mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
Updated documentation
This commit is contained in:
parent
00fce99d57
commit
5eaa469948
@ -387,7 +387,6 @@ Providers
|
||||
* :c:data:`energy_x_sr_pbe`
|
||||
|
||||
|
||||
|
||||
.. c:var:: potential_sr_c_alpha_ao_lda
|
||||
|
||||
|
||||
|
||||
@ -824,664 +824,6 @@ Index of Providers
|
||||
Index of Subroutines/Functions
|
||||
------------------------------
|
||||
|
||||
* :c:func:`a_coef`
|
||||
* :c:func:`a_operator`
|
||||
* :c:func:`a_operator_two_e`
|
||||
* :c:func:`ac_operator`
|
||||
* :c:func:`ac_operator_two_e`
|
||||
* :c:func:`add_integrals_to_map`
|
||||
* :c:func:`add_integrals_to_map_erf`
|
||||
* :c:func:`add_integrals_to_map_no_exit_34`
|
||||
* :c:func:`add_integrals_to_map_three_indices`
|
||||
* :c:func:`add_poly`
|
||||
* :c:func:`add_poly_multiply`
|
||||
* :c:func:`add_task_to_taskserver`
|
||||
* :c:func:`add_to_selection_buffer`
|
||||
* :c:func:`ao_l4`
|
||||
* :c:func:`ao_ortho_cano_to_ao`
|
||||
* :c:func:`ao_power_index`
|
||||
* :c:func:`ao_to_mo`
|
||||
* :c:func:`ao_two_e_integral`
|
||||
* :c:func:`ao_two_e_integral_erf`
|
||||
* :c:func:`ao_two_e_integral_schwartz_accel`
|
||||
* :c:func:`ao_two_e_integral_schwartz_accel_erf`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_collector`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_inproc`
|
||||
* :c:func:`ao_two_e_integrals_erf_in_map_slave_tcp`
|
||||
* :c:func:`ao_two_e_integrals_in_map_collector`
|
||||
* :c:func:`ao_two_e_integrals_in_map_slave`
|
||||
* :c:func:`ao_two_e_integrals_in_map_slave_inproc`
|
||||
* :c:func:`ao_two_e_integrals_in_map_slave_tcp`
|
||||
* :c:func:`ao_value`
|
||||
* :c:func:`apply_excitation`
|
||||
* :c:func:`apply_hole`
|
||||
* :c:func:`apply_holes`
|
||||
* :c:func:`apply_particle`
|
||||
* :c:func:`apply_particles`
|
||||
* :c:func:`apply_rotation`
|
||||
* :c:func:`approx_dble`
|
||||
* :c:func:`b_coef`
|
||||
* :c:func:`berf`
|
||||
* :c:func:`binom_func`
|
||||
* :c:func:`bitstring_to_hexa`
|
||||
* :c:func:`bitstring_to_list`
|
||||
* :c:func:`bitstring_to_list_ab`
|
||||
* :c:func:`bitstring_to_list_in_selection`
|
||||
* :c:func:`bitstring_to_str`
|
||||
* :c:func:`broadcast_chunks_bit_kind`
|
||||
* :c:func:`broadcast_chunks_double`
|
||||
* :c:func:`broadcast_chunks_integer`
|
||||
* :c:func:`broadcast_chunks_integer8`
|
||||
* :c:func:`build_fock_tmp`
|
||||
* :c:func:`cell_function_becke`
|
||||
* :c:func:`check_coherence_functional`
|
||||
* :c:func:`check_mem`
|
||||
* :c:func:`cis`
|
||||
* :c:func:`cisd`
|
||||
* :c:func:`clear_ao_erf_map`
|
||||
* :c:func:`clear_ao_map`
|
||||
* :c:func:`clear_bit_to_integer`
|
||||
* :c:func:`clear_mo_erf_map`
|
||||
* :c:func:`clear_mo_map`
|
||||
* :c:func:`compute_ao_integrals_erf_jl`
|
||||
* :c:func:`compute_ao_integrals_jl`
|
||||
* :c:func:`compute_ao_two_e_integrals`
|
||||
* :c:func:`compute_ao_two_e_integrals_erf`
|
||||
* :c:func:`connect_to_taskserver`
|
||||
* :c:func:`connected_to_ref`
|
||||
* :c:func:`connected_to_ref_by_single`
|
||||
* :c:func:`copy_h_apply_buffer_to_wf`
|
||||
* :c:func:`copy_psi_bilinear_to_psi`
|
||||
* :c:func:`create_guess`
|
||||
* :c:func:`create_microlist`
