a_operator()
a_operator_two_e()
ac_operator()
ac_operator_two_e()
act_on_top_on_grid_pt()
add_cpoly()
add_cpoly_multiply()
add_integrals_to_map()
add_integrals_to_map_cholesky()
add_integrals_to_map_erf()
add_poly()
add_poly_multiply()
add_task_to_taskserver()
add_to_selection_buffer()
ao_2e_cgtos_schwartz_accel()
ao_2e_cosgtos_schwartz_accel()
ao_idx2_sq()
ao_idx2_sq_rev()
ao_idx2_tri_key()
ao_idx2_tri_rev_key()
ao_l4()
ao_one_e_integral_zero()
ao_ortho_cano_to_ao()
ao_power_index()
ao_to_mo()
ao_two_e_integral()
ao_two_e_integral_cgtos()
ao_two_e_integral_cosgtos()
ao_two_e_integral_erf()
ao_two_e_integral_schwartz_accel()
ao_two_e_integral_schwartz_accel_erf()
ao_two_e_integral_zero()
ao_two_e_integrals_erf_in_map_collector()
ao_two_e_integrals_erf_in_map_slave()
ao_two_e_integrals_erf_in_map_slave_inproc()
ao_two_e_integrals_erf_in_map_slave_tcp()
ao_two_e_integrals_in_map_collector()
ao_two_e_integrals_in_map_slave()
ao_two_e_integrals_in_map_slave_inproc()
ao_two_e_integrals_in_map_slave_tcp()
ao_value()
apply_excitation()
apply_hole()
apply_holes()
apply_mo_rotation()
apply_particle()
apply_particles()
apply_rotation()
approx_dble()
attachement_orb()
berf()
beta_rs()
bielec_no_basis()
bielec_pqxx()
bielec_pqxx_no()
bielec_pxxq()
bielec_pxxq_no()
binary_search_cfg()
binom_func()
bitstring_to_hexa()
bitstring_to_list()
bitstring_to_list_ab()
bitstring_to_list_in_selection()
bitstring_to_str()
broadcast_chunks_bit_kind()
broadcast_chunks_double()
broadcast_chunks_integer()
broadcast_chunks_integer8()
build_fock_tmp()
build_singly_excited_wavefunction()
calc_grad_elem()
calc_hess_elem()
cas_based_density()
cas_based_on_top()
cas_based_on_top_density()
cas_complete()
casscf()
cell_function_becke()
cgaussian_product()
cgaussian_product_x()
check_coherence_functional()
check_mem()
check_sym()
cis()
cisd()
clear_ao_erf_map()
clear_ao_map()
clear_bit_to_integer()
clear_mo_erf_map()
clear_mo_map()
compute_ao_integrals_erf_jl()
compute_ao_integrals_jl()
compute_ao_two_e_integrals()
compute_ao_two_e_integrals_erf()
configuration_of_det()
configuration_search_key()
configuration_to_dets()
configuration_to_dets_size()
configuration_to_dets_tree_addressing()
configuration_to_str()
connect_to_taskserver()
connected_to_hf()
connected_to_ref()
connected_to_ref_by_single()
convertorbidstomodelspaceids()
convertwffromcsftodet()
convertwffromdettocsf()
copy_h_apply_buffer_to_wf()
copy_psi_bilinear_to_psi()
correction_to_on_top_from_ueg()
cpx_erf()
cpx_erf_1()
create_guess()
create_microlist()
create_minilist()
create_minilist_find_previous()
create_selection_buffer()
create_wf_of_psi_bilinear_matrix()
crint()
crint_1()
crint_1_vec()
crint_2()
crint_2_vec()
crint_quad_1()
crint_quad_12()
crint_quad_12_vec()
crint_quad_2()
crint_smallz()
crint_smallz_vec()
crint_sum()
d1_norm_inverse_trust_region()
d1_norm_inverse_trust_region_omp()
d1_norm_trust_region()
d1_norm_trust_region_omp()
d2_norm_inverse_trust_region()
d2_norm_inverse_trust_region_omp()
d2_norm_trust_region()
d2_norm_trust_region_omp()
damping_scf()
dav_double_dressed()
davidson_collector()
