diff --git a/REPLACE b/REPLACE index 8ec6d09d..31d939f8 100755 --- a/REPLACE +++ b/REPLACE @@ -835,40 +835,42 @@ 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 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