heff() (qstack.spahm.LB2020guess.LB2020guess method) hf_otpd() (in module qstack.fields.hf_otpd)

hirshfeld_charges() (in module qstack.fields.hirshfeld) HLB20() (qstack.spahm.LB2020guess.LB2020guess method) HLB20_generator() (qstack.spahm.LB2020guess.LB2020guess method) HLB20_ints_generator() (qstack.spahm.LB2020guess.LB2020guess method) hyperparameters() (in module qstack.regression.hyperparameters)

I

i (qstack.tools.Cursor attribute) I23() (in module qstack.mathutils.xyz_integrals_float) (in module qstack.mathutils.xyz_integrals_sym)

i_prev (qstack.tools.Cursor attribute) idxl0() (in module qstack.spahm.rho.sym) inc (qstack.tools.Cursor attribute) init_data() (qstack.spahm.LB2020guess.LB2020guess method)

J

join() (in module qstack.equio)

K

kernel() (in module qstack.regression.kernel)

L

LB() (in module qstack.spahm.guesses) LB2020guess (class in qstack.spahm.LB2020guess) LB_grad() (in module qstack.spahm.guesses) LB_HFS() (in module qstack.spahm.guesses)

load_mols() (in module qstack.spahm.rho.utils) load_reps() (in module qstack.spahm.rho.utils) loadtxtvar() (in module qstack.mathutils.array) local_laplacian_kernel_wrapper() (in module qstack.regression.local_kernels) Lowdin_split (class in qstack.spahm.rho.lowdin)

M

main() (in module qstack.basis_opt.opt) (in module qstack.regression.condition) (in module qstack.regression.cross_validate_results) (in module qstack.regression.final_error) (in module qstack.regression.hyperparameters) (in module qstack.regression.kernel) (in module qstack.regression.oos) (in module qstack.regression.regression) (in module qstack.spahm.rho.atom) (in module qstack.spahm.rho.bond) (in module qstack.spahm.rho.bond_selected) (in module qstack.spahm.rho.compute_rho_spahm) make_atom() (in module qstack.compound) make_auxmol() (in module qstack.compound) make_bname() (in module qstack.spahm.rho.dmb_rep_bond) make_grid_for_rho() (in module qstack.fields.dm) matrix_to_tensormap() (in module qstack.equio) merge_caps() (qstack.spahm.LB2020guess.LB2020guess method) metric_matrix_short() (in module qstack.spahm.rho.sym) metric_matrix_z() (in module qstack.spahm.rho.sym) module qstack.__init__ qstack.basis_opt.__init__ qstack.basis_opt.basis_tools qstack.basis_opt.opt qstack.c2mio qstack.compound qstack.constants qstack.equio qstack.fields.__init__ qstack.fields.decomposition qstack.fields.density2file qstack.fields.dm qstack.fields.dori qstack.fields.excited qstack.fields.hf_otpd qstack.fields.hirshfeld qstack.fields.moments qstack.mathutils.__init__ qstack.mathutils.array qstack.mathutils.fps qstack.mathutils.matrix qstack.mathutils.rotation_matrix qstack.mathutils.wigner qstack.mathutils.xyz_integrals_float qstack.mathutils.xyz_integrals_sym qstack.orcaio qstack.qml.__init__ qstack.qml.b2r2 qstack.qml.slatm qstack.regression.__init__ qstack.regression.condition qstack.regression.cross_validate_results qstack.regression.final_error qstack.regression.global_kernels qstack.regression.hyperparameters qstack.regression.kernel qstack.regression.kernel_utils qstack.regression.local_kernels qstack.regression.oos qstack.regression.parser qstack.regression.regression qstack.reorder qstack.spahm.__init__ qstack.spahm.compute_spahm qstack.spahm.guesses qstack.spahm.LB2020guess qstack.spahm.rho.__init__ qstack.spahm.rho.__main__ qstack.spahm.rho.atom qstack.spahm.rho.atomic_density qstack.spahm.rho.bond qstack.spahm.rho.bond_selected qstack.spahm.rho.compute_rho_spahm qstack.spahm.rho.Dmatrix qstack.spahm.rho.dmb_rep_atom qstack.spahm.rho.dmb_rep_bond qstack.spahm.rho.lowdin qstack.spahm.rho.parser qstack.spahm.rho.sym qstack.spahm.rho.utils qstack.tools

mol (qstack.spahm.rho.lowdin.Lowdin_split attribute) mol_to_dict() (in module qstack.regression.global_kernels) mol_to_xyz() (in module qstack.compound) mols_guess() (in module qstack.spahm.rho.utils)

N

new_xy_axis() (in module qstack.spahm.rho.Dmatrix)

normalize_kernel() (in module qstack.regression.global_kernels) numbers() (in module qstack.compound)

O

oos() (in module qstack.regression.oos)

optimal_decomposition_error() (in module qstack.fields.decomposition) optimize_basis() (in module qstack.basis_opt.opt)

P

ParseKwargs (class in qstack.regression.parser) print_wigner() (in module qstack.mathutils.wigner)

printbasis() (in module qstack.basis_opt.basis_tools) product_Y() (in module qstack.mathutils.wigner)

