diff --git a/REPLACE b/REPLACE index 31d939f8..89a62125 100755 --- a/REPLACE +++ b/REPLACE @@ -1,571 +1,180 @@ # This file contains all the renamings that occured between qp1 and qp2. - -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals" -qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals" -qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals" +qp_name aa_operator_bielec -r aa_operator_two_e +qp_name ac_operator_bielec -r ac_operator_two_e +qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha +qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp +qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta +qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp +qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf +qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz +qp_name ao_bielec_integral -r ao_two_e_integral +qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf +qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel +qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz +qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector +qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map +qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc +qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave +qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp +qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector +qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map +qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc +qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave +qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp +qp_name ao_integrals_n_e qp_name ao_mono_elec_integral --rename="ao_one_e_integrals" -qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals" -qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals" -qp_name io_mo_integrals --rename="io_mo_two_e_integrals" -qp_name io_ao_integrals --rename="io_ao_two_e_integrals" -qp_name read_ao_integrals --rename="read_ao_two_e_integrals" -qp_name read_mo_integrals --rename="read_mo_two_e_integrals" -qp_name write_mo_integrals --rename="write_mo_two_e_integrals" -qp_name write_ao_integrals --rename="write_ao_two_e_integrals" -qp_name ao_two_e_integrals --rename="ao_two_e_ints" -qp_name mo_two_e_integrals --rename="mo_two_e_ints" -qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints" +qp_name ao_mono_elec_integral --rename=ao_one_e_integrals +qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom +qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom +qp_name ao_nucl_elec_integrals -r ao_integrals_n_e +qp_name ao_nucl_elec_integrals -r ao_integrals_n_e +qp_name ao_nucl_elec_interals -r ao_integrals_n_e +qp_name ao_nucl_elec_interals -r ao_integrals_n_e +qp_name a_operator_bielec -r a_operator_two_e qp_name ao_two_e_erf_integrals --rename="ao_two_e_erf_ints" -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf +qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints +qp_name ao_two_e_integrals --rename="ao_two_e_ints" +qp_name ao_two_e_integrals --rename=ao_two_e_ints +qp_name bielec +qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse +qp_name bielec_integrals_index -r two_e_integrals_index +qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy +qp_name bielec -r two-electron +qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx +qp_name bielec_tmp_0 -r two_e_tmp_0 +qp_name bielec_tmp_1 -r two_e_tmp_1 +qp_name bielec_tmp_2 -r two_e_tmp_2 +qp_name bielec_tmp_3 -r two_e_tmp_3 +qp_name bielectronic -r two-electron +qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf +qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals +qp_name connected_to_ref_by_mono -r connected_to_ref_by_single +qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo +qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo +qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo +qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo +qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e +qp_name disk_access_ao_integrals_erf qp_name disk_access_ao_integrals_erf io_ao_integrals_erf qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf +qp_name disk_access_ao_integrals --rename="io_ao_two_e_integrals" +qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals +qp_name disk_access_ao_one_integrals --rename="io_ao_one_e_integrals" +qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e +qp_name disk_access_mo_integrals --rename="io_mo_two_e_integrals" +qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals +qp_name disk_access_mo_one_integrals --rename="io_mo_one_e_integrals" +qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals +qp_name disk_access_mo_one_integrals --replace="io_mo_one_e_integrals" +qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion +qp_name do_mono_excitation -r do_single_excitation +qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num +qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf +qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals +qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals +qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo +qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo +qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo +qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo +qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num +qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf +qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals +qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf +qp_name get_ao_bielec_integral -r get_ao_two_e_integral +qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero +qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf +qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero +qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals +qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange +qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose +qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single +qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange +qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf +qp_name get_mo_bielec_integral -r get_two_e_integral +qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz +qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii +qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb +qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii +qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii +qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 +qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij +qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf +qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii +qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 +qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij +qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals +qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock +qp_name get_mono_excitation -r get_single_excitation +qp_name get_mono_excitation_spin +qp_name get_mono_excitation_spin -r get_single_excitation_spin +qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt +qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf qp_name give_polynom_mult_center_mono_elec give_polynomial_mult_center_one_e qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work +qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp +qp_name H_S2_u_0_bielec_nstates_openmp_work_ qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int" -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose +qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work +qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ +qp_name i_H_j_bielec -r i_H_j_two_e +qp_name i_H_j_monoelec -r i_H_j_one_e +qp_name i_H_j_monoelec -r i_H_j_one_e +qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single - -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda - -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe -qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe - - -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals +qp_name io_ao_integrals --rename="io_ao_two_e_integrals" qp_name io_ao_integrals --rename=io_ao_two_e_integrals -qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy +qp_name io_mo_integrals --rename="io_mo_two_e_integrals" +qp_name io_mo_integrals --rename=io_mo_two_e_integrals +qp_name is_connected_to_by_mono -r is_connected_to_by_single +qp_name i_Wee_j_mono -r i_Wee_j_single +qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e +qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf +qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao +qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao +qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange +qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao +qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj +qp_name mo_bielec_integral -r mo_two_e_integral +qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index +qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map +qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij +qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index +qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe -qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_ao_integrals --rename=io_ao_two_e_integrals -qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf -qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy +qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals +qp_name mo_mono_elec_integrals -r mo_one_e_integrals qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy +qp_name mono_excitation_wee -r single_excitation_wee +qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals +qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom +qp_name mo_nucl_elec_integrals -r mo_integrals_n_e +qp_name mo_nucl_elec_integrals -r mo_integrals_n_e +qp_name mo_tot_num -r mo_num +qp_name mo_two_e_erf_integrals --rename="mo_two_e_erf_ints" +qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints +qp_name mo_two_e_integrals --rename="mo_two_e_ints" +qp_name mo_two_e_integrals --rename=mo_two_e_ints qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao -qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha @@ -574,303 +183,59 @@ qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta +qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft +qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft +qp_name one_body_dm_mo -r one_e_dm_mo qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r qp_name one_body_spin_density_ao -r one_e_spin_density_ao qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo -qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo -qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name one_electron_energy -r one_e_energy qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe +qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda +qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda +qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe +qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda +qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe +qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda +qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe +qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe +qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe +qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda +qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda +qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_mono_elec_integral --rename=mo_mono_elec_integrals -qp_name mo_nucl_elec_integral --rename=mo_nucl_elec_integrals -qp_name mo_kinetic_integral --rename=mo_kinetic_integrals -qp_name disk_access_mo_one_integrals --rename=io_mo_one_e_integrals -qp_name disk_access_ao_one_integrals --rename=io_ao_one_e_integrals -qp_name ao_mono_elec_integral --rename=ao_one_e_integrals -qp_name disk_access_ao_integrals --rename=io_ao_two_e_integrals -qp_name disk_access_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_mo_integrals --rename=io_mo_two_e_integrals -qp_name io_ao_integrals --rename=io_ao_two_e_integrals +qp_name psi_energy_bielec -r psi_energy_two_e +qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e +qp_name read_ao_integrals --rename="read_ao_two_e_integrals" qp_name read_ao_integrals --rename=read_ao_two_e_integrals -qp_name read_mo_integrals --rename=read_mo_two_e_integrals -qp_name write_mo_integrals --rename=write_mo_two_e_integrals -qp_name write_ao_integrals --rename=write_ao_two_e_integrals -qp_name ao_two_e_integrals --rename=ao_two_e_ints -qp_name mo_two_e_integrals --rename=mo_two_e_ints -qp_name mo_two_e_erf_integrals --rename=mo_two_e_erf_ints -qp_name ao_two_e_erf_integrals --rename=ao_two_e_erf_ints -qp_name ezfio_set_mo_two_e_ints_io_mo_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_ints_io_ao_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name mo_tot_num -r mo_num -qp_name ezfio_set_mo_basis_mo_tot_num -r ezfio_set_mo_basis_mo_num -qp_name ezfio_get_mo_basis_mo_tot_num -r ezfio_get_mo_basis_mo_num -qp_name ezfio_set_ao_two_e_integrals_disk_access_ao_integrals -r ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_disk_access_mo_integrals -r ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -qp_name ezfio_set_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_set_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_get_mo_two_e_integrals_io_mo_two_e_integrals -r ezfio_get_mo_two_e_ints_io_mo_two_e_integrals -qp_name ezfio_set_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_set_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_get_ao_two_e_integrals_io_ao_two_e_integrals -r ezfio_get_ao_two_e_ints_io_ao_two_e_integrals -qp_name ezfio_set_ao_two_e_erf_integrals_disk_access_ao_integrals_erf -r ezfio_set_ao_two_e_erf_ints_io_ao_two_e_integrals_erf -qp_name ezfio_set_mo_two_e_erf_integrals_disk_access_mo_integrals_erf -r ezfio_set_mo_two_e_erf_ints_io_mo_two_e_integrals_erf -qp_name disk_access_ao_integrals_erf -r io_ao_integrals_erf -qp_name disk_access_mo_integrals_erf -r io_mo_integrals_erf -qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf -qp_name ao_integrals_n_e -qp_name ao_nucl_elec_interals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals -r ao_integrals_n_e -qp_name ao_nucl_elec_integrals_per_atom -r ao_integrals_n_e_per_atom -qp_name bi_elec_ref_bitmask_energy -r ref_bitmask_two_e_energy -qp_name mono_elec_ref_bitmask_energy -r ref_bitmask_one_e_energy -qp_name kinetic_ref_bitmask_energy -r ref_bitmask_kinetic_energy -qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_e_n_energy -qp_name disk_access_ao_integrals_erf -qp_name mo_bielec_integral_jj -qp_name mo_bielec_integral_jj -r mo_two_e_integrals_jj -qp_name mo_bielec_integral_jj_anti -r mo_two_e_integrals_jj_anti -qp_name mo_bielec_integral_jj_anti_from_ao -r mo_two_e_integrals_jj_anti_from_ao -qp_name