|
||||
* :c:func:`create_minilist`
|
||||
* :c:func:`create_minilist_find_previous`
|
||||
* :c:func:`create_selection_buffer`
|
||||
* :c:func:`create_wf_of_psi_bilinear_matrix`
|
||||
* :c:func:`damping_scf`
|
||||
* :c:func:`davidson_collector`
|
||||
* :c:func:`davidson_converged`
|
||||
* :c:func:`davidson_diag_hjj_sjj`
|
||||
* :c:func:`davidson_diag_hs2`
|
||||
* :c:func:`davidson_pull_results`
|
||||
* :c:func:`davidson_push_results`
|
||||
* :c:func:`davidson_push_results_async_recv`
|
||||
* :c:func:`davidson_push_results_async_send`
|
||||
* :c:func:`davidson_run_slave`
|
||||
* :c:func:`davidson_slave_inproc`
|
||||
* :c:func:`davidson_slave_tcp`
|
||||
* :c:func:`davidson_slave_work`
|
||||
* :c:func:`dberfda`
|
||||
* :c:func:`dble_fact`
|
||||
* :c:func:`dble_fact_even`
|
||||
* :c:func:`dble_fact_odd`
|
||||
* :c:func:`dble_logfact`
|
||||
* :c:func:`ddfact2`
|
||||
* :c:func:`debug_det`
|
||||
* :c:func:`debug_spindet`
|
||||
* :c:func:`decode_exc`
|
||||
* :c:func:`decode_exc_spin`
|
||||
* :c:func:`delete_selection_buffer`
|
||||
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
|
||||
* :c:func:`derivative_knowles_function`
|
||||
* :c:func:`det_inf`
|
||||
* :c:func:`det_search_key`
|
||||
* :c:func:`detcmp`
|
||||
* :c:func:`deteq`
|
||||
* :c:func:`diag_h_mat_elem`
|
||||
* :c:func:`diag_h_mat_elem_fock`
|
||||
* :c:func:`diag_h_mat_elem_one_e`
|
||||
* :c:func:`diag_s_mat_elem`
|
||||
* :c:func:`diag_wee_mat_elem`
|
||||
* :c:func:`diagonalize_ci`
|
||||
* :c:func:`diagonalize_h`
|
||||
* :c:func:`disconnect_from_taskserver`
|
||||
* :c:func:`disconnect_from_taskserver_state`
|
||||
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
|
||||
* :c:func:`dm_dft_alpha_beta_at_r`
|
||||
* :c:func:`do_single_excitation`
|
||||
* :c:func:`dpol`
|
||||
* :c:func:`dpold`
|
||||
* :c:func:`dpoldd`
|
||||
* :c:func:`dset_order`
|
||||
* :c:func:`dset_order_big`
|
||||
* :c:func:`dsort`
|
||||
* :c:func:`dump_ao_integrals`
|
||||
* :c:func:`dump_ao_integrals_erf`
|
||||
* :c:func:`dump_mo_integrals`
|
||||
* :c:func:`ec_lda`
|
||||
* :c:func:`ec_lda_sr`
|
||||
* :c:func:`ec_only_lda_sr`
|
||||
* :c:func:`ec_pbe_only`
|
||||
* :c:func:`ec_pbe_sr`
|
||||
* :c:func:`ecorrlr`
|
||||
* :c:func:`ecpw`
|
||||
* :c:func:`end_parallel_job`
|
||||
* :c:func:`end_zmq_pair_socket`
|
||||
* :c:func:`end_zmq_pull_socket`
|
||||
* :c:func:`end_zmq_push_socket`
|
||||
* :c:func:`end_zmq_sub_socket`
|
||||
* :c:func:`end_zmq_to_qp_run_socket`
|
||||
* :c:func:`erf0`
|
||||
* :c:func:`eri`
|
||||
* :c:func:`eri_erf`
|
||||
* :c:func:`ex_lda`
|
||||
* :c:func:`ex_lda_sr`
|
||||
* :c:func:`ex_pbe_sr`
|
||||
* :c:func:`ex_pbe_sr_only`
|
||||
* :c:func:`example_becke_numerical_grid`
|
||||
* :c:func:`example_bitmask`
|
||||
* :c:func:`example_determinants`
|
||||
* :c:func:`example_determinants_psi_det`
|
||||
* :c:func:`extrapolate_data`
|
||||
* :c:func:`f_function_becke`
|
||||
* :c:func:`f_integral`
|
||||
* :c:func:`fact`
|
||||
* :c:func:`fci`
|
||||
* :c:func:`fcidump`
|
||||
* :c:func:`fill_buffer_double`
|
||||
* :c:func:`fill_h_apply_buffer_no_selection`
|
||||
* :c:func:`fill_h_apply_buffer_selection`
