Index of ProvidersΒΆ

Index of Subroutines/FunctionsΒΆ

  • a_coef()
  • a_operator()
  • a_operator_two_e()
  • ac_operator()
  • ac_operator_two_e()
  • add_integrals_to_map()
  • add_integrals_to_map_erf()
  • add_integrals_to_map_no_exit_34()
  • add_integrals_to_map_three_indices()
  • add_poly()
  • add_poly_multiply()
  • add_task_to_taskserver()
  • add_to_selection_buffer()
  • ao_l4()
  • ao_ortho_cano_to_ao()
  • ao_power_index()
  • ao_to_mo()
  • ao_two_e_integral()
  • ao_two_e_integral_erf()
  • ao_two_e_integral_schwartz_accel()
  • ao_two_e_integral_schwartz_accel_erf()
  • 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_particle()
  • apply_particles()
  • apply_rotation()
  • approx_dble()
  • b_coef()
  • berf()
  • 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()
  • cell_function_becke()
  • check_coherence_functional()
  • check_mem()
  • 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()
  • connect_to_taskserver()
  • connected_to_ref()
  • connected_to_ref_by_mono()
  • copy_h_apply_buffer_to_wf()
  • copy_psi_bilinear_to_psi()
  • create_guess()
  • create_microlist()
  • create_minilist()
  • create_minilist_find_previous()
  • create_selection_buffer()
  • create_wf_of_psi_bilinear_matrix()
  • damping_scf()
  • davidson_collector()
  • davidson_converged()
  • davidson_diag_hjj_sjj()
  • davidson_diag_hs2()
  • davidson_pull_results()
  • davidson_push_results()
  • davidson_run_slave()
  • davidson_slave_inproc()
  • davidson_slave_tcp()
  • davidson_slave_work()
  • dberfda()
  • dble_fact()
  • dble_fact_even()
  • dble_fact_odd()
  • dble_logfact()
  • ddfact2()
  • debug_det()
  • debug_spindet()
  • decode_exc()
  • decode_exc_spin()
  • delete_selection_buffer()
  • density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r()
  • derivative_knowles_function()
  • det_inf()
  • det_search_key()
  • detcmp()
  • deteq()
  • diag_h_mat_elem()
  • diag_h_mat_elem_fock()
  • diag_h_mat_elem_one_e()
  • diag_s_mat_elem()
  • diag_wee_mat_elem()
  • diagonalize_ci()
  • diagonalize_h()
  • disconnect_from_taskserver()
  • disconnect_from_taskserver_state()
  • dm_dft_alpha_beta_and_all_aos_at_r()
  • dm_dft_alpha_beta_at_r()
  • do_mono_excitation()
  • dpol()
  • dpold()
  • dpoldd()
  • dset_order()
  • dset_order_big()
  • dsort()
  • dump_ao_integrals()
  • dump_ao_integrals_erf()
  • dump_mo_integrals()
  • ec_lda()
  • ec_lda_sr()
  • ec_only_lda_sr()
  • ec_pbe_only()
  • ec_pbe_sr()
  • ecorrlr()
  • ecpw()
  • 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()
  • erf0()
  • eri()
  • eri_erf()
  • ex_lda()
  • ex_lda_sr()
  • ex_pbe_sr()
  • ex_pbe_sr_only()
  • example_becke_numerical_grid()
  • example_bitmask()
  • example_determinants()
  • example_determinants_psi_det()
  • extrapolate_data()
  • f_function_becke()
  • f_integral()
  • fact()
  • fci()
  • fcidump()
  • fill_buffer_double()
  • fill_h_apply_buffer_no_selection()
  • filter_connected()
  • filter_connected_i_h_psi0()
  • filter_not_connected()
  • find_rotation()
  • four_idx_transform()
  • g0d()
  • g0dd()
  • g0f()
  • gammln()
  • gammp()
  • gauleg()
  • gaussian_product()
  • gaussian_product_x()
  • gcf()
  • generate_all_alpha_beta_det_products()
  • 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_map_size()
  • get_ao_two_e_integral()
  • get_ao_two_e_integral_erf()
  • 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_d0()
  • get_d1()
  • get_d2()
  • get_double_excitation()
  • get_double_excitation_spin()