mo_bielec_integral_jj_anti_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange -r mo_two_e_integrals_jj_exchange -qp_name mo_bielec_integral_jj_exchange_from_ao -r mo_two_e_integrals_jj_exchange_from_ao -qp_name mo_bielec_integral_vv_anti_from_ao -r mo_two_e_integrals_vv_anti_from_ao -qp_name mo_bielec_integral_vv_exchange_from_ao -r mo_two_e_integrals_vv_exchange_from_ao -qp_name mo_bielec_integral_vv_from_ao -r mo_two_e_integrals_vv_from_ao -qp_name mo_bielec_integrals_erf_in_map -r mo_two_e_integrals_erf_in_map -qp_name mo_bielec_integrals_in_map -r mo_two_e_integrals_in_map -qp_name ao_bielec_integrals_in_map -r ao_two_e_integrals_in_map -qp_name ao_bielec_integrals_erf_in_map -r ao_two_e_integrals_erf_in_map -qp_name mo_mono_elec_integrals -r mo_one_e_integrals -qp_name mo_nucl_elec_integrals -r mo_integrals_n_e -qp_name mo_nucl_elec_integrals_per_atom -r mo_integrals_n_e_per_atom -qp_name I_x1_pol_mult_mono_elec -r I_x1_pol_mult_one_e -qp_name I_x2_pol_mult_mono_elec -r I_x2_pol_mult_one_e -qp_name give_polynom_mult_center_mono_elec -r give_polynomial_mult_center_one_e -qp_name give_polynom_mult_center_mono_elec_erf -r give_polynomial_mult_center_one_e_erf -qp_name give_polynom_mult_center_mono_elec_erf_opt -r give_polynomial_mult_center_one_e_erf_opt -qp_name i_H_j_mono_spin_monoelec -r i_H_j_mono_spin_one_e -qp_name diag_H_mat_elem_monoelec -r diag_H_mat_elem_one_e -qp_name i_H_j_monoelec -r i_H_j_one_e -qp_name get_mo_bielec_integral -r get_two_e_integral -qp_name ao_bielec_integrals_in_map_slave_tcp -r ao_two_e_integrals_in_map_slave_tcp -qp_name get_ao_bielec_integrals_non_zero -r get_ao_two_e_integrals_non_zero -qp_name bielec -qp_name bielec -r two-electron -qp_name ao_bielec_integral -r ao_two_e_integral -qp_name compute_ao_bielec_integrals -r compute_ao_two_e_integrals -qp_name mo_bielec_integral_jj_from_ao -r mo_two_e_integral_jj_from_ao -qp_name bielec_tmp_1 -r two_e_tmp_1 -qp_name bielec_tmp_2 -r two_e_tmp_2 -qp_name bielec_tmp_3 -r two_e_tmp_3 -qp_name mo_bielec_integrals_index -r mo_two_e_integrals_index -qp_name bielec_tmp_0_idx -r two_e_tmp_0_idx -qp_name bielec_tmp_0 -r two_e_tmp_0 -qp_name get_ao_bielec_integrals -r get_ao_two_e_integrals -qp_name bielectronic -r two-electron -qp_name bielec_integrals_index -r two_e_integrals_index -qp_name mo_bielec_integral -r mo_two_e_integral -qp_name mo_bielec_integrals_ij -r mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_ij -r get_mo_two_e_integrals_ij -qp_name get_mo_bielec_integrals_i1j1 -r get_mo_two_e_integrals_i1j1 -qp_name get_mo_bielec_integrals_coulomb -r get_mo_two_e_integrals_coulomb -qp_name get_mo_bielec_integrals_coulomb_ii -r get_mo_two_e_integrals_coulomb_ii -qp_name get_mo_bielec_integrals_exch_ii -r get_mo_two_e_integrals_exch_ii -qp_name get_mo_bielec_integrals -r get_mo_two_e_integrals -qp_name get_ao_bielec_integrals_erf -r get_ao_two_e_integrals_erf -qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo -qp_name get_mo_bielec_integral_erf -r get_mo_two_e_integral_erf -qp_name get_ao_bielec_integral_erf -r get_ao_two_e_integral_erf -qp_name bielec_integrals_index_reverse -r two_e_integrals_index_reverse -qp_name get_mo_bielec_integrals_erf -r get_mo_two_e_integrals_erf -qp_name ao_bielec_integral_schwartz -r ao_two_e_integral_schwartz -qp_name get_mo_bielec_integrals_erf_ij -r get_mo_two_e_integrals_erf_ij -qp_name get_mo_bielec_integrals_erf_i1j1 -r get_mo_two_e_integrals_erf_i1j1 -qp_name get_mo_bielec_integral_schwartz -r get_mo_two_e_integral_schwartz -qp_name get_ao_bielec_integrals_erf_non_zero -r get_ao_two_e_integrals_erf_non_zero -qp_name compute_ao_bielec_integrals_erf -r compute_ao_two_e_integrals_erf -qp_name mo_bielec_integrals_erf_index -r mo_two_e_integrals_erf_index -qp_name get_mo_bielec_integrals_erf_exch_ii -r get_mo_two_e_integrals_erf_exch_ii -qp_name get_mo_bielec_integrals_erf_coulomb_ii -r get_mo_two_e_integrals_erf_coulomb_ii -qp_name mo_bielec_integral_erf -r mo_two_e_integral_erf -qp_name i_H_j_bielec -r i_H_j_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work -qp_name H_S2_u_0_bielec_nstates_openmp_work_1 -r H_S2_u_0_two_e_nstates_openmp_work_1 -qp_name H_S2_u_0_bielec_nstates_openmp_work_2 -r H_S2_u_0_two_e_nstates_openmp_work_2 -qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_work_3 -qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4 -qp_name H_S2_u_0_bielec_nstates_openmp -r H_S2_u_0_two_e_nstates_openmp -qp_name ac_operator_bielec -r ac_operator_two_e -qp_name aa_operator_bielec -r aa_operator_two_e -qp_name a_operator_bielec -r a_operator_two_e -qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_ -qp_name ao_bielec_integral_erf -r ao_two_e_integral_erf -qp_name psi_energy_bielec -r psi_energy_two_e -qp_name ao_bielec_integrals_in_map_slave_inproc -r ao_two_e_integrals_in_map_slave_inproc -qp_name ao_bielec_integrals_in_map_collector -r ao_two_e_integrals_in_map_collector -qp_name ao_bielec_integral_schwartz_accel -r ao_two_e_integral_schwartz_accel -qp_name