|
||||
* :c:func:`filter_connected`
|
||||
* :c:func:`filter_connected_i_h_psi0`
|
||||
* :c:func:`filter_not_connected`
|
||||
* :c:func:`find_rotation`
|
||||
* :c:func:`four_idx_transform`
|
||||
* :c:func:`g0d`
|
||||
* :c:func:`g0dd`
|
||||
* :c:func:`g0f`
|
||||
* :c:func:`gammln`
|
||||
* :c:func:`gammp`
|
||||
* :c:func:`gauleg`
|
||||
* :c:func:`gaussian_product`
|
||||
* :c:func:`gaussian_product_x`
|
||||
* :c:func:`gcf`
|
||||
* :c:func:`generate_all_alpha_beta_det_products`
|
||||
* :c:func:`get_all_spin_doubles`
|
||||
* :c:func:`get_all_spin_doubles_1`
|
||||
* :c:func:`get_all_spin_doubles_2`
|
||||
* :c:func:`get_all_spin_doubles_3`
|
||||
* :c:func:`get_all_spin_doubles_4`
|
||||
* :c:func:`get_all_spin_doubles_n_int`
|
||||
* :c:func:`get_all_spin_singles`
|
||||
* :c:func:`get_all_spin_singles_1`
|
||||
* :c:func:`get_all_spin_singles_2`
|
||||
* :c:func:`get_all_spin_singles_3`
|
||||
* :c:func:`get_all_spin_singles_4`
|
||||
* :c:func:`get_all_spin_singles_and_doubles`
|
||||
* :c:func:`get_all_spin_singles_and_doubles_1`
|
||||
* :c:func:`get_all_spin_singles_and_doubles_2`
|
||||
* :c:func:`get_all_spin_singles_and_doubles_3`
|
||||
* :c:func:`get_all_spin_singles_and_doubles_4`
|
||||
* :c:func:`get_all_spin_singles_and_doubles_n_int`
|
||||
* :c:func:`get_all_spin_singles_n_int`
|
||||
* :c:func:`get_ao_erf_map_size`
|
||||
* :c:func:`get_ao_map_size`
|
||||
* :c:func:`get_ao_two_e_integral`
|
||||
* :c:func:`get_ao_two_e_integral_erf`
|
||||
* :c:func:`get_ao_two_e_integrals`
|
||||
* :c:func:`get_ao_two_e_integrals_erf`
|
||||
* :c:func:`get_ao_two_e_integrals_erf_non_zero`
|
||||
* :c:func:`get_ao_two_e_integrals_non_zero`
|
||||
* :c:func:`get_d0`
|
||||
* :c:func:`get_d1`
|
||||
* :c:func:`get_d2`
|
||||
* :c:func:`get_double_excitation`
|
||||
* :c:func:`get_double_excitation_spin`
|
||||
* :c:func:`get_excitation`
|
||||
* :c:func:`get_excitation_degree`
|
||||
* :c:func:`get_excitation_degree_spin`
|
||||
* :c:func:`get_excitation_degree_vector`
|
||||
* :c:func:`get_excitation_degree_vector_double_alpha_beta`
|
||||
* :c:func:`get_excitation_degree_vector_single`
|
||||
* :c:func:`get_excitation_degree_vector_single_or_exchange`
|
||||
* :c:func:`get_excitation_degree_vector_single_or_exchange_verbose`
|
||||
* :c:func:`get_excitation_spin`
|
||||
* :c:func:`get_index_in_psi_det_alpha_unique`
|
||||
* :c:func:`get_index_in_psi_det_beta_unique`
|
||||
* :c:func:`get_index_in_psi_det_sorted_bit`
|
||||
* :c:func:`get_inverse`
|
||||
* :c:func:`get_mask_phase`
|
||||
* :c:func:`get_mo_erf_map_size`
|
||||
* :c:func:`get_mo_map_size`
|
||||
* :c:func:`get_mo_two_e_integral_erf`
|
||||
* :c:func:`get_mo_two_e_integrals`
|
||||
* :c:func:`get_mo_two_e_integrals_coulomb_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_erf`
|
||||
* :c:func:`get_mo_two_e_integrals_erf_coulomb_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_erf_exch_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_erf_i1j1`
|
||||
* :c:func:`get_mo_two_e_integrals_erf_ij`
|
||||
* :c:func:`get_mo_two_e_integrals_exch_ii`
|
||||
* :c:func:`get_mo_two_e_integrals_i1j1`
|
||||
* :c:func:`get_mo_two_e_integrals_ij`