davidson_csf_collector()
davidson_csf_pull_results()
davidson_csf_push_results()
davidson_csf_push_results_async_send()
davidson_csf_run_slave()
davidson_csf_slave_inproc()
davidson_csf_slave_tcp()
davidson_csf_slave_work()
davidson_diag_csf_hjj()
davidson_diag_h()
davidson_diag_h_csf()
davidson_diag_hjj()
davidson_diag_hjj_sjj()
davidson_diag_hs2()
davidson_diag_nonsym_h()
davidson_diag_nonsym_hjj()
davidson_diag_sx_mat()
davidson_general()
davidson_general_diag_dressed_ext_rout_nonsym_b1space()
davidson_general_ext_rout()
davidson_general_ext_rout_diag_dressed()
davidson_general_ext_rout_dressed()
davidson_general_ext_rout_nonsym_b1space()
davidson_nos2_collector()
davidson_nos2_pull_results()
davidson_nos2_push_results()
davidson_nos2_push_results_async_send()
davidson_nos2_run_slave()
davidson_nos2_slave_inproc()
davidson_nos2_slave_tcp()
davidson_nos2_slave_work()
davidson_pull_results()
davidson_push_results()
davidson_push_results_async_recv()
davidson_push_results_async_send()
davidson_run_slave()
davidson_slave_inproc()
davidson_slave_tcp()
davidson_slave_work()
dberfda()
dble_fact()
dble_fact_even()
dble_fact_odd()
dble_logfact()
debug_cfg()
debug_det()
debug_spindet()
decode_exc()
decode_exc_spin()
delete_selection_buffer()
delta_lrsr_ldaerf()
dens_grad_a_b_no_core_and_aos_grad_aos_at_r()
density_and_grad_alpha_beta()
density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r()
density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r()
derf_mu_x()
derivative_knowles_function()
det_allowed_ormas()
det_copy()
det_extract()
det_inf()
det_search_key()
detcmp()
deteq()
diag_h_mat_elem()
diag_h_mat_elem_fock()
diag_h_mat_elem_one_e()
diag_hessian_list_opt()
diag_hessian_opt()
diag_mat_per_fock_degen()
diag_mat_per_fock_degen_core()
diag_nonsym_right()
diag_s_mat_elem()
diag_wee_mat_elem()
diagonalization_hessian()
diagonalize_ci()
diagonalize_h()
diagonalize_sym_matrix()
disconnect_from_taskserver()
disconnect_from_taskserver_state()
dm_dft_alpha_beta_and_all_aos_at_r()
dm_dft_alpha_beta_at_r()
dm_dft_alpha_beta_no_core_at_r()
do_schwartz_accel()
do_single_excitation()
do_single_excitation_cfg()
do_single_excitation_cfg_with_type()
dpol()
dpold()
dpoldd()
dress_calc()
dressing_diag_uv()
driver_optorb()
dset_order()
dset_order_big()
dump_ao_integrals_erf()
dump_mo_integrals()
ec_lda()
ec_lda_sr()
ec_lyp2()
ec_lyp_88()
ec_md_on_top_pbe_mu_corrected()
ec_md_pbe_on_top_general()
ec_only_lda_sr()
ec_pbe_only()
ec_pbe_sr()
ec_scan()
ecmd_pbe_ueg_at_r()
ecorrlr()
ecpw()
eigsvd()
end_parallel_job()
end_zmq_pair_socket()
end_zmq_pull_socket()
end_zmq_push_socket()
end_zmq_sub_socket()
end_zmq_to_qp_run_socket()
eps_c_md_pbe_at_grid_pt()
eps_c_md_pbe_from_density()
erf_e()
erf_f()
erf_g()
erf_h()
eri()
eri_cgtos()
eri_cosgtos()
eri_erf()
esrc_md_ldaerf()
ex_lda()
ex_lda_sr()
ex_pbe_sr()
ex_pbe_sr_only()
example_becke_numerical_grid()
example_bitmask()
example_determinants()
example_determinants_psi_det()
exp_matrix()
exp_matrix_taylor()
export_trexio()
export_trexio_prog()
extract_cas()
extrapolate_data()
f_function_becke()
f_hf_valence_ab()
f_integral()