  • get_excitation()
  • get_excitation_degree()
  • get_excitation_degree_spin()
  • get_excitation_degree_vector()
  • get_excitation_degree_vector_double_alpha_beta()
  • get_excitation_degree_vector_mono()
  • get_excitation_degree_vector_mono_or_exchange()
  • get_excitation_degree_vector_mono_or_exchange_verbose()
  • get_excitation_spin()
  • get_index_in_psi_det_alpha_unique()
  • get_index_in_psi_det_beta_unique()
  • get_index_in_psi_det_sorted_bit()
  • get_inverse()
  • 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_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_mono_excitation()
  • get_mono_excitation_from_fock()
  • get_mono_excitation_spin()
  • get_occupation_from_dets()
  • get_phase()
  • get_phase_bi()
  • get_phasemask_bit()
  • get_pseudo_inverse()
  • get_s2()
  • get_task_from_taskserver()
  • get_tasks_from_taskserver()
  • get_two_e_integral()
  • get_uj_s2_ui()
  • getmobiles()
  • getunitandopen()
  • give_all_aos_and_grad_and_lapl_at_r()
  • give_all_aos_and_grad_at_r()
  • give_all_aos_at_r()
  • give_all_aos_at_r_old()
  • 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_explicit_poly_and_gaussian()
  • give_explicit_poly_and_gaussian_double()
  • give_explicit_poly_and_gaussian_x()
  • give_polynom_mult_center_x()
  • give_polynomial_mult_center_one_e()
  • gpw()
  • grad_rho_ab_to_grad_rho_oc()
  • gser()
  • h_apply_cis()
  • h_apply_cis_diexc()
  • h_apply_cis_diexcorg()
  • h_apply_cis_diexcp()
  • h_apply_cis_monoexc()
  • h_apply_cisd()
  • h_apply_cisd_diexc()
  • h_apply_cisd_diexcorg()
  • h_apply_cisd_diexcp()
  • h_apply_cisd_monoexc()
  • 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()
  • hcore_guess()
  • heap_dsort()
  • heap_dsort_big()
  • heap_i2sort()
  • heap_i2sort_big()
  • heap_i8sort()
  • heap_i8sort_big()
  • heap_isort()
  • heap_isort_big()
  • heap_sort()
  • heap_sort_big()
  • hermite()
  • huckel_guess()
  • i2set_order()
  • i2set_order_big()
  • i2sort()
  • i8set_order()
  • i8set_order_big()
  • i8sort()
  • i_h_j()
  • i_h_j_double_alpha_beta()
  • i_h_j_double_spin()
  • i_h_j_mono_spin()
  • i_h_j_mono_spin_one_e()
  • i_h_j_one_e()
  • i_h_j_s2()
  • i_h_j_two_e()
  • i_h_j_verbose()
  • i_h_psi()
  • i_h_psi_minilist()
  • i_s2_psi_minilist()
  • i_wee_j_mono()
  • i_x1_pol_mult()
  • initialize_bitmask_to_restart_ones()
  • initialize_mo_coef_begin_iteration()
  • insert_into_ao_integrals_erf_map()
  • insert_into_ao_integrals_map()
  • insertion_dsort()
  • insertion_dsort_big()
  • insertion_i2sort()
  • insertion_i2sort_big()
  • insertion_i8sort()
  • insertion_i8sort_big()
  • insertion_isort()
  • insertion_isort_big()
  • insertion_sort()
  • insertion_sort_big()
  • int_gaus_pol()
  • integrale_new()
  • integrale_new_erf()
  • is_a_1h()
  • is_a_1h1p()
  • is_a_1h2p()
  • is_a_1p()
  • is_a_2h()
  • is_a_2h1p()
  • is_a_2p()
  • is_a_two_holes_two_particles()
  • is_connected_to()
  • is_connected_to_by_mono()
  • is_i_in_virtual()
  • is_in_wavefunction()
  • is_spin_flip_possible()
  • is_the_hole_in_det()
  • is_the_particl_in_det()
  • iset_order()
  • iset_order_big()
  • isort()
  • knowles_function()
  • ks_scf()
  • lapack_diag()
  • lapack_diagd()
  • list_to_bitstring()
  • load_ao_integrals()
  • load_ao_integrals_erf()
  • load_mo_integrals()
  • load_mo_integrals_erf()
  • logfact()
  • lowercase()
  • make_s2_eigenfunction()
  • make_selection_buffer_s2()
  • map_load_from_disk()
  • map_save_to_disk()
  • memory_of_double()