|
||||
* :c:func:`get_occupation_from_dets`
|
||||
* :c:func:`get_phase`
|
||||
* :c:func:`get_phase_bi`
|
||||
* :c:func:`get_phasemask_bit`
|
||||
* :c:func:`get_pseudo_inverse`
|
||||
* :c:func:`get_s2`
|
||||
* :c:func:`get_single_excitation`
|
||||
* :c:func:`get_single_excitation_from_fock`
|
||||
* :c:func:`get_single_excitation_spin`
|
||||
* :c:func:`get_task_from_taskserver`
|
||||
* :c:func:`get_tasks_from_taskserver`
|
||||
* :c:func:`get_two_e_integral`
|
||||
* :c:func:`get_uj_s2_ui`
|
||||
* :c:func:`getmobiles`
|
||||
* :c:func:`getunitandopen`
|
||||
* :c:func:`give_all_aos_and_grad_and_lapl_at_r`
|
||||
* :c:func:`give_all_aos_and_grad_at_r`
|
||||
* :c:func:`give_all_aos_at_r`
|
||||
* :c:func:`give_all_erf_kl_ao`
|
||||
* :c:func:`give_all_mos_and_grad_and_lapl_at_r`
|
||||
* :c:func:`give_all_mos_and_grad_at_r`
|
||||
* :c:func:`give_all_mos_at_r`
|
||||
* :c:func:`give_explicit_poly_and_gaussian`
|
||||
* :c:func:`give_explicit_poly_and_gaussian_double`
|
||||
* :c:func:`give_explicit_poly_and_gaussian_x`
|
||||
* :c:func:`give_polynom_mult_center_x`
|
||||
* :c:func:`give_polynomial_mult_center_one_e`
|
||||
* :c:func:`gpw`
|
||||
* :c:func:`grad_rho_ab_to_grad_rho_oc`
|
||||
* :c:func:`gser`
|
||||
* :c:func:`h_apply_cis`
|
||||
* :c:func:`h_apply_cis_diexc`
|
||||
* :c:func:`h_apply_cis_diexcorg`
|
||||
* :c:func:`h_apply_cis_diexcp`
|
||||
* :c:func:`h_apply_cis_monoexc`
|
||||
* :c:func:`h_apply_cisd`
|
||||
* :c:func:`h_apply_cisd_diexc`
|
||||
* :c:func:`h_apply_cisd_diexcorg`
|
||||
* :c:func:`h_apply_cisd_diexcp`
|
||||
* :c:func:`h_apply_cisd_monoexc`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_2`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_3`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_4`
|
||||
* :c:func:`h_s2_u_0_nstates_openmp_work_n_int`
|
||||
* :c:func:`h_s2_u_0_nstates_zmq`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_1`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_2`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_3`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_4`
|
||||
* :c:func:`h_s2_u_0_two_e_nstates_openmp_work_n_int`
|
||||
* :c:func:`hcore_guess`
|
||||
* :c:func:`heap_dsort`
|
||||
* :c:func:`heap_dsort_big`
|
||||
* :c:func:`heap_i2sort`
|
||||
* :c:func:`heap_i2sort_big`
|
||||
* :c:func:`heap_i8sort`
|
||||
* :c:func:`heap_i8sort_big`
|
||||
* :c:func:`heap_isort`
|
||||
* :c:func:`heap_isort_big`
|
||||
* :c:func:`heap_sort`
|
||||
* :c:func:`heap_sort_big`
|
||||
* :c:func:`hermite`
|
||||
* :c:func:`huckel_guess`
|
||||
* :c:func:`i2set_order`
|
||||
* :c:func:`i2set_order_big`
|
||||
* :c:func:`i2sort`
|
||||
* :c:func:`i8set_order`
|
||||
* :c:func:`i8set_order_big`
|
||||
* :c:func:`i8sort`
|
||||
* :c:func:`i_h_j`
|
||||
* :c:func:`i_h_j_double_alpha_beta`
|
||||
* :c:func:`i_h_j_double_spin`
|
||||
* :c:func:`i_h_j_mono_spin_one_e`
|
||||
* :c:func:`i_h_j_one_e`
|
||||
* :c:func:`i_h_j_s2`
|
||||
* :c:func:`i_h_j_single_spin`
|
||||
* :c:func:`i_h_j_two_e`
|
||||
* :c:func:`i_h_j_verbose`
|
||||
* :c:func:`i_h_psi`
|
||||
* :c:func:`i_h_psi_minilist`
|
||||
* :c:func:`i_s2_psi_minilist`
|
||||