get_ao_bielec_integral -r get_ao_two_e_integral -qp_name ao_bielec_integrals_in_map_slave -r ao_two_e_integrals_in_map_slave -qp_name ao_bielec_integral_erf_schwartz -r ao_two_e_integral_erf_schwartz -qp_name ao_bielec_integral_schwartz_accel_erf -r ao_two_e_integral_schwartz_accel_erf -qp_name ao_bielec_integrals_erf_in_map_slave_tcp -r ao_two_e_integrals_erf_in_map_slave_tcp -qp_name ao_bielec_integrals_erf_in_map_slave -r ao_two_e_integrals_erf_in_map_slave -qp_name ao_bielec_integrals_erf_in_map_slave_inproc -r ao_two_e_integrals_erf_in_map_slave_inproc -qp_name ao_bielec_integrals_erf_in_map_collector -r ao_two_e_integrals_erf_in_map_collector -qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao +qp_name read_mo_integrals --rename="read_mo_two_e_integrals" +qp_name read_mo_integrals --rename=read_mo_two_e_integrals +qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy qp_name save_erf_bi_elec_integrals_mo -r save_erf_two_e_integrals_mo -qp_name ao_bi_elec_integral_beta -r ao_two_e_integral_beta -qp_name ao_bi_elec_integral_alpha -r ao_two_e_integral_alpha -qp_name ao_bi_elec_integral_alpha_tmp -r ao_two_e_integral_alpha_tmp -qp_name ao_bi_elec_integral_beta_tmp -r ao_two_e_integral_beta_tmp -qp_name data_one_body_alpha_dm_mo -r data_one_body_dm_alpha_mo -qp_name data_one_body_beta_dm_mo -r data_one_body_dm_beta_mo -qp_name one_body_dm_alpha_ao_for_dft -r one_e_dm_alpha_ao_for_dft -qp_name one_body_dm_alpha_at_r -r one_e_dm_alpha_at_r -qp_name one_body_dm_ao_alpha -r one_e_dm_ao_alpha -qp_name one_body_dm_ao_beta -r one_e_dm_ao_beta -qp_name one_body_dm_average_mo_for_dft -r one_e_dm_average_mo_for_dft -qp_name one_body_dm_beta_ao_for_dft -r one_e_dm_beta_ao_for_dft -qp_name one_body_dm_beta_at_r -r one_e_dm_beta_at_r -qp_name one_body_dm_dagger_mo_spin_index -r one_e_dm_dagger_mo_spin_index -qp_name one_body_dm_mo -r one_e_dm_mo -qp_name one_body_dm_mo_alpha -r one_e_dm_mo_alpha -qp_name one_body_dm_mo_alpha_average -r one_e_dm_mo_alpha_average -qp_name one_body_dm_mo_alpha_for_dft -r one_e_dm_mo_alpha_for_dft -qp_name one_body_dm_mo_beta -r one_e_dm_mo_beta -qp_name one_body_dm_mo_beta_average -r one_e_dm_mo_beta_average -qp_name one_body_dm_mo_beta_for_dft -r one_e_dm_mo_beta_for_dft -qp_name one_body_dm_mo_diff -r one_e_dm_mo_diff -qp_name one_body_dm_mo_for_dft -r one_e_dm_mo_for_dft -qp_name one_body_dm_mo_spin_index -r one_e_dm_mo_spin_index -qp_name one_body_grad_2_dm_alpha_at_r -r one_e_grad_2_dm_alpha_at_r -qp_name one_body_grad_2_dm_beta_at_r -r one_e_grad_2_dm_beta_at_r -qp_name one_body_spin_density_ao -r one_e_spin_density_ao -qp_name one_body_spin_density_mo -r one_e_spin_density_mo -qp_name one_electron_energy -r one_e_energy -qp_name one_dm_alpha_in_r -r one_e_dm_alpha_in_r -qp_name one_dm_and_grad_alpha_in_r -r one_e_dm_and_grad_alpha_in_r -qp_name one_dm_and_grad_beta_in_r -r one_e_dm_and_grad_beta_in_r -qp_name one_dm_beta_in_r -r one_e_dm_beta_in_r -qp_name ezfio_set_aux_quantities_data_one_body_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -qp_name ezfio_set_aux_quantities_data_one_body_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_beta_dm_mo -qp_name data_one_body_dm_alpha_mo -r data_one_e_dm_alpha_mo -qp_name data_one_body_dm_beta_mo -r data_one_e_dm_beta_mo +qp_name save_erf_bielec_ints_ao_into_ints_ao -r save_erf_two_e_ints_ao_into_ints_ao +qp_name save_erf_bielec_ints_mo_into_ints_mo -r save_erf_two_e_ints_mo_into_ints_mo qp_name save_one_body_dm -r save_one_e_dm -qp_name ezfio_set_aux_quantities_data_one_e_alpha_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_alpha_mo -qp_name ezfio_set_aux_quantities_data_one_e_beta_dm_mo -r ezfio_set_aux_quantities_data_one_e_dm_beta_mo qp_name two_electron_energy -r two_e_energy -qp_name do_mono_excitation -r do_single_excitation -qp_name get_mono_excitation -r get_single_excitation -qp_name get_mono_excitation_from_fock -r get_single_excitation_from_fock -qp_name is_connected_to_by_mono -r is_connected_to_by_single -qp_name connected_to_ref_by_mono -r connected_to_ref_by_single -qp_name mono_excitation_wee -r single_excitation_wee -qp_name get_mono_excitation_spin -qp_name get_mono_excitation_spin -r get_single_excitation_spin -qp_name get_excitation_degree_vector_mono -r get_excitation_degree_vector_single -qp_name get_excitation_degree_vector_mono_or_exchange -r get_excitation_degree_vector_single_or_exchange_or_exchange -qp_name get_excitation_degree_vector_single_or_exchange_or_exchange -r get_excitation_degree_vector_single_or_exchange -qp_name get_excitation_degree_vector_mono_or_exchange_verbose -r get_excitation_degree_vector_single_or_exchange_verbose -qp_name i_h_j_mono_spin -r i_h_j_single_spin -qp_name i_Wee_j_mono -r i_Wee_j_single -qp_name potential_sr_x_alpha_ao_lda --rename=potential_x_alpha_ao_sr_lda -qp_name potential_sr_x_beta_ao_lda --rename=potential_x_beta_ao_sr_lda -qp_name potential_sr_c_alpha_ao_lda --rename=potential_c_alpha_ao_sr_lda -qp_name potential_sr_c_beta_ao_lda --rename=potential_c_beta_ao_sr_lda -qp_name potential_sr_xc_alpha_ao_lda --rename=potential_xc_alpha_ao_sr_lda -qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda -qp_name potential_sr_x_alpha_ao_pbe --rename=potential_x_alpha_ao_sr_pbe -qp_name potential_sr_x_beta_ao_pbe --rename=potential_x_beta_ao_sr_pbe -qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe -qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe -qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe -qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe -qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion - - -# qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy -# qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy -# qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e -# qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e -# qp_name is_periodic -r is_complex -# qp_name two_e_integrals_index_periodic -r two_e_integrals_index_complex -# qp_name get_ao_two_e_integral_periodic -r get_ao_two_e_integral_complex -# qp_name import_ao_integrals_periodic -r import_ao_integrals_complex -# qp_name ao_two_e_integral_periodic_map_idx_sign -r ao_two_e_integral_complex_map_idx_sign -# qp_name ao_ints_periodic_1 -r ao_ints_complex_1 -# qp_name ao_ints_periodic_2 -r ao_ints_complex_2 -# qp_name import_mo_coef_periodic -r import_mo_coef_complex -# qp_name is_periodic -r is_complex -# qp_name get_ao_two_e_integral_periodic_simple -r get_ao_two_e_integral_complex_simple -# qp_name ao_integrals_cache_periodic -r ao_integrals_cache_complex -# qp_name get_two_e_integral_periodic -r get_two_e_integral_complex -# qp_name get_ao_two_e_integrals_non_zero_periodic -r get_ao_two_e_integrals_non_zero_complex -# qp_name get_mo_two_e_integrals_exch_ii_periodic -r get_mo_two_e_integrals_exch_ii_complex -# qp_name mo_ints_periodic_2 -r mo_ints_complex_2 -# qp_name mo_ints_periodic_1 -r mo_ints_complex_1 -# qp_name get_mo_two_e_integrals_i1j1_periodic -r get_mo_two_e_integrals_i1j1_complex -# qp_name get_mo_two_e_integrals_exch_ijji_periodic -r get_mo_two_e_integrals_exch_ijji_complex -# qp_name get_mo_two_e_integrals_periodic -r get_mo_two_e_integrals_complex -# qp_name mo_integrals_cache_periodic -r mo_integrals_cache_complex -# qp_name get_two_e_integral_periodic_simple -r get_two_e_integral_complex_simple -# qp_name big_array_coulomb_integrals_periodic -r big_array_coulomb_integrals_complex -# qp_name big_array_exchange_integrals_periodic -r big_array_exchange_integrals_complex -# qp_name get_ao_two_e_integrals_periodic -r get_ao_two_e_integrals_complex -# qp_name get_ao_two_e_integrals_non_zero_jl_periodic -r get_ao_two_e_integrals_non_zero_jl_complex -# qp_name get_ao_two_e_integrals_non_zero_jl_from_list_periodic -r get_ao_two_e_integrals_non_zero_jl_from_list_complex -# qp_name mo_two_e_integral_periodic -r mo_two_e_integral_complex -# qp_name get_mo_two_e_integrals_ij_periodic -r get_mo_two_e_integrals_ij_complex -# qp_name get_mo_two_e_integrals_coulomb_ii_periodic -r get_mo_two_e_integrals_coulomb_ii_complex -# qp_name get_mo_two_e_integrals_coulomb_ijij_periodic -r get_mo_two_e_integrals_coulomb_ijij_complex -# qp_name ao_kpt_num -r ao_num_per_kpt -# qp_name mo_kpt_num -r mo_num_per_kpt -# qp_name num_kpts -r kpt_num +qp_name u_0_H_u_0_bielec -r u_0_H_u_0_two_e +qp_name write_ao_integrals --rename="write_ao_two_e_integrals" +qp_name write_ao_integrals --rename=write_ao_two_e_integrals +qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf +qp_name write_mo_integrals --rename="write_mo_two_e_integrals" +qp_name write_mo_integrals --rename=write_mo_two_e_integrals diff --git a/configure b/configure index e2521580..9e84c327 100755 --- a/configure +++ b/configure @@ -355,7 +355,6 @@ EOF EOF fi - elif [[ ${PACKAGE} = bse ]] ; then download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz diff --git a/src/determinants/h_apply.irp.f b/src/determinants/h_apply.irp.f index 44966310..f73d328a 100644 --- a/src/determinants/h_apply.irp.f +++ b/src/determinants/h_apply.irp.f @@ -292,7 +292,7 @@ subroutine copy_H_apply_buffer_to_wf call normalize(psi_coef(1,k),N_det) enddo SOFT_TOUCH N_det psi_det psi_coef - + endif end @@ -357,7 +357,7 @@ subroutine remove_duplicates_in_psi_det(found_duplicates) enddo !$OMP END DO !