  • memory_of_int()
  • merge_selection_buffers()
  • mix_mo_jk()
  • mo_as_eigvectors_of_mo_matrix()
  • mo_as_svd_vectors_of_mo_matrix()
  • mo_as_svd_vectors_of_mo_matrix_eig()
  • mo_to_ao()
  • mo_to_ao_no_overlap()
  • mo_two_e_integral()
  • mo_two_e_integral_erf()
  • mo_two_e_integrals_erf_index()
  • mo_two_e_integrals_index()
  • modify_bitmasks_for_hole()
  • modify_bitmasks_for_hole_in_out()
  • modify_bitmasks_for_particl()
  • molden()
  • mono_excitation_wee()
  • mpi_print()
  • multiply_poly()
  • n_pt_sup()
  • nai_pol_mult()
  • nai_pol_mult_erf()
  • nai_pol_mult_erf_ao()
  • new_parallel_job()
  • new_zmq_pair_socket()
  • new_zmq_pull_socket()
  • new_zmq_push_socket()
  • new_zmq_sub_socket()
  • new_zmq_to_qp_run_socket()
  • normalize()
  • number_of_holes()
  • number_of_holes_verbose()
  • number_of_particles()
  • number_of_particles_verbose()
  • occ_pattern_of_det()
  • occ_pattern_search_key()
  • occ_pattern_to_dets()
  • occ_pattern_to_dets_size()
  • ortho_canonical()
  • ortho_lowdin()
  • ortho_qr()
  • ortho_qr_unblocked()
  • orthonormalize_mos()
  • overlap_bourrin_deriv_x()
  • overlap_bourrin_dipole()
  • overlap_bourrin_spread()
  • overlap_bourrin_x()
  • overlap_gaussian_x()
  • overlap_x_abs()
  • past_d1()
  • past_d2()
  • perturb_buffer_by_mono_dummy()
  • perturb_buffer_by_mono_epstein_nesbet()
  • perturb_buffer_by_mono_epstein_nesbet_2x2()
  • perturb_buffer_by_mono_epstein_nesbet_2x2_no_ci_diag()
  • perturb_buffer_by_mono_moller_plesset()
  • perturb_buffer_by_mono_qdpt()
  • perturb_buffer_dummy()
  • perturb_buffer_epstein_nesbet()
  • perturb_buffer_epstein_nesbet_2x2()
  • perturb_buffer_epstein_nesbet_2x2_no_ci_diag()
  • perturb_buffer_moller_plesset()
  • perturb_buffer_qdpt()
  • primitive_value()
  • print_det()
  • print_e_conv()
  • print_extrapolated_energy()
  • print_generators_bitmasks_holes()
  • print_generators_bitmasks_holes_for_one_generator()
  • print_generators_bitmasks_particles()
  • print_generators_bitmasks_particles_for_one_generator()
  • print_memory_usage()
  • print_spindet()
  • print_summary()
  • print_wf()
  • provide_all_mo_integrals_erf()
  • provide_everything()
  • pt2()
  • pt2_dummy()
  • pt2_epstein_nesbet()
  • pt2_epstein_nesbet_2x2()
  • pt2_epstein_nesbet_2x2_no_ci_diag()
  • pt2_find_sample()
  • pt2_find_sample_lr()
  • pt2_moller_plesset()
  • pt2_qdpt()
  • pt2_slave_inproc()
  • pull_pt2()
  • pull_pt2_results()
  • pull_selection_results()
  • push_integrals()
  • push_pt2()
  • push_pt2_results()
  • push_selection_results()
  • qp_stop()
  • qrpa()
  • qrpad()
  • qrpadd()
  • quick_dsort()
  • quick_i2sort()
  • quick_i8sort()
  • quick_isort()
  • quick_sort()
  • read_dets()
  • recentered_poly2()
  • remove_duplicates_in_psi_det()
  • remove_duplicates_in_selection_buffer()
  • remove_small_contributions()
  • reorder_core_orb()
  • reset_zmq_addresses()
  • resident_memory()
  • resize_h_apply_buffer()
  • rho_ab_to_rho_oc()
  • rho_oc_to_rho_ab()
  • rint()
  • rint1()
  • rint_large_n()
  • rint_sum()
  • rinteg()
  • rintgauss()
  • roothaan_hall_scf()
  • routine()
  • routine_e_conv()
  • routine_example_psi_det()
  • routine_save_one_e_dm()
  • rs_ks_scf()
  • run()
  • run_cipsi()
  • run_pt2_slave()
  • run_selection_slave()
  • run_slave_cipsi()
  • run_slave_main()
  • run_stochastic_cipsi()
  • s2_u_0()
  • s2_u_0_nstates()
  • sabpartial()
  • save_energy()
  • save_erf_two_e_integrals_ao()
  • save_erf_two_e_integrals_mo()