* :c:func:`i_wee_j_single`
|
||||
* :c:func:`i_x1_pol_mult`
|
||||
* :c:func:`initialize_bitmask_to_restart_ones`
|
||||
* :c:func:`initialize_mo_coef_begin_iteration`
|
||||
* :c:func:`insert_into_ao_integrals_erf_map`
|
||||
* :c:func:`insert_into_ao_integrals_map`
|
||||
* :c:func:`insertion_dsort`
|
||||
* :c:func:`insertion_dsort_big`
|
||||
* :c:func:`insertion_i2sort`
|
||||
* :c:func:`insertion_i2sort_big`
|
||||
* :c:func:`insertion_i8sort`
|
||||
* :c:func:`insertion_i8sort_big`
|
||||
* :c:func:`insertion_isort`
|
||||
* :c:func:`insertion_isort_big`
|
||||
* :c:func:`insertion_sort`
|
||||
* :c:func:`insertion_sort_big`
|
||||
* :c:func:`int_gaus_pol`
|
||||
* :c:func:`integrale_new`
|
||||
* :c:func:`integrale_new_erf`
|
||||
* :c:func:`is_a_1h`
|
||||
* :c:func:`is_a_1h1p`
|
||||
* :c:func:`is_a_1h2p`
|
||||
* :c:func:`is_a_1p`
|
||||
* :c:func:`is_a_2h`
|
||||
* :c:func:`is_a_2h1p`
|
||||
* :c:func:`is_a_2p`
|
||||
* :c:func:`is_a_two_holes_two_particles`
|
||||
* :c:func:`is_connected_to`
|
||||
* :c:func:`is_connected_to_by_single`
|
||||
* :c:func:`is_i_in_virtual`
|
||||
* :c:func:`is_in_wavefunction`
|
||||
* :c:func:`is_spin_flip_possible`
|
||||
* :c:func:`is_the_hole_in_det`
|
||||
* :c:func:`is_the_particl_in_det`
|
||||
* :c:func:`iset_order`
|
||||
* :c:func:`iset_order_big`
|
||||
* :c:func:`isort`
|
||||
* :c:func:`knowles_function`
|
||||
* :c:func:`ks_scf`
|
||||
* :c:func:`lapack_diag`
|
||||
* :c:func:`lapack_diagd`
|
||||
* :c:func:`list_to_bitstring`
|
||||
* :c:func:`load_ao_integrals`
|
||||
* :c:func:`load_ao_integrals_erf`
|
||||
* :c:func:`load_mo_integrals`
|
||||
* :c:func:`load_mo_integrals_erf`
|
||||
* :c:func:`logfact`
|
||||
* :c:func:`lowercase`
|
||||
* :c:func:`make_s2_eigenfunction`
|
||||
* :c:func:`make_selection_buffer_s2`
|
||||
* :c:func:`map_load_from_disk`
|
||||
* :c:func:`map_save_to_disk`
|
||||
* :c:func:`memory_of_double`
|
||||
* :c:func:`memory_of_int`
|
||||
* :c:func:`merge_selection_buffers`
|
||||
* :c:func:`mix_mo_jk`
|
||||
* :c:func:`mo_as_eigvectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix`
|
||||
* :c:func:`mo_as_svd_vectors_of_mo_matrix_eig`
|
||||
* :c:func:`mo_to_ao`
|
||||
* :c:func:`mo_to_ao_no_overlap`
|
||||
* :c:func:`mo_two_e_integral`
|
||||
* :c:func:`mo_two_e_integral_erf`
|
||||
* :c:func:`mo_two_e_integrals_erf_index`
|
||||
* :c:func:`mo_two_e_integrals_index`
|
||||
* :c:func:`modify_bitmasks_for_hole`
|
||||
* :c:func:`modify_bitmasks_for_hole_in_out`
|
||||
* :c:func:`modify_bitmasks_for_particl`
|
||||
* :c:func:`molden`
|
||||
* :c:func:`mpi_print`
|
||||
* :c:func:`multiply_poly`
|
||||
* :c:func:`n_pt_sup`
|
||||
* :c:func:`nai_pol_mult`
|
||||
* :c:func:`nai_pol_mult_erf`
|
||||
* :c:func:`nai_pol_mult_erf_ao`
|
||||
* :c:func:`new_parallel_job`
|
||||
* :c:func:`new_zmq_pair_socket`
|
||||
* :c:func:`new_zmq_pull_socket`
|
||||
* :c:func:`new_zmq_push_socket`
|
||||
* :c:func:`new_zmq_sub_socket`
|
||||
* :c:func:`new_zmq_to_qp_run_socket`
|
||||
* :c:func:`normalize`
|
||||
* :c:func:`number_of_holes`
|
||||
* :c:func:`number_of_holes_verbose`
|
||||
* :c:func:`number_of_particles`
|
||||
* :c:func:`number_of_particles_verbose`