$OMP END PARALLEL - + if (is_complex) then if (found_duplicates) then k=0 @@ -456,150 +456,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc) enddo call omp_unset_lock(H_apply_buffer_lock(1,iproc)) end - -subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) - !todo: modify for complex - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif - use f77_zmq - implicit none - BEGIN_DOC -! Push |PT2| calculation to the collector - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_socket_push - integer, intent(in) :: N_st, i_generator - double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) - integer, intent(in) :: task_id - integer :: rc - - rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)' - stop 'error' - endif - - rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)' - stop 'error' - endif - -! Activate if zmq_socket_push is a REQ -IRP_IF ZMQ_PUSH -IRP_ELSE - integer :: idummy - rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)' - stop 'error' - endif -IRP_ENDIF - -end - -subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id) - !todo: modify for complex - if (is_complex) then - print*,irp_here,' not implemented for complex' - stop -1 - endif - use f77_zmq - implicit none - BEGIN_DOC -! Pull |PT2| calculation in the collector - END_DOC - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - integer, intent(in) :: N_st - double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st) - integer, intent(out) :: task_id - integer, intent(out) :: n, i_generator - integer :: rc - - n=0 - rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0) - if (rc == -1) then - n=9 - return - endif - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)' - stop 'error' - endif - - if (n > 0) then - - rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, '' - print *, '' - print *, '' - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)' - print *, rc - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0) - if (rc /= 8*N_st) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)' - stop 'error' - endif - - rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)' - stop 'error' - endif - - endif - -! Activate if zmq_socket_pull is a REP -IRP_IF ZMQ_PUSH -IRP_ELSE - rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0) - if (rc /= 4) then - print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)' - stop 'error' - endif -IRP_ENDIF - -end - - diff --git a/src/determinants/h_apply_zmq.template.f b/src/determinants/h_apply_zmq.template.f deleted file mode 100644 index bdea6d7b..00000000 --- a/src/determinants/h_apply_zmq.template.f +++ /dev/null @@ -1,289 +0,0 @@ -subroutine $subroutine($params_main) - implicit none - use omp_lib - use bitmasks - use f77_zmq - BEGIN_DOC - ! Calls H_apply on the |HF| determinant and selects all connected single and double - ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. - END_DOC - - $decls_main - - integer :: i - integer :: i_generator - double precision :: wall_0, wall_1 - integer(bit_kind), allocatable :: mask(:,:,:) - integer :: ispin, k - integer :: rc - character*(512) :: task - double precision, allocatable :: fock_diag_tmp(:,:) - - $initialization - PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators - - integer(ZMQ_PTR), external :: new_zmq_pair_socket - integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:) - double precision, allocatable :: H_pert_diag_generators(:,:) - double precision :: energy(N_st) - - call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') - zmq_socket_pair = new_zmq_pair_socket(.True.) - - integer, external :: zmq_put_psi - integer, external :: zmq_put_N_det_generators - integer, external :: zmq_put_N_det_selectors - integer, external :: zmq_put_dvector - - if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then - stop 'Unable to put psi on ZMQ server' - endif - if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then - stop 'Unable to put N_det_generators on ZMQ server' - endif - if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then - stop 'Unable to put N_det_selectors on ZMQ server' - endif - if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then - stop 'Unable to put energy on ZMQ server' - endif - - do i_generator=1,N_det_generators - $skip - write(task,*) i_generator - integer, external :: add_task_to_taskserver - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then - stop 'Unable to add task to taskserver' - endif - enddo - - allocate ( pt2_generators(N_states,N_det_generators), & - norm_pert_generators(N_states,N_det_generators), & - H_pert_diag_generators(N_states,N_det_generators) ) - - PROVIDE nproc N_states - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP PRIVATE(i) & - !$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) & - !$OMP num_threads(nproc+1) - i = omp_get_thread_num() - if (i == 0) then - call $subroutine_collector(zmq_socket_pull) - integer :: n, task_id - call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id) - else - call $subroutine_slave_inproc(i) - endif - !$OMP END PARALLEL - - - call end_zmq_pair_socket(zmq_socket_pair) - call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine') - - - $copy_buffer - $generate_psi_guess - - deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators) -end - -subroutine $subroutine_slave_tcp(iproc) - implicit none - integer, intent(in) :: iproc - BEGIN_DOC -! Computes a buffer over the network - END_DOC - call $subroutine_slave(0,iproc) -end - -subroutine $subroutine_slave_inproc(iproc) - implicit none - integer, intent(in) :: iproc - BEGIN_DOC -! Computes a buffer using threads - END_DOC - call $subroutine_slave(1,iproc) -end - - -subroutine $subroutine_slave(thread, iproc) - implicit none - use omp_lib - use bitmasks - use f77_zmq - integer, intent(in) :: thread - BEGIN_DOC - ! Calls H_apply on the HF determinant and selects all connected single and double - ! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script. - END_DOC - - integer, intent(in) :: iproc - integer :: i_generator - double precision :: wall_0, wall_1 - integer(bit_kind), allocatable :: mask(:,:,:) - integer :: ispin, k - double precision, allocatable :: fock_diag_tmp(:,:) - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - - integer :: worker_id, task_id, rc, N_st - character*(512) :: task - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - integer(ZMQ_PTR),external :: new_zmq_push_socket - integer(ZMQ_PTR) :: zmq_socket_push - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - integer, external :: connect_to_taskserver - if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - return - endif - - zmq_socket_push = new_zmq_push_socket(thread) - - N_st = N_states - allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), & - mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) ) - - do - integer, external :: get_task_from_taskserver - if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then - exit - endif - if (task_id == 0) exit - read(task,*) i_generator - - ! Compute diagonal of the Fock matrix - call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) - - pt2 = 0.d0 - norm_pert = 0.d0 - H_pert_diag = 0.d0 - - ! Create bit masks for holes and particles - do ispin=1,2 - do k=1,N_int - mask(k,ispin,s_hole) = & - iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,s_part) = & - iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole1) = & - iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part1) = & - iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & - not(psi_det_generators(k,ispin,i_generator)) ) - mask(k,ispin,d_hole2) = & - iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & - psi_det_generators(k,ispin,i_generator) ) - mask(k,ispin,d_part2) = & - iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & - not (psi_det_generators(k,ispin,i_generator)) ) - enddo - enddo - - if($do_double_excitations)then - call $subroutine_diexc(psi_det_generators(1,1,i_generator), & - psi_det_generators(1,1,1), & - mask(1,1,d_hole1), mask(1,1,d_part1), & - mask(1,1,d_hole2), mask(1,1,d_part2), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - if($do_mono_excitations)then - call $subroutine_monoexc(psi_det_generators(1,1,i_generator), & - mask(1,1,s_hole ), mask(1,1,s_part ), & - fock_diag_tmp, i_generator, iproc $params_post) - endif - - integer, external :: task_done_to_taskserver - if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then - print *, irp_here, ': Unable to send task_done' - endif - call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id) - - enddo - - deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag ) - - - integer, external :: disconnect_from_taskserver - if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then - continue - endif - call end_zmq_push_socket(zmq_socket_push,thread) - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - -end - -subroutine $subroutine_collector(zmq_socket_pull) - use f77_zmq - implicit none - BEGIN_DOC -! Collects results from the selection in an array of generators - END_DOC - - integer :: k, rc - - integer(ZMQ_PTR), external :: new_zmq_pull_socket - integer(ZMQ_PTR), intent(in) :: zmq_socket_pull - integer*8 :: control, accu - integer :: n, more, task_id, i_generator - - integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket - integer(ZMQ_PTR) :: zmq_to_qp_run_socket - - zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() - - double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:) - double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:) - allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states)) - allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), & - H_pert_diag_result(N_states,N_det_generators)) - - pt2_result = 0.d0 - norm_pert_result = 0.d0 - H_pert_diag_result = 0.d0 - accu = 0_8 - more = 1 - do while (more == 1) - - call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id) - if (n > 0) then - do k=1,N_states - pt2_result(k,i_generator) = pt2(k) - norm_pert_result(k,i_generator) = norm_pert(k) - H_pert_diag_result(k,i_generator) = H_pert_diag(k) - enddo - accu = accu + 1_8 - integer, external :: zmq_delete_task - if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then - stop 'Unable to delete task' - endif - endif - - enddo - - call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) - - - integer(ZMQ_PTR), external :: new_zmq_pair_socket - integer(ZMQ_PTR) :: socket_result - - socket_result = new_zmq_pair_socket(.False.) - - call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, & - N_states*N_det_generators,0) - - deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result) - - call end_zmq_pair_socket(socket_result) - -end - -