f_norm_trust_region()
f_norm_trust_region_omp()
fact()
factorial()
fc_integral()
fci()
fcidump()
fcidump_pyscf()
fill_buffer_double()
fill_buffer_single()
fill_h_apply_buffer_no_selection()
fill_h_apply_buffer_selection()
filter_connected()
filter_connected_i_h_psi0()
filter_not_connected()
find_rotation()
first_diag_hessian_list_opt()
first_diag_hessian_opt()
first_gradient_list_opt()
first_gradient_opt()
first_hessian_list_opt()
first_hessian_opt()
format_w_error()
four_idx_dgemm()
four_idx_dgemm_erf()
four_idx_transform()
g0_dg0()
g0_dg0_d2g0()
g0_ueg_mu()
g0_ueg_mu_inf()
g0d()
g0dd()
g0f()
g0s()
gauleg()
gaussian_product()
gaussian_product_v()
gaussian_product_x()
gaussian_product_x_v()
generate_all_alpha_beta_det_products()
generate_all_singles_cfg()
generate_all_singles_cfg_with_type()
generate_cas_space()
get_a_squared()
get_ab_prod()
get_all_spin_doubles()
get_all_spin_doubles_1()
get_all_spin_doubles_2()
get_all_spin_doubles_3()
get_all_spin_doubles_4()
get_all_spin_doubles_n_int()
get_all_spin_singles()
get_all_spin_singles_1()
get_all_spin_singles_2()
get_all_spin_singles_3()
get_all_spin_singles_4()
get_all_spin_singles_and_doubles()
get_all_spin_singles_and_doubles_1()
get_all_spin_singles_and_doubles_2()
get_all_spin_singles_and_doubles_3()
get_all_spin_singles_and_doubles_4()
get_all_spin_singles_and_doubles_n_int()
get_all_spin_singles_n_int()
get_ao_erf_map_size()
get_ao_integ_chol()
get_ao_map_size()
get_ao_two_e_integral()
get_ao_two_e_integral_erf()
get_ao_two_e_integral_periodic()
get_ao_two_e_integrals()
get_ao_two_e_integrals_erf()
get_ao_two_e_integrals_erf_non_zero()
get_ao_two_e_integrals_non_zero()
get_ao_two_e_integrals_non_zero_jl()
get_ao_two_e_integrals_non_zero_jl_from_list()
get_ao_two_e_integrals_periodic()
get_d0()
get_d0_reference()
get_d1()
get_d1_reference()
get_d2()
get_d2_reference()
get_double_excitation()
get_double_excitation_spin()
get_energy()
get_excitation()
get_excitation_degree()
get_excitation_degree_spin()
get_excitation_degree_vector()
get_excitation_degree_vector_double_alpha_beta()
get_excitation_degree_vector_single()
get_excitation_degree_vector_single_or_exchange()
get_excitation_degree_vector_single_or_exchange_verbose()
get_excitation_general()
get_excitation_spin()
get_holes_general()
get_index_in_psi_det_alpha_unique()
get_index_in_psi_det_beta_unique()
get_index_in_psi_det_sorted_bit()
get_inverse()
get_inverse_complex()
get_lccsd_2()
get_m0()
get_m1()
get_m2()
get_mask_phase()
get_mo_erf_map_size()
get_mo_map_size()
get_mo_two_e_integral_erf()
get_mo_two_e_integrals()
get_mo_two_e_integrals_cache()
get_mo_two_e_integrals_coulomb_ii()
get_mo_two_e_integrals_erf()
get_mo_two_e_integrals_erf_coulomb_ii()
get_mo_two_e_integrals_erf_exch_ii()
get_mo_two_e_integrals_erf_i1j1()
get_mo_two_e_integrals_erf_ij()
get_mo_two_e_integrals_exch_ii()
get_mo_two_e_integrals_i1j1()
get_mo_two_e_integrals_ij()
get_occupation_from_dets()
get_particles_general()
get_phase()
get_phase_bi()
get_phase_general()
get_phase_qp_to_cfg()
get_phasemask_bit()
get_pseudo_inverse()
get_pseudo_inverse_complex()