|
||||
* :c:func:`occ_pattern_of_det`
|
||||
* :c:func:`occ_pattern_search_key`
|
||||
* :c:func:`occ_pattern_to_dets`
|
||||
* :c:func:`occ_pattern_to_dets_size`
|
||||
* :c:func:`ortho_canonical`
|
||||
* :c:func:`ortho_lowdin`
|
||||
* :c:func:`ortho_qr`
|
||||
* :c:func:`ortho_qr_unblocked`
|
||||
* :c:func:`orthonormalize_mos`
|
||||
* :c:func:`overlap_bourrin_deriv_x`
|
||||
* :c:func:`overlap_bourrin_dipole`
|
||||
* :c:func:`overlap_bourrin_spread`
|
||||
* :c:func:`overlap_bourrin_x`
|
||||
* :c:func:`overlap_gaussian_x`
|
||||
* :c:func:`overlap_x_abs`
|
||||
* :c:func:`past_d1`
|
||||
* :c:func:`past_d2`
|
||||
* :c:func:`perturb_buffer_by_mono_dummy`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_by_mono_moller_plesset`
|
||||
* :c:func:`perturb_buffer_by_mono_qdpt`
|
||||
* :c:func:`perturb_buffer_dummy`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2`
|
||||
* :c:func:`perturb_buffer_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`perturb_buffer_moller_plesset`
|
||||
* :c:func:`perturb_buffer_qdpt`
|
||||
* :c:func:`primitive_value`
|
||||
* :c:func:`print_ci_vectors`
|
||||
* :c:func:`print_det`
|
||||
* :c:func:`print_e_conv`
|
||||
* :c:func:`print_extrapolated_energy`
|
||||
* :c:func:`print_generators_bitmasks_holes`
|
||||
* :c:func:`print_generators_bitmasks_holes_for_one_generator`
|
||||
* :c:func:`print_generators_bitmasks_particles`
|
||||
* :c:func:`print_generators_bitmasks_particles_for_one_generator`
|
||||
* :c:func:`print_memory_usage`
|
||||
* :c:func:`print_spindet`
|
||||
* :c:func:`print_summary`
|
||||
* :c:func:`print_wf`
|
||||
* :c:func:`provide_all_mo_integrals_erf`
|
||||
* :c:func:`provide_everything`
|
||||
* :c:func:`pt2`
|
||||
* :c:func:`pt2_collector`
|
||||
* :c:func:`pt2_dummy`
|
||||
* :c:func:`pt2_epstein_nesbet`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2`
|
||||
* :c:func:`pt2_epstein_nesbet_2x2_no_ci_diag`
|
||||
* :c:func:`pt2_find_sample`
|
||||
* :c:func:`pt2_find_sample_lr`
|
||||
* :c:func:`pt2_moller_plesset`
|
||||
* :c:func:`pt2_qdpt`
|
||||
* :c:func:`pt2_slave_inproc`
|
||||
* :c:func:`pull_pt2`
|
||||
* :c:func:`pull_pt2_results`
|
||||
* :c:func:`pull_selection_results`
|
||||
* :c:func:`push_integrals`
|
||||
* :c:func:`push_pt2`
|
||||
* :c:func:`push_pt2_results`
|
||||
* :c:func:`push_pt2_results_async_recv`
|
||||
* :c:func:`push_pt2_results_async_send`
|
||||
* :c:func:`push_selection_results`
|
||||
* :c:func:`qp_stop`
|
||||
* :c:func:`qrpa`
|
||||
* :c:func:`qrpad`
|
||||
* :c:func:`qrpadd`
|
||||
* :c:func:`quick_dsort`
|
||||
* :c:func:`quick_i2sort`
|
||||
* :c:func:`quick_i8sort`
|
||||
* :c:func:`quick_isort`
|
||||
* :c:func:`quick_sort`
|
||||
* :c:func:`read_dets`
|
||||
* :c:func:`recentered_poly2`
|
||||
* :c:func:`remove_duplicates_in_psi_det`
|
||||
* :c:func:`remove_duplicates_in_selection_buffer`
|
||||
* :c:func:`remove_small_contributions`
|
||||
* :c:func:`reorder_core_orb`
|
||||
* :c:func:`reset_zmq_addresses`
|
||||
* :c:func:`resident_memory`
|
||||
* :c:func:`resize_h_apply_buffer`
|
||||
* :c:func:`rho_ab_to_rho_oc`
|
||||
* :c:func:`rho_oc_to_rho_ab`
|
||||
* :c:func:`rint`
|
||||
* :c:func:`rint1`