  • save_erf_two_e_ints_ao_into_ints_ao()
  • save_erf_two_e_ints_mo_into_ints_mo()
  • save_iterations()
  • save_mos()
  • save_mos_truncated()
  • save_natorb()
  • save_natural_mos()
  • save_one_e_dm()
  • save_ortho_mos()
  • save_ref_determinant()
  • save_wavefunction()
  • save_wavefunction_general()
  • save_wavefunction_specified()
  • save_wavefunction_truncated()
  • save_wavefunction_unsorted()
  • scf()
  • select_connected()
  • select_singles_and_doubles()
  • selection_collector()
  • selection_slave_inproc()
  • set_bit_to_integer()
  • set_bitmask_hole_as_input()
  • set_bitmask_particl_as_input()
  • set_natural_mos()
  • set_order()
  • set_order_big()
  • sort()
  • sort_dets_ab()
  • sort_dets_ab_v()
  • sort_dets_ba_v()
  • sort_dets_by_det_search_key()
  • sort_selection_buffer()
  • sorted_dnumber()
  • sorted_i2number()
  • sorted_i8number()
  • sorted_inumber()
  • sorted_number()
  • spin_det_search_key()
  • splash_pq()
  • spot_isinwf()
  • step_function_becke()
  • svd()
  • switch_qp_run_to_master()
  • tamiser()
  • task_done_to_taskserver()
  • tasks_done_to_taskserver()
  • testteethbuilding()
  • total_memory()
  • two_e_integrals_index()
  • two_e_integrals_index_reverse()
  • u_0_h_u_0()
  • u_0_h_u_0_two_e()
  • u_0_s2_u_0()
  • u_dot_u()
  • u_dot_v()
  • v_e_n()
  • v_grad_rho_oc_to_v_grad_rho_ab()
  • v_phi()
  • v_r()
  • v_rho_ab_to_v_rho_oc()
  • v_rho_oc_to_v_rho_ab()
  • v_theta()
  • vcorrlr()
  • wait_for_next_state()
  • wait_for_state()
  • wait_for_states()
  • wall_time()
  • wallis()
  • wf_of_psi_bilinear_matrix()
  • write_ao_basis()
  • write_bool()
  • write_double()
  • write_geometry()
  • write_git_log()
  • write_int()
  • write_integrals_erf()
  • write_intro_gamess()
  • write_mo_basis()
  • write_spindeterminants()
  • write_time()
  • zmq_abort()
  • zmq_delete_task()
  • zmq_delete_tasks()
  • zmq_delete_tasks_async_recv()
  • zmq_delete_tasks_async_send()
  • zmq_get8_dvector()
  • zmq_get8_ivector()
  • zmq_get_dmatrix()
  • zmq_get_dvector()
  • zmq_get_i8matrix()
  • zmq_get_imatrix()
  • zmq_get_int()
  • zmq_get_int_nompi()
  • zmq_get_ivector()
  • zmq_get_n_det()
  • zmq_get_n_det_alpha_unique()
  • zmq_get_n_det_beta_unique()
  • zmq_get_n_det_generators()
  • zmq_get_n_det_selectors()
  • zmq_get_n_states()
  • zmq_get_n_states_diag()
  • zmq_get_psi()
  • zmq_get_psi_bilinear()
  • zmq_get_psi_bilinear_matrix_columns()
  • zmq_get_psi_bilinear_matrix_order()
  • zmq_get_psi_bilinear_matrix_rows()
  • zmq_get_psi_bilinear_matrix_values()
  • zmq_get_psi_coef()
  • zmq_get_psi_det()
  • zmq_get_psi_det_alpha_unique()
  • zmq_get_psi_det_beta_unique()
  • zmq_get_psi_det_size()
  • zmq_get_psi_notouch()
  • zmq_port()
  • zmq_pt2()
  • zmq_put8_dvector()
  • zmq_put8_ivector()
  • zmq_put_dmatrix()
  • zmq_put_dvector()
  • zmq_put_i8matrix()
  • zmq_put_imatrix()
  • zmq_put_int()
  • zmq_put_ivector()
  • zmq_put_n_det()
  • zmq_put_n_det_alpha_unique()
  • zmq_put_n_det_beta_unique()
  • zmq_put_n_det_generators()
  • zmq_put_n_det_selectors()
  • zmq_put_n_states()
  • zmq_put_n_states_diag()
  • zmq_put_psi()
  • zmq_put_psi_bilinear()
  • zmq_put_psi_bilinear_matrix_columns()
  • zmq_put_psi_bilinear_matrix_order()
  • zmq_put_psi_bilinear_matrix_rows()
  • zmq_put_psi_bilinear_matrix_values()
  • zmq_put_psi_coef()
  • zmq_put_psi_det()
  • zmq_put_psi_det_alpha_unique()
  • zmq_put_psi_det_beta_unique()
  • zmq_put_psi_det_size()
  • zmq_selection()
  • zmq_set_running()