get_s2()
get_single_excitation()
get_single_excitation_from_fock()
get_single_excitation_spin()
get_task_from_taskserver()
get_tasks_from_taskserver()
get_total_available_memory()
get_two_e_integral()
get_two_e_integral_cache()
get_uj_s2_ui()
getmobiles()
getnsomo()
getunitandopen()
give_active_on_top_in_r_one_state()
give_all_aos_and_grad_and_lapl_at_r()
give_all_aos_and_grad_at_r()
give_all_aos_at_r()
give_all_erf_kl_ao()
give_all_mos_and_grad_and_lapl_at_r()
give_all_mos_and_grad_at_r()
give_all_mos_at_r()
give_all_stuffs_in_r_for_lyp_88()
give_cas_density_in_r()
give_core_inact_act_density_in_r()
give_degen()
give_degen_full_list()
give_degen_full_listcore()
give_explicit_poly_and_gaussian()
give_explicit_poly_and_gaussian_double()
give_explicit_poly_and_gaussian_v()
give_explicit_poly_and_gaussian_x()
give_f_aa_val_ab()
give_f_ia_val_ab()
give_f_ii_val_ab()
give_mu_of_r_cas()
give_n2_aa_val_ab()
give_n2_cas()
give_n2_ia_val_ab()
give_n2_ii_val_ab()
give_on_top_gradient()
give_on_top_in_r_one_state()
give_pol_in_r()
give_polynom_mult_center_x()
give_polynomial_mult_center_one_e()
give_polynomial_mult_center_one_e_erf()
give_polynomial_mult_center_one_e_erf_opt()
gpw()
grad_rho_ab_to_grad_rho_oc()
gradient_list_opt()
gradient_opt()
gradvec_ia()
gradvec_it()
gradvec_ta()
guess_hcore()
guess_huckel()
h_apply_cis()
h_apply_cis_diexc()
h_apply_cis_diexcorg()
h_apply_cis_diexcp()
h_apply_cis_monoexc()
h_apply_cis_sym()
h_apply_cis_sym_diexc()
h_apply_cis_sym_diexcorg()
h_apply_cis_sym_diexcp()
h_apply_cis_sym_monoexc()
h_apply_cisd()
h_apply_cisd_diexc()
h_apply_cisd_diexcorg()
h_apply_cisd_diexcp()
h_apply_cisd_monoexc()
h_apply_cisd_sym()
h_apply_cisd_sym_diexc()
h_apply_cisd_sym_diexcorg()
h_apply_cisd_sym_diexcp()
h_apply_cisd_sym_monoexc()
h_apply_mp2()
h_apply_mp2_diexc()
h_apply_mp2_diexcorg()
h_apply_mp2_diexcp()
h_apply_mp2_monoexc()
h_apply_mp2_selection()
h_apply_mp2_selection_diexc()
h_apply_mp2_selection_diexcorg()
h_apply_mp2_selection_diexcp()
h_apply_mp2_selection_monoexc()
h_func()
h_s2_u_0_nstates_openmp()
h_s2_u_0_nstates_openmp_work()
h_s2_u_0_nstates_openmp_work_1()
h_s2_u_0_nstates_openmp_work_2()
h_s2_u_0_nstates_openmp_work_3()
h_s2_u_0_nstates_openmp_work_4()
h_s2_u_0_nstates_openmp_work_n_int()
h_s2_u_0_nstates_zmq()
h_s2_u_0_two_e_nstates_openmp()
h_s2_u_0_two_e_nstates_openmp_work()
h_s2_u_0_two_e_nstates_openmp_work_1()
h_s2_u_0_two_e_nstates_openmp_work_2()
h_s2_u_0_two_e_nstates_openmp_work_3()
h_s2_u_0_two_e_nstates_openmp_work_4()
h_s2_u_0_two_e_nstates_openmp_work_n_int()
h_u_0_nstates_openmp()
h_u_0_nstates_openmp_work()
h_u_0_nstates_openmp_work_1()
h_u_0_nstates_openmp_work_2()
h_u_0_nstates_openmp_work_3()
h_u_0_nstates_openmp_work_4()
h_u_0_nstates_openmp_work_n_int()
h_u_0_nstates_zmq()
hcalc_template()
hcore_guess()
hermite()
hessian_list_opt()
hessian_opt()
hessmat_iajb()
hessmat_iatb()
hessmat_itja()
hessmat_itju()
hessmat_itua()
hessmat_taub()
hpsi()
huckel_guess()
i2set_order()
i2set_order_big()
i8set_order()
i8set_order_big()
i_h_j()
i_h_j_double_alpha_beta()
i_h_j_double_spin()
i_h_j_mono_spin_one_e()