|
||||
* :c:func:`rint_large_n`
|
||||
* :c:func:`rint_sum`
|
||||
* :c:func:`rinteg`
|
||||
* :c:func:`rintgauss`
|
||||
* :c:func:`roothaan_hall_scf`
|
||||
* :c:func:`routine`
|
||||
* :c:func:`routine_e_conv`
|
||||
* :c:func:`routine_example_psi_det`
|
||||
* :c:func:`routine_save_one_e_dm`
|
||||
* :c:func:`rs_ks_scf`
|
||||
* :c:func:`run`
|
||||
* :c:func:`run_cipsi`
|
||||
* :c:func:`run_pt2_slave`
|
||||
* :c:func:`run_pt2_slave_large`
|
||||
* :c:func:`run_pt2_slave_small`
|
||||
* :c:func:`run_selection_slave`
|
||||
* :c:func:`run_slave_cipsi`
|
||||
* :c:func:`run_slave_main`
|
||||
* :c:func:`run_stochastic_cipsi`
|
||||
* :c:func:`s2_u_0`
|
||||
* :c:func:`s2_u_0_nstates`
|
||||
* :c:func:`sabpartial`
|
||||
* :c:func:`save_energy`
|
||||
* :c:func:`save_erf_two_e_integrals_ao`
|
||||
* :c:func:`save_erf_two_e_integrals_mo`
|
||||
* :c:func:`save_erf_two_e_ints_ao_into_ints_ao`
|
||||
* :c:func:`save_erf_two_e_ints_mo_into_ints_mo`
|
||||
* :c:func:`save_iterations`
|
||||
* :c:func:`save_mos`
|
||||
* :c:func:`save_mos_truncated`
|
||||
* :c:func:`save_natorb`
|
||||
* :c:func:`save_natural_mos`
|
||||
* :c:func:`save_one_e_dm`
|
||||
* :c:func:`save_ortho_mos`
|
||||
* :c:func:`save_ref_determinant`
|
||||
* :c:func:`save_wavefunction`
|
||||
* :c:func:`save_wavefunction_general`
|
||||
* :c:func:`save_wavefunction_specified`
|
||||
* :c:func:`save_wavefunction_truncated`
|
||||
* :c:func:`save_wavefunction_unsorted`
|
||||
* :c:func:`scf`
|
||||
* :c:func:`select_connected`
|
||||
* :c:func:`select_singles_and_doubles`
|
||||
* :c:func:`selection_collector`
|
||||
* :c:func:`selection_slave_inproc`
|
||||
* :c:func:`set_bit_to_integer`
|
||||
* :c:func:`set_bitmask_hole_as_input`
|
||||
* :c:func:`set_bitmask_particl_as_input`
|
||||
* :c:func:`set_natural_mos`
|
||||
* :c:func:`set_order`
|
||||
* :c:func:`set_order_big`
|
||||
* :c:func:`single_excitation_wee`
|
||||
* :c:func:`sort`
|
||||
* :c:func:`sort_dets_ab`
|
||||
* :c:func:`sort_dets_ab_v`
|
||||
* :c:func:`sort_dets_ba_v`
|
||||
* :c:func:`sort_dets_by_det_search_key`
|
||||
* :c:func:`sort_selection_buffer`
|
||||
* :c:func:`sorted_dnumber`
|
||||
* :c:func:`sorted_i2number`
|
||||
* :c:func:`sorted_i8number`
|
||||
* :c:func:`sorted_inumber`
|
||||
* :c:func:`sorted_number`
|
||||
* :c:func:`spin_det_search_key`
|
||||
* :c:func:`splash_pq`
|
||||
* :c:func:`spot_isinwf`
|
||||
* :c:func:`step_function_becke`
|
||||
* :c:func:`svd`
|
||||
* :c:func:`switch_qp_run_to_master`
|
||||
* :c:func:`tamiser`
|
||||
* :c:func:`task_done_to_taskserver`
|
||||
* :c:func:`tasks_done_to_taskserver`
|
||||
* :c:func:`testteethbuilding`
|
||||
* :c:func:`total_memory`
|
||||
* :c:func:`two_e_integrals_index`
|
||||
* :c:func:`two_e_integrals_index_reverse`
|
||||
* :c:func:`u_0_h_u_0`
|
||||
* :c:func:`u_0_h_u_0_two_e`
|
||||
* :c:func:`u_0_s2_u_0`
|
||||
* :c:func:`u_dot_u`
|
||||
* :c:func:`u_dot_v`
|
||||
* :c:func:`v_e_n`
|
||||
* :c:func:`v_grad_rho_oc_to_v_grad_rho_ab`
|
||||
* :c:func:`v_phi`
|
||||
* :c:func:`v_r`
|
||||
* :c:func:`v_rho_ab_to_v_rho_oc`
|
||||
* :c:func:`v_rho_oc_to_v_rho_ab`
|
||||
* :c:func:`v_theta`
|
||||
* :c:func:`vcorrlr`