Q

qstack.__init__ module qstack.basis_opt.__init__ module qstack.basis_opt.basis_tools module qstack.basis_opt.opt module qstack.c2mio module qstack.compound module qstack.constants module qstack.equio module qstack.fields.__init__ module qstack.fields.decomposition module qstack.fields.density2file module qstack.fields.dm module qstack.fields.dori module qstack.fields.excited module qstack.fields.hf_otpd module qstack.fields.hirshfeld module qstack.fields.moments module qstack.mathutils.__init__ module qstack.mathutils.array module qstack.mathutils.fps module qstack.mathutils.matrix module qstack.mathutils.rotation_matrix module qstack.mathutils.wigner module qstack.mathutils.xyz_integrals_float module qstack.mathutils.xyz_integrals_sym module qstack.orcaio module qstack.qml.__init__ module qstack.qml.b2r2 module qstack.qml.slatm module qstack.regression.__init__ module qstack.regression.condition module

qstack.regression.cross_validate_results module qstack.regression.final_error module qstack.regression.global_kernels module qstack.regression.hyperparameters module qstack.regression.kernel module qstack.regression.kernel_utils module qstack.regression.local_kernels module qstack.regression.oos module qstack.regression.parser module qstack.regression.regression module qstack.reorder module qstack.spahm.__init__ module qstack.spahm.compute_spahm module qstack.spahm.guesses module qstack.spahm.LB2020guess module qstack.spahm.rho.__init__ module qstack.spahm.rho.__main__ module qstack.spahm.rho.atom module qstack.spahm.rho.atomic_density module qstack.spahm.rho.bond module qstack.spahm.rho.bond_selected module qstack.spahm.rho.compute_rho_spahm module qstack.spahm.rho.Dmatrix module qstack.spahm.rho.dmb_rep_atom module qstack.spahm.rho.dmb_rep_bond module qstack.spahm.rho.lowdin module qstack.spahm.rho.parser module qstack.spahm.rho.sym module qstack.spahm.rho.utils module qstack.tools module

R

r2_c() (in module qstack.fields.moments) r_dm() (in module qstack.fields.moments) read_ac() (qstack.spahm.LB2020guess.LB2020guess method) read_basis_wrapper() (in module qstack.spahm.rho.dmb_rep_bond) read_basis_wrapper_pairs() (in module qstack.spahm.rho.dmb_rep_bond) read_density() (in module qstack.orcaio) read_df_basis() (in module qstack.spahm.rho.dmb_rep_bond) read_gbw() (in module qstack.orcaio) read_input() (in module qstack.orcaio) real_Y_correct_phase() (in module qstack.mathutils.wigner) regression() (in module qstack.regression.regression)

RegressionParser (class in qstack.regression.parser) regroup_symbols() (in module qstack.spahm.rho.utils) rematch_kernel() (in module qstack.regression.global_kernels) remove_argument() (qstack.tools.FlexParser method) renormalize() (qstack.spahm.LB2020guess.LB2020guess method) reorder_ao() (in module qstack.reorder) reorder_coeff_inplace() (in module qstack.orcaio) repr_for_bond() (in module qstack.spahm.rho.dmb_rep_bond) repr_for_mol() (in module qstack.spahm.rho.dmb_rep_bond) rotate_c() (in module qstack.spahm.rho.Dmatrix) rotate_euler() (in module qstack.mathutils.rotation_matrix) rotate_molecule() (in module qstack.compound)

S

S (qstack.spahm.rho.lowdin.Lowdin_split attribute) S12 (qstack.spahm.rho.lowdin.Lowdin_split attribute) S12i (qstack.spahm.rho.lowdin.Lowdin_split attribute) SAD() (in module qstack.spahm.guesses) safe_divide() (in module qstack.mathutils.array) SAP() (in module qstack.spahm.guesses) save_OTPD() (in module qstack.fields.hf_otpd) scatter() (in module qstack.mathutils.array) slice_generator() (in module qstack.tools) solveF() (in module qstack.spahm.guesses) spahm_a_b() (in module qstack.spahm.rho.compute_rho_spahm)

SpahmParser (class in qstack.spahm.rho.parser) sparse_regression_kernel() (in module qstack.regression.kernel_utils) spherical_atoms() (in module qstack.fields.hirshfeld) sphericalize_density_matrix() (in module qstack.fields.dm) split() (in module qstack.equio) sqrtm() (in module qstack.mathutils.matrix) (qstack.spahm.rho.lowdin.Lowdin_split method) stack_padding() (in module qstack.mathutils.array) store_pair_indices_short() (in module qstack.spahm.rho.sym) store_pair_indices_z() (in module qstack.spahm.rho.sym) store_pair_indices_z_only0() (in module qstack.spahm.rho.sym) sumsq() (in module qstack.regression.global_kernels)

T

tensormap_to_array() (in module qstack.equio) tensormap_to_matrix() (in module qstack.equio) tensormap_to_vector() (in module qstack.equio)

train_test_split_idx() (in module qstack.regression.kernel_utils) trinomial() (in module qstack.mathutils.xyz_integrals_float) (in module qstack.mathutils.xyz_integrals_sym)

U

unix_time_decorator() (in module qstack.tools) unix_time_decorator_with_tvalues() (in module qstack.tools)

use_charge() (qstack.spahm.LB2020guess.LB2020guess method) use_ecp() (qstack.spahm.LB2020guess.LB2020guess method)

V

vec_from_cs() (in module qstack.spahm.rho.dmb_rep_bond) vector_to_tensormap() (in module qstack.equio) vectorize_c() (in module qstack.spahm.rho.sym)

vectorize_c_MR2021() (in module qstack.spahm.rho.sym) vectorize_c_short() (in module qstack.spahm.rho.sym) vstack_padding() (in module qstack.mathutils.array)

X

xyz() (in module qstack.mathutils.xyz_integrals_float) (in module qstack.mathutils.xyz_integrals_sym)

xyz_comment_line_parser() (in module qstack.compound) xyz_to_mol() (in module qstack.compound) xyzint_wrapper() (in module qstack.mathutils.wigner)