|
||||
* :c:func:`wait_for_next_state`
|
||||
* :c:func:`wait_for_state`
|
||||
* :c:func:`wait_for_states`
|
||||
* :c:func:`wall_time`
|
||||
* :c:func:`wallis`
|
||||
* :c:func:`wf_of_psi_bilinear_matrix`
|
||||
* :c:func:`write_bool`
|
||||
* :c:func:`write_double`
|
||||
* :c:func:`write_git_log`
|
||||
* :c:func:`write_int`
|
||||
* :c:func:`write_integrals_erf`
|
||||
* :c:func:`write_spindeterminants`
|
||||
* :c:func:`write_time`
|
||||
* :c:func:`zmq_abort`
|
||||
* :c:func:`zmq_delete_task`
|
||||
* :c:func:`zmq_delete_task_async_recv`
|
||||
* :c:func:`zmq_delete_task_async_send`
|
||||
* :c:func:`zmq_delete_tasks`
|
||||
* :c:func:`zmq_delete_tasks_async_recv`
|
||||
* :c:func:`zmq_delete_tasks_async_send`
|
||||
* :c:func:`zmq_get8_dvector`
|
||||
* :c:func:`zmq_get8_ivector`
|
||||
* :c:func:`zmq_get_dmatrix`
|
||||
* :c:func:`zmq_get_dvector`
|
||||
* :c:func:`zmq_get_i8matrix`
|
||||
* :c:func:`zmq_get_imatrix`
|
||||
* :c:func:`zmq_get_int`
|
||||
* :c:func:`zmq_get_int_nompi`
|
||||
* :c:func:`zmq_get_ivector`
|
||||
* :c:func:`zmq_get_n_det`
|
||||
* :c:func:`zmq_get_n_det_alpha_unique`
|
||||
* :c:func:`zmq_get_n_det_beta_unique`
|
||||
* :c:func:`zmq_get_n_det_generators`
|
||||
* :c:func:`zmq_get_n_det_selectors`
|
||||
* :c:func:`zmq_get_n_states`
|
||||
* :c:func:`zmq_get_n_states_diag`
|
||||
* :c:func:`zmq_get_psi`
|
||||
* :c:func:`zmq_get_psi_bilinear`
|
||||
* :c:func:`zmq_get_psi_bilinear_matrix_columns`
|
||||
* :c:func:`zmq_get_psi_bilinear_matrix_order`
|
||||
* :c:func:`zmq_get_psi_bilinear_matrix_rows`
|
||||
* :c:func:`zmq_get_psi_bilinear_matrix_values`
|
||||
* :c:func:`zmq_get_psi_coef`
|
||||
* :c:func:`zmq_get_psi_det`
|
||||
* :c:func:`zmq_get_psi_det_alpha_unique`
|
||||
* :c:func:`zmq_get_psi_det_beta_unique`
|
||||
* :c:func:`zmq_get_psi_det_size`
|
||||
* :c:func:`zmq_get_psi_notouch`
|
||||
* :c:func:`zmq_port`
|
||||
* :c:func:`zmq_pt2`
|
||||
* :c:func:`zmq_put8_dvector`
|
||||
* :c:func:`zmq_put8_ivector`
|
||||
* :c:func:`zmq_put_dmatrix`
|
||||
* :c:func:`zmq_put_dvector`
|
||||
* :c:func:`zmq_put_i8matrix`
|
||||
* :c:func:`zmq_put_imatrix`
|
||||
* :c:func:`zmq_put_int`
|
||||
* :c:func:`zmq_put_ivector`
|
||||
* :c:func:`zmq_put_n_det`
|
||||
* :c:func:`zmq_put_n_det_alpha_unique`
|
||||
* :c:func:`zmq_put_n_det_beta_unique`
|
||||
* :c:func:`zmq_put_n_det_generators`
|
||||
* :c:func:`zmq_put_n_det_selectors`
|
||||
* :c:func:`zmq_put_n_states`
|
||||
* :c:func:`zmq_put_n_states_diag`
|
||||
* :c:func:`zmq_put_psi`
|
||||
* :c:func:`zmq_put_psi_bilinear`
|
||||
* :c:func:`zmq_put_psi_bilinear_matrix_columns`
|
||||
* :c:func:`zmq_put_psi_bilinear_matrix_order`
|
||||
* :c:func:`zmq_put_psi_bilinear_matrix_rows`
|
||||
* :c:func:`zmq_put_psi_bilinear_matrix_values`
|
||||
* :c:func:`zmq_put_psi_coef`
|
||||
* :c:func:`zmq_put_psi_det`
|
||||
* :c:func:`zmq_put_psi_det_alpha_unique`
|
||||
* :c:func:`zmq_put_psi_det_beta_unique`
|
||||
* :c:func:`zmq_put_psi_det_size`
|
||||
* :c:func:`zmq_selection`
|
||||
* :c:func:`zmq_set_running`
|
||||
=======
|
||||
.. hlist::
|
||||
|
||||
* :c:func:`a_coef`
|
||||
|
||||
Loading…
Reference in New Issue
Block a user